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/Yang-fbec2e2e/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Yang-fbec2e2e/inputs/seq.fa: 1 curr_seq: _UCAACAUCAGUCUGAUAAGCUAGUACGUUAGCUUAUCAGACUGAAAGGUACAACGACCGCUCC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UCAACAUCAGUCUGAUAAGCUAGUACGUUAGCUUAUCAGACUGAAAGGUACAACGACCGCUCC 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 63 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: 320 n_atoms_counter: 320 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 63.000000 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/Yang-fbec2e2e/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Yang-fbec2e2e/inputs/seq.fa: 1 curr_seq: _UCAACAUCAGUCUGAUAAGCUAGUACGUUAGCUUAUCAGACUGAAAGGUACAACGACCGCUCC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UCAACAUCAGUCUGAUAAGCUAGUACGUUAGCUUAUCAGACUGAAAGGUACAACGACCGCUCC 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 63 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: 320 n_atoms_counter: 320 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 63.000000 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/Yang-fbec2e2e/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Yang-fbec2e2e/inputs/seq.fa: 1 curr_seq: _UCAACAUCAGUCUGAUAAGCUAGUACGUUAGCUUAUCAGACUGAAAGGUACAACGACCGCUCC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UCAACAUCAGUCUGAUAAGCUAGUACGUUAGCUUAUCAGACUGAAAGGUACAACGACCGCUCC 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 63 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: 320 n_atoms_counter: 320 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 63.000000 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/Yang-fbec2e2e/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Yang-fbec2e2e/inputs/seq.fa: 1 curr_seq: _UCAACAUCAGUCUGAUAAGCUAGUACGUUAGCUUAUCAGACUGAAAGGUACAACGACCGCUCC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UCAACAUCAGUCUGAUAAGCUAGUACGUUAGCUUAUCAGACUGAAAGGUACAACGACCGCUCC 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 63 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: 320 n_atoms_counter: 320 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 63.000000 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/Yang-fbec2e2e/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Yang-fbec2e2e/inputs/seq.fa: 1 curr_seq: _UCAACAUCAGUCUGAUAAGCUAGUACGUUAGCUUAUCAGACUGAAAGGUACAACGACCGCUCC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UCAACAUCAGUCUGAUAAGCUAGUACGUUAGCUUAUCAGACUGAAAGGUACAACGACCGCUCC 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 63 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: 320 n_atoms_counter: 320 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 63.000000 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/Yang-fbec2e2e/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Yang-fbec2e2e/inputs/seq.fa: 1 curr_seq: _UCAACAUCAGUCUGAUAAGCUAGUACGUUAGCUUAUCAGACUGAAAGGUACAACGACCGCUCC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UCAACAUCAGUCUGAUAAGCUAGUACGUUAGCUUAUCAGACUGAAAGGUACAACGACCGCUCC 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 63 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: 320 n_atoms_counter: 320 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 63.000000 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/Yang-fbec2e2e/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Yang-fbec2e2e/inputs/seq.fa: 1 curr_seq: _UCAACAUCAGUCUGAUAAGCUAGUACGUUAGCUUAUCAGACUGAAAGGUACAACGACCGCUCC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UCAACAUCAGUCUGAUAAGCUAGUACGUUAGCUUAUCAGACUGAAAGGUACAACGACCGCUCC 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 63 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: 320 n_atoms_counter: 320 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 63.000000 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/Yang-fbec2e2e/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Yang-fbec2e2e/inputs/seq.fa: 1 curr_seq: _UCAACAUCAGUCUGAUAAGCUAGUACGUUAGCUUAUCAGACUGAAAGGUACAACGACCGCUCC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UCAACAUCAGUCUGAUAAGCUAGUACGUUAGCUUAUCAGACUGAAAGGUACAACGACCGCUCC 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 63 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: 320 n_atoms_counter: 320 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 63.000000 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/Yang-fbec2e2e/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Yang-fbec2e2e/inputs/seq.fa: 1 curr_seq: _UCAACAUCAGUCUGAUAAGCUAGUACGUUAGCUUAUCAGACUGAAAGGUACAACGACCGCUCC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UCAACAUCAGUCUGAUAAGCUAGUACGUUAGCUUAUCAGACUGAAAGGUACAACGACCGCUCC 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 63 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: 320 n_atoms_counter: 320 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 63.000000 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/Yang-fbec2e2e/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Yang-fbec2e2e/inputs/seq.fa: 1 curr_seq: _UCAACAUCAGUCUGAUAAGCUAGUACGUUAGCUUAUCAGACUGAAAGGUACAACGACCGCUCC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UCAACAUCAGUCUGAUAAGCUAGUACGUUAGCUUAUCAGACUGAAAGGUACAACGACCGCUCC 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 63 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: 320 n_atoms_counter: 320 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 63.000000 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: -245.027840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.027840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.027840 (E_RNA) where: Base-Base interactions energy: 0.488 where: short stacking energy: 0.488 Base-Backbone interact. energy: -0.000 local terms energy: -245.515872 where: bonds (distance) C4'-P energy: -61.209 bonds (distance) P-C4' energy: -57.258 flat angles C4'-P-C4' energy: -46.256 flat angles P-C4'-P energy: -52.912 tors. eta vs tors. theta energy: -27.880 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: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: -245.027840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.027840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.027840 (E_RNA) where: Base-Base interactions energy: 0.488 where: short stacking energy: 0.488 Base-Backbone interact. energy: -0.000 local terms energy: -245.515872 where: bonds (distance) C4'-P energy: -61.209 bonds (distance) P-C4' energy: -57.258 flat angles C4'-P-C4' energy: -46.256 flat angles P-C4'-P energy: -52.912 tors. eta vs tors. theta energy: -27.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: -245.027840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.027840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.027840 (E_RNA) where: Base-Base interactions energy: 0.488 where: short stacking energy: 0.488 Base-Backbone interact. energy: -0.000 local terms energy: -245.515872 where: bonds (distance) C4'-P energy: -61.209 bonds (distance) P-C4' energy: -57.258 flat angles C4'-P-C4' energy: -46.256 flat angles P-C4'-P energy: -52.912 tors. eta vs tors. theta energy: -27.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: -245.027840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.027840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.027840 (E_RNA) where: Base-Base interactions energy: 0.488 where: short stacking energy: 0.488 Base-Backbone interact. energy: -0.000 local terms energy: -245.515872 where: bonds (distance) C4'-P energy: -61.209 bonds (distance) P-C4' energy: -57.258 flat angles C4'-P-C4' energy: -46.256 flat angles P-C4'-P energy: -52.912 tors. eta vs tors. theta energy: -27.880 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: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: -245.027840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.027840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.027840 (E_RNA) where: Base-Base interactions energy: 0.488 where: short stacking energy: 0.488 Base-Backbone interact. energy: -0.000 local terms energy: -245.515872 where: bonds (distance) C4'-P energy: -61.209 bonds (distance) P-C4' energy: -57.258 flat angles C4'-P-C4' energy: -46.256 flat angles P-C4'-P energy: -52.912 tors. eta vs tors. theta energy: -27.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: -245.027840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.027840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.027840 (E_RNA) where: Base-Base interactions energy: 0.488 where: short stacking energy: 0.488 Base-Backbone interact. energy: -0.000 local terms energy: -245.515872 where: bonds (distance) C4'-P energy: -61.209 bonds (distance) P-C4' energy: -57.258 flat angles C4'-P-C4' energy: -46.256 flat angles P-C4'-P energy: -52.912 tors. eta vs tors. theta energy: -27.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: -245.027840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.027840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.027840 (E_RNA) where: Base-Base interactions energy: 0.488 where: short stacking energy: 0.488 Base-Backbone interact. energy: -0.000 local terms energy: -245.515872 where: bonds (distance) C4'-P energy: -61.209 bonds (distance) P-C4' energy: -57.258 flat angles C4'-P-C4' energy: -46.256 flat angles P-C4'-P energy: -52.912 tors. eta vs tors. theta energy: -27.880 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: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: -245.027840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.027840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.027840 (E_RNA) where: Base-Base interactions energy: 0.488 where: short stacking energy: 0.488 Base-Backbone interact. energy: -0.000 local terms energy: -245.515872 where: bonds (distance) C4'-P energy: -61.209 bonds (distance) P-C4' energy: -57.258 flat angles C4'-P-C4' energy: -46.256 flat angles P-C4'-P energy: -52.912 tors. eta vs tors. theta energy: -27.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: -245.027840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.027840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.027840 (E_RNA) where: Base-Base interactions energy: 0.488 where: short stacking energy: 0.488 Base-Backbone interact. energy: -0.000 local terms energy: -245.515872 where: bonds (distance) C4'-P energy: -61.209 bonds (distance) P-C4' energy: -57.258 flat angles C4'-P-C4' energy: -46.256 flat angles P-C4'-P energy: -52.912 tors. eta vs tors. theta energy: -27.880 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: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: -245.027840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.027840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.027840 (E_RNA) where: Base-Base interactions energy: 0.488 where: short stacking energy: 0.488 Base-Backbone interact. energy: -0.000 local terms energy: -245.515872 where: bonds (distance) C4'-P energy: -61.209 bonds (distance) P-C4' energy: -57.258 flat angles C4'-P-C4' energy: -46.256 flat angles P-C4'-P energy: -52.912 tors. eta vs tors. theta energy: -27.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -380.213234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.213234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.213234 (E_RNA) where: Base-Base interactions energy: -192.956 where: short stacking energy: -139.892 Base-Backbone interact. energy: -0.436 local terms energy: -186.820842 where: bonds (distance) C4'-P energy: -41.462 bonds (distance) P-C4' energy: -41.232 flat angles C4'-P-C4' energy: -46.136 flat angles P-C4'-P energy: -30.633 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: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -321.125762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.125762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.125762 (E_RNA) where: Base-Base interactions energy: -134.859 where: short stacking energy: -132.393 Base-Backbone interact. energy: -0.339 local terms energy: -185.927229 where: bonds (distance) C4'-P energy: -42.591 bonds (distance) P-C4' energy: -40.828 flat angles C4'-P-C4' energy: -43.376 flat angles P-C4'-P energy: -20.541 tors. eta vs tors. theta energy: -38.592 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: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -314.022175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.022175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.022175 (E_RNA) where: Base-Base interactions energy: -149.613 where: short stacking energy: -133.655 Base-Backbone interact. energy: -0.202 local terms energy: -164.207581 where: bonds (distance) C4'-P energy: -28.958 bonds (distance) P-C4' energy: -36.508 flat angles C4'-P-C4' energy: -34.358 flat angles P-C4'-P energy: -28.501 tors. eta vs tors. theta energy: -35.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -266.949855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.949855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.949855 (E_RNA) where: Base-Base interactions energy: -111.412 where: short stacking energy: -105.775 Base-Backbone interact. energy: -0.411 local terms energy: -155.126674 where: bonds (distance) C4'-P energy: -30.810 bonds (distance) P-C4' energy: -37.788 flat angles C4'-P-C4' energy: -33.430 flat angles P-C4'-P energy: -25.269 tors. eta vs tors. theta energy: -27.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -264.061994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.061994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.061994 (E_RNA) where: Base-Base interactions energy: -113.785 where: short stacking energy: -113.785 Base-Backbone interact. energy: -0.321 local terms energy: -149.955392 where: bonds (distance) C4'-P energy: -36.677 bonds (distance) P-C4' energy: -31.978 flat angles C4'-P-C4' energy: -37.347 flat angles P-C4'-P energy: -21.271 tors. eta vs tors. theta energy: -22.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -258.438502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.438502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.438502 (E_RNA) where: Base-Base interactions energy: -99.860 where: short stacking energy: -94.311 Base-Backbone interact. energy: -0.577 local terms energy: -158.001719 where: bonds (distance) C4'-P energy: -36.995 bonds (distance) P-C4' energy: -34.166 flat angles C4'-P-C4' energy: -37.901 flat angles P-C4'-P energy: -33.591 tors. eta vs tors. theta energy: -15.348 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: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -248.304632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.304632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.304632 (E_RNA) where: Base-Base interactions energy: -105.915 where: short stacking energy: -80.182 Base-Backbone interact. energy: -1.141 local terms energy: -141.249025 where: bonds (distance) C4'-P energy: -39.866 bonds (distance) P-C4' energy: -42.439 flat angles C4'-P-C4' energy: -43.640 flat angles P-C4'-P energy: -7.880 tors. eta vs tors. theta energy: -7.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -245.416643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.416643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.416643 (E_RNA) where: Base-Base interactions energy: -1.441 where: short stacking energy: -1.441 Base-Backbone interact. energy: -0.000 local terms energy: -243.975456 where: bonds (distance) C4'-P energy: -60.978 bonds (distance) P-C4' energy: -57.244 flat angles C4'-P-C4' energy: -45.374 flat angles P-C4'-P energy: -52.753 tors. eta vs tors. theta energy: -27.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -245.392772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.392772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.392772 (E_RNA) where: Base-Base interactions energy: -1.441 where: short stacking energy: -1.441 Base-Backbone interact. energy: -0.000 local terms energy: -243.951453 where: bonds (distance) C4'-P energy: -60.978 bonds (distance) P-C4' energy: -57.244 flat angles C4'-P-C4' energy: -45.374 flat angles P-C4'-P energy: -52.753 tors. eta vs tors. theta energy: -27.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -245.654338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.654338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.654338 (E_RNA) where: Base-Base interactions energy: -1.441 where: short stacking energy: -1.441 Base-Backbone interact. energy: -0.000 local terms energy: -244.212887 where: bonds (distance) C4'-P energy: -60.978 bonds (distance) P-C4' energy: -57.244 flat angles C4'-P-C4' energy: -45.374 flat angles P-C4'-P energy: -52.753 tors. eta vs tors. theta energy: -27.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -429.609109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.609109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.609109 (E_RNA) where: Base-Base interactions energy: -231.470 where: short stacking energy: -164.857 Base-Backbone interact. energy: -0.109 local terms energy: -198.029325 where: bonds (distance) C4'-P energy: -37.276 bonds (distance) P-C4' energy: -44.101 flat angles C4'-P-C4' energy: -46.844 flat angles P-C4'-P energy: -29.629 tors. eta vs tors. theta energy: -40.179 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: 3 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -333.020227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.020227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.020227 (E_RNA) where: Base-Base interactions energy: -154.735 where: short stacking energy: -134.796 Base-Backbone interact. energy: 0.724 local terms energy: -179.009396 where: bonds (distance) C4'-P energy: -35.943 bonds (distance) P-C4' energy: -35.398 flat angles C4'-P-C4' energy: -46.979 flat angles P-C4'-P energy: -32.890 tors. eta vs tors. theta energy: -27.798 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: 2 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -360.005477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.005477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.005477 (E_RNA) where: Base-Base interactions energy: -198.521 where: short stacking energy: -114.866 Base-Backbone interact. energy: -1.788 local terms energy: -159.696677 where: bonds (distance) C4'-P energy: -37.881 bonds (distance) P-C4' energy: -38.384 flat angles C4'-P-C4' energy: -36.815 flat angles P-C4'-P energy: -26.063 tors. eta vs tors. theta energy: -20.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -383.993051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.993051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.993051 (E_RNA) where: Base-Base interactions energy: -216.867 where: short stacking energy: -115.727 Base-Backbone interact. energy: 0.291 local terms energy: -167.416787 where: bonds (distance) C4'-P energy: -35.825 bonds (distance) P-C4' energy: -36.931 flat angles C4'-P-C4' energy: -41.125 flat angles P-C4'-P energy: -22.140 tors. eta vs tors. theta energy: -31.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -269.800913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.800913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.800913 (E_RNA) where: Base-Base interactions energy: -115.754 where: short stacking energy: -96.453 Base-Backbone interact. energy: 1.298 local terms energy: -155.344411 where: bonds (distance) C4'-P energy: -39.668 bonds (distance) P-C4' energy: -41.098 flat angles C4'-P-C4' energy: -35.798 flat angles P-C4'-P energy: -16.521 tors. eta vs tors. theta energy: -22.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -279.340886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.340886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.340886 (E_RNA) where: Base-Base interactions energy: -115.860 where: short stacking energy: -95.313 Base-Backbone interact. energy: 0.358 local terms energy: -163.839412 where: bonds (distance) C4'-P energy: -45.441 bonds (distance) P-C4' energy: -38.141 flat angles C4'-P-C4' energy: -30.880 flat angles P-C4'-P energy: -31.485 tors. eta vs tors. theta energy: -17.892 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: 6 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -206.050821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.050821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.050821 (E_RNA) where: Base-Base interactions energy: -75.466 where: short stacking energy: -63.880 Base-Backbone interact. energy: 1.056 local terms energy: -131.640679 where: bonds (distance) C4'-P energy: -40.105 bonds (distance) P-C4' energy: -32.006 flat angles C4'-P-C4' energy: -37.191 flat angles P-C4'-P energy: -15.855 tors. eta vs tors. theta energy: -6.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -210.741309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.741309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.741309 (E_RNA) where: Base-Base interactions energy: -81.881 where: short stacking energy: -71.797 Base-Backbone interact. energy: 0.052 local terms energy: -128.912138 where: bonds (distance) C4'-P energy: -30.664 bonds (distance) P-C4' energy: -45.071 flat angles C4'-P-C4' energy: -27.945 flat angles P-C4'-P energy: -16.127 tors. eta vs tors. theta energy: -9.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -200.058791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.058791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.058791 (E_RNA) where: Base-Base interactions energy: -81.750 where: short stacking energy: -58.423 Base-Backbone interact. energy: -1.789 local terms energy: -116.520020 where: bonds (distance) C4'-P energy: -35.364 bonds (distance) P-C4' energy: -37.229 flat angles C4'-P-C4' energy: -25.359 flat angles P-C4'-P energy: -22.401 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: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -183.548078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.548078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.548078 (E_RNA) where: Base-Base interactions energy: -65.567 where: short stacking energy: -50.016 Base-Backbone interact. energy: -0.217 local terms energy: -117.764010 where: bonds (distance) C4'-P energy: -45.130 bonds (distance) P-C4' energy: -31.605 flat angles C4'-P-C4' energy: -24.471 flat angles P-C4'-P energy: -18.805 tors. eta vs tors. theta energy: 2.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -446.905943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.905943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.905943 (E_RNA) where: Base-Base interactions energy: -257.233 where: short stacking energy: -149.032 Base-Backbone interact. energy: -0.529 local terms energy: -189.144469 where: bonds (distance) C4'-P energy: -42.567 bonds (distance) P-C4' energy: -42.441 flat angles C4'-P-C4' energy: -42.786 flat angles P-C4'-P energy: -29.168 tors. eta vs tors. theta energy: -32.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -403.321108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.321108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.321108 (E_RNA) where: Base-Base interactions energy: -224.974 where: short stacking energy: -122.641 Base-Backbone interact. energy: -0.457 local terms energy: -177.889246 where: bonds (distance) C4'-P energy: -40.298 bonds (distance) P-C4' energy: -37.127 flat angles C4'-P-C4' energy: -39.462 flat angles P-C4'-P energy: -29.827 tors. eta vs tors. theta energy: -31.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -474.342950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.342950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.342950 (E_RNA) where: Base-Base interactions energy: -301.240 where: short stacking energy: -145.508 Base-Backbone interact. energy: -0.354 local terms energy: -172.749112 where: bonds (distance) C4'-P energy: -38.345 bonds (distance) P-C4' energy: -43.516 flat angles C4'-P-C4' energy: -39.568 flat angles P-C4'-P energy: -17.729 tors. eta vs tors. theta energy: -33.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -415.834152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.834152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.834152 (E_RNA) where: Base-Base interactions energy: -247.186 where: short stacking energy: -124.472 Base-Backbone interact. energy: -0.572 local terms energy: -168.075942 where: bonds (distance) C4'-P energy: -35.452 bonds (distance) P-C4' energy: -32.413 flat angles C4'-P-C4' energy: -41.358 flat angles P-C4'-P energy: -30.485 tors. eta vs tors. theta energy: -28.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -265.334267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.334267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.334267 (E_RNA) where: Base-Base interactions energy: -110.178 where: short stacking energy: -100.805 Base-Backbone interact. energy: -0.363 local terms energy: -154.793263 where: bonds (distance) C4'-P energy: -33.573 bonds (distance) P-C4' energy: -36.898 flat angles C4'-P-C4' energy: -33.899 flat angles P-C4'-P energy: -26.513 tors. eta vs tors. theta energy: -23.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -252.062166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.062166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.062166 (E_RNA) where: Base-Base interactions energy: -123.713 where: short stacking energy: -74.823 Base-Backbone interact. energy: 0.073 local terms energy: -128.421989 where: bonds (distance) C4'-P energy: -21.225 bonds (distance) P-C4' energy: -42.956 flat angles C4'-P-C4' energy: -36.277 flat angles P-C4'-P energy: -23.046 tors. eta vs tors. theta energy: -4.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -222.968178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.968178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.968178 (E_RNA) where: Base-Base interactions energy: -78.732 where: short stacking energy: -72.791 Base-Backbone interact. energy: -0.583 local terms energy: -143.653819 where: bonds (distance) C4'-P energy: -33.684 bonds (distance) P-C4' energy: -40.319 flat angles C4'-P-C4' energy: -38.860 flat angles P-C4'-P energy: -26.739 tors. eta vs tors. theta energy: -4.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -203.178503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.178503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.178503 (E_RNA) where: Base-Base interactions energy: -87.817 where: short stacking energy: -72.506 Base-Backbone interact. energy: 0.695 local terms energy: -116.056088 where: bonds (distance) C4'-P energy: -44.055 bonds (distance) P-C4' energy: -23.465 flat angles C4'-P-C4' energy: -23.523 flat angles P-C4'-P energy: -16.229 tors. eta vs tors. theta energy: -8.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -190.587484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.587484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.587484 (E_RNA) where: Base-Base interactions energy: -61.048 where: short stacking energy: -48.963 Base-Backbone interact. energy: -0.588 local terms energy: -128.951856 where: bonds (distance) C4'-P energy: -35.530 bonds (distance) P-C4' energy: -35.352 flat angles C4'-P-C4' energy: -36.440 flat angles P-C4'-P energy: -21.789 tors. eta vs tors. theta energy: 0.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -212.842165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.842165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.842165 (E_RNA) where: Base-Base interactions energy: -77.580 where: short stacking energy: -72.870 Base-Backbone interact. energy: -0.970 local terms energy: -134.292661 where: bonds (distance) C4'-P energy: -40.311 bonds (distance) P-C4' energy: -36.482 flat angles C4'-P-C4' energy: -35.220 flat angles P-C4'-P energy: -18.500 tors. eta vs tors. theta energy: -3.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -497.599659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.599659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.599659 (E_RNA) where: Base-Base interactions energy: -293.991 where: short stacking energy: -175.433 Base-Backbone interact. energy: -0.490 local terms energy: -203.118961 where: bonds (distance) C4'-P energy: -40.504 bonds (distance) P-C4' energy: -44.849 flat angles C4'-P-C4' energy: -50.385 flat angles P-C4'-P energy: -22.570 tors. eta vs tors. theta energy: -44.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -468.896286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.896286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.896286 (E_RNA) where: Base-Base interactions energy: -296.382 where: short stacking energy: -134.880 Base-Backbone interact. energy: -2.975 local terms energy: -169.538704 where: bonds (distance) C4'-P energy: -46.163 bonds (distance) P-C4' energy: -36.467 flat angles C4'-P-C4' energy: -41.526 flat angles P-C4'-P energy: -29.200 tors. eta vs tors. theta energy: -16.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -359.236456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.236456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.236456 (E_RNA) where: Base-Base interactions energy: -194.428 where: short stacking energy: -120.505 Base-Backbone interact. energy: -0.465 local terms energy: -164.343599 where: bonds (distance) C4'-P energy: -38.963 bonds (distance) P-C4' energy: -40.909 flat angles C4'-P-C4' energy: -42.476 flat angles P-C4'-P energy: -25.929 tors. eta vs tors. theta energy: -16.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -422.285893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.285893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.285893 (E_RNA) where: Base-Base interactions energy: -249.484 where: short stacking energy: -123.153 Base-Backbone interact. energy: -0.281 local terms energy: -172.521264 where: bonds (distance) C4'-P energy: -35.470 bonds (distance) P-C4' energy: -40.773 flat angles C4'-P-C4' energy: -41.027 flat angles P-C4'-P energy: -32.782 tors. eta vs tors. theta energy: -22.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -264.495588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.495588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.495588 (E_RNA) where: Base-Base interactions energy: -122.048 where: short stacking energy: -88.960 Base-Backbone interact. energy: -0.346 local terms energy: -142.101311 where: bonds (distance) C4'-P energy: -40.690 bonds (distance) P-C4' energy: -34.778 flat angles C4'-P-C4' energy: -39.838 flat angles P-C4'-P energy: -21.843 tors. eta vs tors. theta energy: -4.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -243.802731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.802731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.802731 (E_RNA) where: Base-Base interactions energy: -99.431 where: short stacking energy: -69.442 Base-Backbone interact. energy: -1.214 local terms energy: -143.157615 where: bonds (distance) C4'-P energy: -34.011 bonds (distance) P-C4' energy: -42.963 flat angles C4'-P-C4' energy: -40.559 flat angles P-C4'-P energy: -21.825 tors. eta vs tors. theta energy: -3.800 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: 9 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -244.578336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.578336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.578336 (E_RNA) where: Base-Base interactions energy: -119.288 where: short stacking energy: -68.566 Base-Backbone interact. energy: 0.971 local terms energy: -126.261346 where: bonds (distance) C4'-P energy: -35.253 bonds (distance) P-C4' energy: -31.380 flat angles C4'-P-C4' energy: -32.175 flat angles P-C4'-P energy: -18.624 tors. eta vs tors. theta energy: -8.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -225.874291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.874291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.874291 (E_RNA) where: Base-Base interactions energy: -86.971 where: short stacking energy: -65.764 Base-Backbone interact. energy: 0.461 local terms energy: -139.364137 where: bonds (distance) C4'-P energy: -35.712 bonds (distance) P-C4' energy: -40.004 flat angles C4'-P-C4' energy: -32.833 flat angles P-C4'-P energy: -17.733 tors. eta vs tors. theta energy: -13.082 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: 6 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -199.702905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.702905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.702905 (E_RNA) where: Base-Base interactions energy: -78.916 where: short stacking energy: -65.020 Base-Backbone interact. energy: 1.529 local terms energy: -122.315335 where: bonds (distance) C4'-P energy: -35.187 bonds (distance) P-C4' energy: -33.515 flat angles C4'-P-C4' energy: -34.343 flat angles P-C4'-P energy: -14.173 tors. eta vs tors. theta energy: -5.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -188.631526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.631526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.631526 (E_RNA) where: Base-Base interactions energy: -73.419 where: short stacking energy: -42.503 Base-Backbone interact. energy: -1.366 local terms energy: -113.845797 where: bonds (distance) C4'-P energy: -34.741 bonds (distance) P-C4' energy: -39.007 flat angles C4'-P-C4' energy: -30.119 flat angles P-C4'-P energy: -19.854 tors. eta vs tors. theta energy: 9.875 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: 1, replica: 4 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -512.155221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.155221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.155221 (E_RNA) where: Base-Base interactions energy: -319.952 where: short stacking energy: -147.397 Base-Backbone interact. energy: -1.249 local terms energy: -190.955205 where: bonds (distance) C4'-P energy: -43.412 bonds (distance) P-C4' energy: -46.897 flat angles C4'-P-C4' energy: -47.104 flat angles P-C4'-P energy: -23.824 tors. eta vs tors. theta energy: -29.719 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: 1 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -499.852293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.852293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.852293 (E_RNA) where: Base-Base interactions energy: -297.688 where: short stacking energy: -174.009 Base-Backbone interact. energy: -0.547 local terms energy: -201.617457 where: bonds (distance) C4'-P energy: -44.333 bonds (distance) P-C4' energy: -43.599 flat angles C4'-P-C4' energy: -44.574 flat angles P-C4'-P energy: -20.894 tors. eta vs tors. theta energy: -48.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -441.993478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.993478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.993478 (E_RNA) where: Base-Base interactions energy: -254.764 where: short stacking energy: -134.283 Base-Backbone interact. energy: 0.590 local terms energy: -187.819585 where: bonds (distance) C4'-P energy: -41.469 bonds (distance) P-C4' energy: -40.978 flat angles C4'-P-C4' energy: -47.581 flat angles P-C4'-P energy: -19.191 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: 4, replica: 3 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -309.503503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.503503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.503503 (E_RNA) where: Base-Base interactions energy: -140.914 where: short stacking energy: -103.889 Base-Backbone interact. energy: -0.436 local terms energy: -168.153495 where: bonds (distance) C4'-P energy: -42.951 bonds (distance) P-C4' energy: -42.260 flat angles C4'-P-C4' energy: -34.943 flat angles P-C4'-P energy: -25.589 tors. eta vs tors. theta energy: -22.410 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: 6 Temperature: 1.100000 Total energy: -295.908759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.908759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.908759 (E_RNA) where: Base-Base interactions energy: -143.140 where: short stacking energy: -109.646 Base-Backbone interact. energy: -0.215 local terms energy: -152.552943 where: bonds (distance) C4'-P energy: -28.958 bonds (distance) P-C4' energy: -32.743 flat angles C4'-P-C4' energy: -42.113 flat angles P-C4'-P energy: -27.628 tors. eta vs tors. theta energy: -21.112 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: 5 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -258.169375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.169375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.169375 (E_RNA) where: Base-Base interactions energy: -111.676 where: short stacking energy: -99.684 Base-Backbone interact. energy: -0.244 local terms energy: -146.250042 where: bonds (distance) C4'-P energy: -28.935 bonds (distance) P-C4' energy: -42.250 flat angles C4'-P-C4' energy: -38.115 flat angles P-C4'-P energy: -18.241 tors. eta vs tors. theta energy: -18.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -214.506802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.506802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.506802 (E_RNA) where: Base-Base interactions energy: -78.146 where: short stacking energy: -70.331 Base-Backbone interact. energy: -0.167 local terms energy: -136.192975 where: bonds (distance) C4'-P energy: -34.213 bonds (distance) P-C4' energy: -36.666 flat angles C4'-P-C4' energy: -32.340 flat angles P-C4'-P energy: -20.028 tors. eta vs tors. theta energy: -12.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -214.666959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.666959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.666959 (E_RNA) where: Base-Base interactions energy: -75.448 where: short stacking energy: -51.316 Base-Backbone interact. energy: 0.051 local terms energy: -139.270326 where: bonds (distance) C4'-P energy: -38.155 bonds (distance) P-C4' energy: -43.466 flat angles C4'-P-C4' energy: -38.269 flat angles P-C4'-P energy: -23.193 tors. eta vs tors. theta energy: 3.812 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: 6 Temperature: 1.300000 Total energy: -222.035537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.035537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.035537 (E_RNA) where: Base-Base interactions energy: -128.749 where: short stacking energy: -71.924 Base-Backbone interact. energy: 1.183 local terms energy: -94.469627 where: bonds (distance) C4'-P energy: -21.040 bonds (distance) P-C4' energy: -31.963 flat angles C4'-P-C4' energy: -32.799 flat angles P-C4'-P energy: -9.770 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: 6 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -168.757655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.757655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.757655 (E_RNA) where: Base-Base interactions energy: -63.412 where: short stacking energy: -48.045 Base-Backbone interact. energy: 1.253 local terms energy: -106.598263 where: bonds (distance) C4'-P energy: -40.699 bonds (distance) P-C4' energy: -42.499 flat angles C4'-P-C4' energy: -22.119 flat angles P-C4'-P energy: -11.225 tors. eta vs tors. theta energy: 9.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -537.059639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.059639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.059639 (E_RNA) where: Base-Base interactions energy: -339.385 where: short stacking energy: -168.153 Base-Backbone interact. energy: -0.890 local terms energy: -196.783785 where: bonds (distance) C4'-P energy: -41.363 bonds (distance) P-C4' energy: -44.426 flat angles C4'-P-C4' energy: -35.810 flat angles P-C4'-P energy: -27.894 tors. eta vs tors. theta energy: -47.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -464.255505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.255505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.255505 (E_RNA) where: Base-Base interactions energy: -280.333 where: short stacking energy: -146.609 Base-Backbone interact. energy: -0.289 local terms energy: -183.633085 where: bonds (distance) C4'-P energy: -37.545 bonds (distance) P-C4' energy: -43.456 flat angles C4'-P-C4' energy: -41.380 flat angles P-C4'-P energy: -24.206 tors. eta vs tors. theta energy: -37.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -453.894983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.894983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.894983 (E_RNA) where: Base-Base interactions energy: -276.556 where: short stacking energy: -148.464 Base-Backbone interact. energy: -0.494 local terms energy: -176.845294 where: bonds (distance) C4'-P energy: -42.904 bonds (distance) P-C4' energy: -42.703 flat angles C4'-P-C4' energy: -36.040 flat angles P-C4'-P energy: -23.269 tors. eta vs tors. theta energy: -31.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -317.447710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.447710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.447710 (E_RNA) where: Base-Base interactions energy: -168.066 where: short stacking energy: -75.450 Base-Backbone interact. energy: -2.127 local terms energy: -147.255244 where: bonds (distance) C4'-P energy: -34.774 bonds (distance) P-C4' energy: -45.606 flat angles C4'-P-C4' energy: -32.162 flat angles P-C4'-P energy: -21.223 tors. eta vs tors. theta energy: -13.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -262.894904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.894904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.894904 (E_RNA) where: Base-Base interactions energy: -106.157 where: short stacking energy: -96.261 Base-Backbone interact. energy: 0.313 local terms energy: -157.050870 where: bonds (distance) C4'-P energy: -41.237 bonds (distance) P-C4' energy: -44.824 flat angles C4'-P-C4' energy: -37.285 flat angles P-C4'-P energy: -21.544 tors. eta vs tors. theta energy: -12.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -281.605503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.605503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.605503 (E_RNA) where: Base-Base interactions energy: -130.769 where: short stacking energy: -86.232 Base-Backbone interact. energy: -1.898 local terms energy: -148.938075 where: bonds (distance) C4'-P energy: -30.630 bonds (distance) P-C4' energy: -40.683 flat angles C4'-P-C4' energy: -42.301 flat angles P-C4'-P energy: -22.798 tors. eta vs tors. theta energy: -12.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -262.007120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.007120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.007120 (E_RNA) where: Base-Base interactions energy: -115.199 where: short stacking energy: -78.874 Base-Backbone interact. energy: -0.906 local terms energy: -145.901292 where: bonds (distance) C4'-P energy: -36.286 bonds (distance) P-C4' energy: -42.854 flat angles C4'-P-C4' energy: -34.157 flat angles P-C4'-P energy: -20.344 tors. eta vs tors. theta energy: -12.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -279.237790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.237790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.237790 (E_RNA) where: Base-Base interactions energy: -152.211 where: short stacking energy: -75.230 Base-Backbone interact. energy: 0.843 local terms energy: -127.870264 where: bonds (distance) C4'-P energy: -30.718 bonds (distance) P-C4' energy: -36.574 flat angles C4'-P-C4' energy: -29.834 flat angles P-C4'-P energy: -25.926 tors. eta vs tors. theta energy: -4.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -192.055225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.055225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.055225 (E_RNA) where: Base-Base interactions energy: -96.628 where: short stacking energy: -49.736 Base-Backbone interact. energy: -3.191 local terms energy: -92.236144 where: bonds (distance) C4'-P energy: -40.703 bonds (distance) P-C4' energy: -33.988 flat angles C4'-P-C4' energy: -17.214 flat angles P-C4'-P energy: -3.819 tors. eta vs tors. theta energy: 3.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -168.847383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.847383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.847383 (E_RNA) where: Base-Base interactions energy: -44.072 where: short stacking energy: -43.188 Base-Backbone interact. energy: -0.266 local terms energy: -124.509204 where: bonds (distance) C4'-P energy: -32.786 bonds (distance) P-C4' energy: -42.769 flat angles C4'-P-C4' energy: -24.952 flat angles P-C4'-P energy: -16.512 tors. eta vs tors. theta energy: -7.490 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: 1, replica: 4 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -552.946527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.946527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.946527 (E_RNA) where: Base-Base interactions energy: -345.328 where: short stacking energy: -159.880 Base-Backbone interact. energy: -2.338 local terms energy: -205.280637 where: bonds (distance) C4'-P energy: -45.931 bonds (distance) P-C4' energy: -45.223 flat angles C4'-P-C4' energy: -40.799 flat angles P-C4'-P energy: -28.295 tors. eta vs tors. theta energy: -45.033 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: 8 Temperature: 0.950000 Total energy: -519.528264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.528264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.528264 (E_RNA) where: Base-Base interactions energy: -335.493 where: short stacking energy: -161.787 Base-Backbone interact. energy: -0.580 local terms energy: -183.456073 where: bonds (distance) C4'-P energy: -42.558 bonds (distance) P-C4' energy: -36.599 flat angles C4'-P-C4' energy: -37.849 flat angles P-C4'-P energy: -29.121 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: 3, replica: 1 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -474.369354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.369354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.369354 (E_RNA) where: Base-Base interactions energy: -313.177 where: short stacking energy: -136.263 Base-Backbone interact. energy: -0.327 local terms energy: -160.865839 where: bonds (distance) C4'-P energy: -38.686 bonds (distance) P-C4' energy: -26.801 flat angles C4'-P-C4' energy: -39.404 flat angles P-C4'-P energy: -22.678 tors. eta vs tors. theta energy: -33.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -357.382389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.382389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.382389 (E_RNA) where: Base-Base interactions energy: -191.183 where: short stacking energy: -114.267 Base-Backbone interact. energy: 0.459 local terms energy: -166.658172 where: bonds (distance) C4'-P energy: -45.176 bonds (distance) P-C4' energy: -40.161 flat angles C4'-P-C4' energy: -39.041 flat angles P-C4'-P energy: -15.693 tors. eta vs tors. theta energy: -26.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -379.629184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.629184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.629184 (E_RNA) where: Base-Base interactions energy: -202.583 where: short stacking energy: -137.137 Base-Backbone interact. energy: -0.371 local terms energy: -176.675021 where: bonds (distance) C4'-P energy: -45.310 bonds (distance) P-C4' energy: -40.221 flat angles C4'-P-C4' energy: -39.885 flat angles P-C4'-P energy: -22.356 tors. eta vs tors. theta energy: -28.903 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: 8 Temperature: 1.150000 Total energy: -255.307698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.307698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.307698 (E_RNA) where: Base-Base interactions energy: -108.319 where: short stacking energy: -72.322 Base-Backbone interact. energy: 1.809 local terms energy: -148.796932 where: bonds (distance) C4'-P energy: -38.359 bonds (distance) P-C4' energy: -37.349 flat angles C4'-P-C4' energy: -31.161 flat angles P-C4'-P energy: -23.609 tors. eta vs tors. theta energy: -18.320 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: 7, replica: 10 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -351.444484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.444484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.444484 (E_RNA) where: Base-Base interactions energy: -196.428 where: short stacking energy: -84.572 Base-Backbone interact. energy: -2.032 local terms energy: -152.983931 where: bonds (distance) C4'-P energy: -41.774 bonds (distance) P-C4' energy: -38.156 flat angles C4'-P-C4' energy: -35.566 flat angles P-C4'-P energy: -22.641 tors. eta vs tors. theta energy: -14.847 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: 5 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -255.261565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.261565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.261565 (E_RNA) where: Base-Base interactions energy: -129.918 where: short stacking energy: -87.956 Base-Backbone interact. energy: 0.495 local terms energy: -125.838494 where: bonds (distance) C4'-P energy: -25.292 bonds (distance) P-C4' energy: -33.045 flat angles C4'-P-C4' energy: -22.375 flat angles P-C4'-P energy: -29.936 tors. eta vs tors. theta energy: -15.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -188.126584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.126584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.126584 (E_RNA) where: Base-Base interactions energy: -70.537 where: short stacking energy: -61.832 Base-Backbone interact. energy: -0.218 local terms energy: -117.372208 where: bonds (distance) C4'-P energy: -36.188 bonds (distance) P-C4' energy: -35.428 flat angles C4'-P-C4' energy: -27.983 flat angles P-C4'-P energy: -19.712 tors. eta vs tors. theta energy: 1.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -193.274474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.274474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.274474 (E_RNA) where: Base-Base interactions energy: -85.061 where: short stacking energy: -56.023 Base-Backbone interact. energy: -1.004 local terms energy: -107.209619 where: bonds (distance) C4'-P energy: -35.720 bonds (distance) P-C4' energy: -40.674 flat angles C4'-P-C4' energy: -25.807 flat angles P-C4'-P energy: -4.795 tors. eta vs tors. theta energy: -0.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -524.981735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.981735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.981735 (E_RNA) where: Base-Base interactions energy: -331.507 where: short stacking energy: -156.395 Base-Backbone interact. energy: -2.003 local terms energy: -191.471434 where: bonds (distance) C4'-P energy: -45.370 bonds (distance) P-C4' energy: -34.809 flat angles C4'-P-C4' energy: -36.422 flat angles P-C4'-P energy: -31.055 tors. eta vs tors. theta energy: -43.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -559.191693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.191693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.191693 (E_RNA) where: Base-Base interactions energy: -362.895 where: short stacking energy: -162.593 Base-Backbone interact. energy: 0.886 local terms energy: -197.182655 where: bonds (distance) C4'-P energy: -36.108 bonds (distance) P-C4' energy: -45.743 flat angles C4'-P-C4' energy: -43.283 flat angles P-C4'-P energy: -23.279 tors. eta vs tors. theta energy: -48.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -483.797741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.797741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.797741 (E_RNA) where: Base-Base interactions energy: -315.340 where: short stacking energy: -143.386 Base-Backbone interact. energy: 1.103 local terms energy: -169.560269 where: bonds (distance) C4'-P energy: -35.029 bonds (distance) P-C4' energy: -42.615 flat angles C4'-P-C4' energy: -37.610 flat angles P-C4'-P energy: -24.570 tors. eta vs tors. theta energy: -29.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -460.421005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.421005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.421005 (E_RNA) where: Base-Base interactions energy: -284.401 where: short stacking energy: -139.347 Base-Backbone interact. energy: -1.160 local terms energy: -174.860176 where: bonds (distance) C4'-P energy: -40.005 bonds (distance) P-C4' energy: -31.301 flat angles C4'-P-C4' energy: -43.296 flat angles P-C4'-P energy: -26.465 tors. eta vs tors. theta energy: -33.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -342.175854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.175854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.175854 (E_RNA) where: Base-Base interactions energy: -194.437 where: short stacking energy: -99.859 Base-Backbone interact. energy: 0.286 local terms energy: -148.025103 where: bonds (distance) C4'-P energy: -30.129 bonds (distance) P-C4' energy: -41.007 flat angles C4'-P-C4' energy: -36.928 flat angles P-C4'-P energy: -26.087 tors. eta vs tors. theta energy: -13.875 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: 10 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -363.085475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.085475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.085475 (E_RNA) where: Base-Base interactions energy: -204.121 where: short stacking energy: -85.030 Base-Backbone interact. energy: -0.595 local terms energy: -158.370125 where: bonds (distance) C4'-P energy: -36.228 bonds (distance) P-C4' energy: -40.208 flat angles C4'-P-C4' energy: -42.183 flat angles P-C4'-P energy: -15.270 tors. eta vs tors. theta energy: -24.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -217.542485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.542485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.542485 (E_RNA) where: Base-Base interactions energy: -103.166 where: short stacking energy: -67.938 Base-Backbone interact. energy: -0.474 local terms energy: -113.902699 where: bonds (distance) C4'-P energy: -37.314 bonds (distance) P-C4' energy: -40.710 flat angles C4'-P-C4' energy: -22.319 flat angles P-C4'-P energy: -17.120 tors. eta vs tors. theta energy: 3.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -272.754879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.754879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.754879 (E_RNA) where: Base-Base interactions energy: -124.805 where: short stacking energy: -66.249 Base-Backbone interact. energy: -0.525 local terms energy: -147.425091 where: bonds (distance) C4'-P energy: -40.978 bonds (distance) P-C4' energy: -43.636 flat angles C4'-P-C4' energy: -34.205 flat angles P-C4'-P energy: -26.855 tors. eta vs tors. theta energy: -1.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -207.806957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.806957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.806957 (E_RNA) where: Base-Base interactions energy: -83.595 where: short stacking energy: -75.949 Base-Backbone interact. energy: -0.773 local terms energy: -123.439158 where: bonds (distance) C4'-P energy: -27.941 bonds (distance) P-C4' energy: -36.167 flat angles C4'-P-C4' energy: -33.399 flat angles P-C4'-P energy: -28.066 tors. eta vs tors. theta energy: 2.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -175.747551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.747551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.747551 (E_RNA) where: Base-Base interactions energy: -56.791 where: short stacking energy: -45.324 Base-Backbone interact. energy: 0.450 local terms energy: -119.407359 where: bonds (distance) C4'-P energy: -31.359 bonds (distance) P-C4' energy: -39.528 flat angles C4'-P-C4' energy: -30.970 flat angles P-C4'-P energy: -25.486 tors. eta vs tors. theta energy: 7.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -566.790498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.790498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.790498 (E_RNA) where: Base-Base interactions energy: -362.193 where: short stacking energy: -187.784 Base-Backbone interact. energy: 2.102 local terms energy: -206.699413 where: bonds (distance) C4'-P energy: -42.141 bonds (distance) P-C4' energy: -39.677 flat angles C4'-P-C4' energy: -45.195 flat angles P-C4'-P energy: -29.716 tors. eta vs tors. theta energy: -49.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -515.492920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.492920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.492920 (E_RNA) where: Base-Base interactions energy: -328.040 where: short stacking energy: -146.935 Base-Backbone interact. energy: -1.757 local terms energy: -185.696286 where: bonds (distance) C4'-P energy: -38.349 bonds (distance) P-C4' energy: -46.787 flat angles C4'-P-C4' energy: -43.489 flat angles P-C4'-P energy: -23.782 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: 3, replica: 8 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -497.902991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.902991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.902991 (E_RNA) where: Base-Base interactions energy: -298.958 where: short stacking energy: -156.236 Base-Backbone interact. energy: -2.437 local terms energy: -196.507993 where: bonds (distance) C4'-P energy: -44.666 bonds (distance) P-C4' energy: -39.254 flat angles C4'-P-C4' energy: -37.019 flat angles P-C4'-P energy: -32.497 tors. eta vs tors. theta energy: -43.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -485.313438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.313438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.313438 (E_RNA) where: Base-Base interactions energy: -299.399 where: short stacking energy: -145.159 Base-Backbone interact. energy: -1.391 local terms energy: -184.523550 where: bonds (distance) C4'-P energy: -41.940 bonds (distance) P-C4' energy: -44.022 flat angles C4'-P-C4' energy: -38.266 flat angles P-C4'-P energy: -26.495 tors. eta vs tors. theta energy: -33.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -357.089014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.089014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.089014 (E_RNA) where: Base-Base interactions energy: -195.619 where: short stacking energy: -108.158 Base-Backbone interact. energy: -0.969 local terms energy: -160.501172 where: bonds (distance) C4'-P energy: -45.450 bonds (distance) P-C4' energy: -33.655 flat angles C4'-P-C4' energy: -38.087 flat angles P-C4'-P energy: -20.113 tors. eta vs tors. theta energy: -23.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -352.825641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.825641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.825641 (E_RNA) where: Base-Base interactions energy: -204.360 where: short stacking energy: -111.148 Base-Backbone interact. energy: -0.458 local terms energy: -148.007076 where: bonds (distance) C4'-P energy: -36.268 bonds (distance) P-C4' energy: -43.717 flat angles C4'-P-C4' energy: -32.065 flat angles P-C4'-P energy: -14.896 tors. eta vs tors. theta energy: -21.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -284.227827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.227827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.227827 (E_RNA) where: Base-Base interactions energy: -149.804 where: short stacking energy: -83.802 Base-Backbone interact. energy: -0.568 local terms energy: -133.855686 where: bonds (distance) C4'-P energy: -38.886 bonds (distance) P-C4' energy: -32.043 flat angles C4'-P-C4' energy: -31.248 flat angles P-C4'-P energy: -19.640 tors. eta vs tors. theta energy: -12.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -205.529352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.529352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.529352 (E_RNA) where: Base-Base interactions energy: -89.538 where: short stacking energy: -83.278 Base-Backbone interact. energy: -0.234 local terms energy: -115.757923 where: bonds (distance) C4'-P energy: -22.897 bonds (distance) P-C4' energy: -31.088 flat angles C4'-P-C4' energy: -34.327 flat angles P-C4'-P energy: -18.038 tors. eta vs tors. theta energy: -9.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -249.473082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.473082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.473082 (E_RNA) where: Base-Base interactions energy: -128.768 where: short stacking energy: -81.545 Base-Backbone interact. energy: -0.005 local terms energy: -120.700383 where: bonds (distance) C4'-P energy: -31.361 bonds (distance) P-C4' energy: -39.561 flat angles C4'-P-C4' energy: -21.877 flat angles P-C4'-P energy: -18.756 tors. eta vs tors. theta energy: -9.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -183.840039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.840039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.840039 (E_RNA) where: Base-Base interactions energy: -60.222 where: short stacking energy: -56.301 Base-Backbone interact. energy: 1.946 local terms energy: -125.564394 where: bonds (distance) C4'-P energy: -34.907 bonds (distance) P-C4' energy: -28.240 flat angles C4'-P-C4' energy: -33.483 flat angles P-C4'-P energy: -23.924 tors. eta vs tors. theta energy: -5.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -582.060743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.060743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.060743 (E_RNA) where: Base-Base interactions energy: -379.559 where: short stacking energy: -165.371 Base-Backbone interact. energy: -0.897 local terms energy: -201.604068 where: bonds (distance) C4'-P energy: -40.507 bonds (distance) P-C4' energy: -43.027 flat angles C4'-P-C4' energy: -39.923 flat angles P-C4'-P energy: -29.279 tors. eta vs tors. theta energy: -48.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -533.974255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.974255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.974255 (E_RNA) where: Base-Base interactions energy: -334.611 where: short stacking energy: -176.370 Base-Backbone interact. energy: -0.430 local terms energy: -198.933704 where: bonds (distance) C4'-P energy: -39.159 bonds (distance) P-C4' energy: -42.430 flat angles C4'-P-C4' energy: -35.794 flat angles P-C4'-P energy: -29.660 tors. eta vs tors. theta energy: -51.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -483.542397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.542397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.542397 (E_RNA) where: Base-Base interactions energy: -312.304 where: short stacking energy: -164.323 Base-Backbone interact. energy: -1.329 local terms energy: -169.909776 where: bonds (distance) C4'-P energy: -32.400 bonds (distance) P-C4' energy: -44.293 flat angles C4'-P-C4' energy: -33.829 flat angles P-C4'-P energy: -16.828 tors. eta vs tors. theta energy: -42.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -526.723234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.723234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.723234 (E_RNA) where: Base-Base interactions energy: -349.440 where: short stacking energy: -166.150 Base-Backbone interact. energy: -1.029 local terms energy: -176.254268 where: bonds (distance) C4'-P energy: -26.977 bonds (distance) P-C4' energy: -40.244 flat angles C4'-P-C4' energy: -42.234 flat angles P-C4'-P energy: -27.158 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: 5, replica: 3 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -361.341888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.341888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.341888 (E_RNA) where: Base-Base interactions energy: -207.961 where: short stacking energy: -99.548 Base-Backbone interact. energy: -1.368 local terms energy: -152.012799 where: bonds (distance) C4'-P energy: -30.410 bonds (distance) P-C4' energy: -38.197 flat angles C4'-P-C4' energy: -38.580 flat angles P-C4'-P energy: -25.036 tors. eta vs tors. theta energy: -19.789 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: 10 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -357.753354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.753354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.753354 (E_RNA) where: Base-Base interactions energy: -201.385 where: short stacking energy: -107.820 Base-Backbone interact. energy: -0.867 local terms energy: -155.501128 where: bonds (distance) C4'-P energy: -39.511 bonds (distance) P-C4' energy: -39.074 flat angles C4'-P-C4' energy: -37.302 flat angles P-C4'-P energy: -24.141 tors. eta vs tors. theta energy: -15.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -336.540157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.540157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.540157 (E_RNA) where: Base-Base interactions energy: -171.782 where: short stacking energy: -95.244 Base-Backbone interact. energy: -1.409 local terms energy: -163.349388 where: bonds (distance) C4'-P energy: -35.517 bonds (distance) P-C4' energy: -40.202 flat angles C4'-P-C4' energy: -37.424 flat angles P-C4'-P energy: -23.276 tors. eta vs tors. theta energy: -26.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -211.742855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.742855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.742855 (E_RNA) where: Base-Base interactions energy: -83.150 where: short stacking energy: -73.746 Base-Backbone interact. energy: -1.429 local terms energy: -127.162986 where: bonds (distance) C4'-P energy: -29.742 bonds (distance) P-C4' energy: -33.933 flat angles C4'-P-C4' energy: -38.120 flat angles P-C4'-P energy: -20.110 tors. eta vs tors. theta energy: -5.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -182.961921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.961921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.961921 (E_RNA) where: Base-Base interactions energy: -71.642 where: short stacking energy: -52.285 Base-Backbone interact. energy: -1.249 local terms energy: -110.070469 where: bonds (distance) C4'-P energy: -32.844 bonds (distance) P-C4' energy: -38.331 flat angles C4'-P-C4' energy: -21.559 flat angles P-C4'-P energy: -18.856 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: 10, replica: 6 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -189.269216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.269216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.269216 (E_RNA) where: Base-Base interactions energy: -79.596 where: short stacking energy: -51.253 Base-Backbone interact. energy: -0.434 local terms energy: -109.239277 where: bonds (distance) C4'-P energy: -38.946 bonds (distance) P-C4' energy: -26.335 flat angles C4'-P-C4' energy: -35.217 flat angles P-C4'-P energy: -18.873 tors. eta vs tors. theta energy: 10.132 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: 12 Temperature: 0.900000 Total energy: -559.839372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.839372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.839372 (E_RNA) where: Base-Base interactions energy: -358.010 where: short stacking energy: -156.642 Base-Backbone interact. energy: 0.146 local terms energy: -201.975117 where: bonds (distance) C4'-P energy: -41.470 bonds (distance) P-C4' energy: -42.153 flat angles C4'-P-C4' energy: -46.718 flat angles P-C4'-P energy: -27.488 tors. eta vs tors. theta energy: -44.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -544.942573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.942573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.942573 (E_RNA) where: Base-Base interactions energy: -333.306 where: short stacking energy: -155.608 Base-Backbone interact. energy: 0.070 local terms energy: -211.705797 where: bonds (distance) C4'-P energy: -42.026 bonds (distance) P-C4' energy: -46.395 flat angles C4'-P-C4' energy: -43.693 flat angles P-C4'-P energy: -26.944 tors. eta vs tors. theta energy: -52.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -535.674602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.674602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.674602 (E_RNA) where: Base-Base interactions energy: -369.102 where: short stacking energy: -162.575 Base-Backbone interact. energy: -0.474 local terms energy: -166.098558 where: bonds (distance) C4'-P energy: -32.985 bonds (distance) P-C4' energy: -34.257 flat angles C4'-P-C4' energy: -39.225 flat angles P-C4'-P energy: -26.635 tors. eta vs tors. theta energy: -32.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -480.196326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.196326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.196326 (E_RNA) where: Base-Base interactions energy: -317.398 where: short stacking energy: -139.358 Base-Backbone interact. energy: 1.323 local terms energy: -164.121403 where: bonds (distance) C4'-P energy: -27.041 bonds (distance) P-C4' energy: -36.689 flat angles C4'-P-C4' energy: -41.126 flat angles P-C4'-P energy: -24.514 tors. eta vs tors. theta energy: -34.752 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: 3 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -420.513954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.513954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.513954 (E_RNA) where: Base-Base interactions energy: -267.487 where: short stacking energy: -136.186 Base-Backbone interact. energy: 0.961 local terms energy: -153.987376 where: bonds (distance) C4'-P energy: -24.234 bonds (distance) P-C4' energy: -32.942 flat angles C4'-P-C4' energy: -40.007 flat angles P-C4'-P energy: -27.328 tors. eta vs tors. theta energy: -29.477 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: 6, replica: 10 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -367.245687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.245687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.245687 (E_RNA) where: Base-Base interactions energy: -201.849 where: short stacking energy: -97.834 Base-Backbone interact. energy: -1.190 local terms energy: -164.206255 where: bonds (distance) C4'-P energy: -40.720 bonds (distance) P-C4' energy: -39.625 flat angles C4'-P-C4' energy: -34.231 flat angles P-C4'-P energy: -28.307 tors. eta vs tors. theta energy: -21.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -319.158946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.158946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.158946 (E_RNA) where: Base-Base interactions energy: -160.541 where: short stacking energy: -97.162 Base-Backbone interact. energy: -0.505 local terms energy: -158.113390 where: bonds (distance) C4'-P energy: -36.398 bonds (distance) P-C4' energy: -37.227 flat angles C4'-P-C4' energy: -37.056 flat angles P-C4'-P energy: -27.757 tors. eta vs tors. theta energy: -19.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -196.864543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.864543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.864543 (E_RNA) where: Base-Base interactions energy: -65.709 where: short stacking energy: -60.367 Base-Backbone interact. energy: -0.672 local terms energy: -130.483126 where: bonds (distance) C4'-P energy: -31.199 bonds (distance) P-C4' energy: -31.491 flat angles C4'-P-C4' energy: -38.809 flat angles P-C4'-P energy: -24.814 tors. eta vs tors. theta energy: -4.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -180.252685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.252685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.252685 (E_RNA) where: Base-Base interactions energy: -54.805 where: short stacking energy: -35.451 Base-Backbone interact. energy: 1.318 local terms energy: -126.765543 where: bonds (distance) C4'-P energy: -33.659 bonds (distance) P-C4' energy: -44.482 flat angles C4'-P-C4' energy: -33.729 flat angles P-C4'-P energy: -22.754 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: 7 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -190.902120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.902120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.902120 (E_RNA) where: Base-Base interactions energy: -84.869 where: short stacking energy: -44.983 Base-Backbone interact. energy: 1.663 local terms energy: -107.696110 where: bonds (distance) C4'-P energy: -46.228 bonds (distance) P-C4' energy: -29.627 flat angles C4'-P-C4' energy: -23.293 flat angles P-C4'-P energy: -14.097 tors. eta vs tors. theta energy: 5.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -579.787892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.787892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.787892 (E_RNA) where: Base-Base interactions energy: -378.162 where: short stacking energy: -147.815 Base-Backbone interact. energy: 0.689 local terms energy: -202.315090 where: bonds (distance) C4'-P energy: -36.573 bonds (distance) P-C4' energy: -44.824 flat angles C4'-P-C4' energy: -45.260 flat angles P-C4'-P energy: -33.791 tors. eta vs tors. theta energy: -41.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -565.338565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.338565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.338565 (E_RNA) where: Base-Base interactions energy: -354.562 where: short stacking energy: -171.413 Base-Backbone interact. energy: -1.597 local terms energy: -209.179254 where: bonds (distance) C4'-P energy: -39.888 bonds (distance) P-C4' energy: -46.853 flat angles C4'-P-C4' energy: -47.779 flat angles P-C4'-P energy: -28.517 tors. eta vs tors. theta energy: -46.143 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: 3, replica: 8 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -539.722546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.722546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.722546 (E_RNA) where: Base-Base interactions energy: -351.958 where: short stacking energy: -167.187 Base-Backbone interact. energy: -0.331 local terms energy: -187.433705 where: bonds (distance) C4'-P energy: -38.010 bonds (distance) P-C4' energy: -41.039 flat angles C4'-P-C4' energy: -37.730 flat angles P-C4'-P energy: -17.660 tors. eta vs tors. theta energy: -52.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -473.559401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.559401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.559401 (E_RNA) where: Base-Base interactions energy: -286.440 where: short stacking energy: -136.585 Base-Backbone interact. energy: -3.304 local terms energy: -183.815866 where: bonds (distance) C4'-P energy: -41.197 bonds (distance) P-C4' energy: -46.587 flat angles C4'-P-C4' energy: -37.678 flat angles P-C4'-P energy: -26.090 tors. eta vs tors. theta energy: -32.263 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: 3 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -432.164325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.164325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.164325 (E_RNA) where: Base-Base interactions energy: -272.221 where: short stacking energy: -124.700 Base-Backbone interact. energy: 1.759 local terms energy: -161.701726 where: bonds (distance) C4'-P energy: -36.960 bonds (distance) P-C4' energy: -42.276 flat angles C4'-P-C4' energy: -38.859 flat angles P-C4'-P energy: -23.433 tors. eta vs tors. theta energy: -20.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -328.492664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.492664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.492664 (E_RNA) where: Base-Base interactions energy: -175.715 where: short stacking energy: -97.963 Base-Backbone interact. energy: -0.549 local terms energy: -152.228170 where: bonds (distance) C4'-P energy: -46.561 bonds (distance) P-C4' energy: -42.807 flat angles C4'-P-C4' energy: -31.130 flat angles P-C4'-P energy: -21.815 tors. eta vs tors. theta energy: -9.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -352.635671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.635671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.635671 (E_RNA) where: Base-Base interactions energy: -203.263 where: short stacking energy: -110.744 Base-Backbone interact. energy: 0.203 local terms energy: -149.575377 where: bonds (distance) C4'-P energy: -25.794 bonds (distance) P-C4' energy: -35.948 flat angles C4'-P-C4' energy: -41.804 flat angles P-C4'-P energy: -25.010 tors. eta vs tors. theta energy: -21.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -240.390527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.390527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.390527 (E_RNA) where: Base-Base interactions energy: -111.622 where: short stacking energy: -76.701 Base-Backbone interact. energy: -0.738 local terms energy: -128.030303 where: bonds (distance) C4'-P energy: -35.958 bonds (distance) P-C4' energy: -38.039 flat angles C4'-P-C4' energy: -31.085 flat angles P-C4'-P energy: -18.549 tors. eta vs tors. theta energy: -4.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -204.980754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.980754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.980754 (E_RNA) where: Base-Base interactions energy: -94.164 where: short stacking energy: -58.178 Base-Backbone interact. energy: -0.597 local terms energy: -110.219427 where: bonds (distance) C4'-P energy: -25.014 bonds (distance) P-C4' energy: -37.352 flat angles C4'-P-C4' energy: -31.479 flat angles P-C4'-P energy: -17.590 tors. eta vs tors. theta energy: 1.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -175.446238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.446238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.446238 (E_RNA) where: Base-Base interactions energy: -62.967 where: short stacking energy: -49.584 Base-Backbone interact. energy: -0.624 local terms energy: -111.855699 where: bonds (distance) C4'-P energy: -37.423 bonds (distance) P-C4' energy: -37.864 flat angles C4'-P-C4' energy: -29.234 flat angles P-C4'-P energy: -10.897 tors. eta vs tors. theta energy: 3.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -585.772200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.772200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.772200 (E_RNA) where: Base-Base interactions energy: -382.765 where: short stacking energy: -164.531 Base-Backbone interact. energy: -0.103 local terms energy: -202.903824 where: bonds (distance) C4'-P energy: -41.525 bonds (distance) P-C4' energy: -41.863 flat angles C4'-P-C4' energy: -41.238 flat angles P-C4'-P energy: -30.617 tors. eta vs tors. theta energy: -47.660 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: 1 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -566.837402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.837402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.837402 (E_RNA) where: Base-Base interactions energy: -376.613 where: short stacking energy: -174.829 Base-Backbone interact. energy: -0.417 local terms energy: -189.807993 where: bonds (distance) C4'-P energy: -37.266 bonds (distance) P-C4' energy: -38.413 flat angles C4'-P-C4' energy: -44.988 flat angles P-C4'-P energy: -30.638 tors. eta vs tors. theta energy: -38.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -531.890339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.890339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.890339 (E_RNA) where: Base-Base interactions energy: -338.002 where: short stacking energy: -154.483 Base-Backbone interact. energy: -1.571 local terms energy: -192.317408 where: bonds (distance) C4'-P energy: -40.350 bonds (distance) P-C4' energy: -40.409 flat angles C4'-P-C4' energy: -42.073 flat angles P-C4'-P energy: -24.518 tors. eta vs tors. theta energy: -44.967 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: 4 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -506.131132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.131132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.131132 (E_RNA) where: Base-Base interactions energy: -323.310 where: short stacking energy: -134.393 Base-Backbone interact. energy: -1.474 local terms energy: -181.347000 where: bonds (distance) C4'-P energy: -44.579 bonds (distance) P-C4' energy: -34.360 flat angles C4'-P-C4' energy: -36.561 flat angles P-C4'-P energy: -25.510 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: 5, replica: 3 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -419.435854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.435854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.435854 (E_RNA) where: Base-Base interactions energy: -251.940 where: short stacking energy: -107.297 Base-Backbone interact. energy: -2.298 local terms energy: -165.197821 where: bonds (distance) C4'-P energy: -39.967 bonds (distance) P-C4' energy: -45.222 flat angles C4'-P-C4' energy: -32.474 flat angles P-C4'-P energy: -20.104 tors. eta vs tors. theta energy: -27.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -354.607477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.607477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.607477 (E_RNA) where: Base-Base interactions energy: -203.126 where: short stacking energy: -116.909 Base-Backbone interact. energy: 0.160 local terms energy: -151.640787 where: bonds (distance) C4'-P energy: -37.027 bonds (distance) P-C4' energy: -36.245 flat angles C4'-P-C4' energy: -38.753 flat angles P-C4'-P energy: -19.888 tors. eta vs tors. theta energy: -19.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -353.250646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.250646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.250646 (E_RNA) where: Base-Base interactions energy: -203.341 where: short stacking energy: -106.657 Base-Backbone interact. energy: -2.060 local terms energy: -147.849950 where: bonds (distance) C4'-P energy: -34.589 bonds (distance) P-C4' energy: -32.019 flat angles C4'-P-C4' energy: -40.230 flat angles P-C4'-P energy: -21.221 tors. eta vs tors. theta energy: -19.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -197.583002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.583002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.583002 (E_RNA) where: Base-Base interactions energy: -68.578 where: short stacking energy: -55.389 Base-Backbone interact. energy: 0.196 local terms energy: -129.201428 where: bonds (distance) C4'-P energy: -36.292 bonds (distance) P-C4' energy: -43.429 flat angles C4'-P-C4' energy: -27.366 flat angles P-C4'-P energy: -19.738 tors. eta vs tors. theta energy: -2.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -203.599609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.599609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.599609 (E_RNA) where: Base-Base interactions energy: -98.771 where: short stacking energy: -59.672 Base-Backbone interact. energy: -0.597 local terms energy: -104.230973 where: bonds (distance) C4'-P energy: -23.245 bonds (distance) P-C4' energy: -34.610 flat angles C4'-P-C4' energy: -29.173 flat angles P-C4'-P energy: -18.188 tors. eta vs tors. theta energy: 0.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -189.551464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.551464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.551464 (E_RNA) where: Base-Base interactions energy: -55.306 where: short stacking energy: -38.743 Base-Backbone interact. energy: -0.114 local terms energy: -134.131508 where: bonds (distance) C4'-P energy: -40.808 bonds (distance) P-C4' energy: -34.944 flat angles C4'-P-C4' energy: -40.154 flat angles P-C4'-P energy: -22.420 tors. eta vs tors. theta energy: 4.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -576.064386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.064386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.064386 (E_RNA) where: Base-Base interactions energy: -388.068 where: short stacking energy: -166.435 Base-Backbone interact. energy: 1.176 local terms energy: -189.172819 where: bonds (distance) C4'-P energy: -38.355 bonds (distance) P-C4' energy: -38.168 flat angles C4'-P-C4' energy: -44.827 flat angles P-C4'-P energy: -30.824 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: 2, replica: 1 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -563.359900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.359900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.359900 (E_RNA) where: Base-Base interactions energy: -371.704 where: short stacking energy: -157.822 Base-Backbone interact. energy: -0.800 local terms energy: -190.855937 where: bonds (distance) C4'-P energy: -41.373 bonds (distance) P-C4' energy: -37.961 flat angles C4'-P-C4' energy: -46.165 flat angles P-C4'-P energy: -25.411 tors. eta vs tors. theta energy: -39.947 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: 8 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -515.225893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.225893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.225893 (E_RNA) where: Base-Base interactions energy: -326.215 where: short stacking energy: -170.735 Base-Backbone interact. energy: -0.343 local terms energy: -188.667798 where: bonds (distance) C4'-P energy: -31.115 bonds (distance) P-C4' energy: -38.892 flat angles C4'-P-C4' energy: -43.565 flat angles P-C4'-P energy: -27.784 tors. eta vs tors. theta energy: -47.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -543.842516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.842516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.842516 (E_RNA) where: Base-Base interactions energy: -349.767 where: short stacking energy: -153.337 Base-Backbone interact. energy: -1.195 local terms energy: -192.880078 where: bonds (distance) C4'-P energy: -41.143 bonds (distance) P-C4' energy: -41.258 flat angles C4'-P-C4' energy: -40.859 flat angles P-C4'-P energy: -22.703 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: 5, replica: 3 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -436.020063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.020063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.020063 (E_RNA) where: Base-Base interactions energy: -262.554 where: short stacking energy: -134.369 Base-Backbone interact. energy: -0.564 local terms energy: -172.902293 where: bonds (distance) C4'-P energy: -36.230 bonds (distance) P-C4' energy: -50.323 flat angles C4'-P-C4' energy: -35.343 flat angles P-C4'-P energy: -22.498 tors. eta vs tors. theta energy: -28.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -393.925078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.925078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.925078 (E_RNA) where: Base-Base interactions energy: -223.919 where: short stacking energy: -118.267 Base-Backbone interact. energy: 0.149 local terms energy: -170.154889 where: bonds (distance) C4'-P energy: -35.811 bonds (distance) P-C4' energy: -45.645 flat angles C4'-P-C4' energy: -44.044 flat angles P-C4'-P energy: -21.130 tors. eta vs tors. theta energy: -23.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -342.905914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.905914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.905914 (E_RNA) where: Base-Base interactions energy: -200.721 where: short stacking energy: -92.080 Base-Backbone interact. energy: -0.276 local terms energy: -141.909238 where: bonds (distance) C4'-P energy: -34.240 bonds (distance) P-C4' energy: -36.405 flat angles C4'-P-C4' energy: -42.067 flat angles P-C4'-P energy: -21.792 tors. eta vs tors. theta energy: -7.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -201.884289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.884289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.884289 (E_RNA) where: Base-Base interactions energy: -67.711 where: short stacking energy: -62.350 Base-Backbone interact. energy: -0.314 local terms energy: -133.858518 where: bonds (distance) C4'-P energy: -36.035 bonds (distance) P-C4' energy: -42.604 flat angles C4'-P-C4' energy: -28.105 flat angles P-C4'-P energy: -25.159 tors. eta vs tors. theta energy: -1.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -200.551784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.551784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.551784 (E_RNA) where: Base-Base interactions energy: -79.100 where: short stacking energy: -46.432 Base-Backbone interact. energy: 1.847 local terms energy: -123.298183 where: bonds (distance) C4'-P energy: -40.987 bonds (distance) P-C4' energy: -31.470 flat angles C4'-P-C4' energy: -33.737 flat angles P-C4'-P energy: -18.785 tors. eta vs tors. theta energy: 1.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -170.157613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.157613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.157613 (E_RNA) where: Base-Base interactions energy: -65.391 where: short stacking energy: -46.346 Base-Backbone interact. energy: -2.295 local terms energy: -102.472400 where: bonds (distance) C4'-P energy: -23.916 bonds (distance) P-C4' energy: -38.583 flat angles C4'-P-C4' energy: -21.281 flat angles P-C4'-P energy: -18.608 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: 2 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -579.766099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.766099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.766099 (E_RNA) where: Base-Base interactions energy: -397.887 where: short stacking energy: -156.591 Base-Backbone interact. energy: -0.298 local terms energy: -181.580892 where: bonds (distance) C4'-P energy: -30.917 bonds (distance) P-C4' energy: -33.457 flat angles C4'-P-C4' energy: -43.298 flat angles P-C4'-P energy: -32.848 tors. eta vs tors. theta energy: -41.061 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: 2, replica: 1 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -587.554171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.554171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.554171 (E_RNA) where: Base-Base interactions energy: -380.553 where: short stacking energy: -190.934 Base-Backbone interact. energy: -0.692 local terms energy: -206.308829 where: bonds (distance) C4'-P energy: -38.658 bonds (distance) P-C4' energy: -44.730 flat angles C4'-P-C4' energy: -41.316 flat angles P-C4'-P energy: -36.121 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: 4 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -576.502862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.502862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.502862 (E_RNA) where: Base-Base interactions energy: -373.771 where: short stacking energy: -164.120 Base-Backbone interact. energy: -0.898 local terms energy: -201.833834 where: bonds (distance) C4'-P energy: -41.914 bonds (distance) P-C4' energy: -44.006 flat angles C4'-P-C4' energy: -41.076 flat angles P-C4'-P energy: -24.538 tors. eta vs tors. theta energy: -50.300 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: 16 Temperature: 1.050000 Total energy: -511.001876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.001876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.001876 (E_RNA) where: Base-Base interactions energy: -323.737 where: short stacking energy: -154.233 Base-Backbone interact. energy: -0.276 local terms energy: -186.989279 where: bonds (distance) C4'-P energy: -45.228 bonds (distance) P-C4' energy: -34.787 flat angles C4'-P-C4' energy: -41.506 flat angles P-C4'-P energy: -21.559 tors. eta vs tors. theta energy: -43.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -483.160094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.160094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.160094 (E_RNA) where: Base-Base interactions energy: -316.886 where: short stacking energy: -141.332 Base-Backbone interact. energy: 2.132 local terms energy: -168.406038 where: bonds (distance) C4'-P energy: -32.759 bonds (distance) P-C4' energy: -29.997 flat angles C4'-P-C4' energy: -39.995 flat angles P-C4'-P energy: -25.176 tors. eta vs tors. theta energy: -40.480 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: 16 Temperature: 1.150000 Total energy: -403.678068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.678068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.678068 (E_RNA) where: Base-Base interactions energy: -246.168 where: short stacking energy: -115.173 Base-Backbone interact. energy: -1.776 local terms energy: -155.734477 where: bonds (distance) C4'-P energy: -32.907 bonds (distance) P-C4' energy: -38.864 flat angles C4'-P-C4' energy: -43.043 flat angles P-C4'-P energy: -18.267 tors. eta vs tors. theta energy: -22.654 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: 5 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -318.759571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.759571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.759571 (E_RNA) where: Base-Base interactions energy: -194.527 where: short stacking energy: -85.518 Base-Backbone interact. energy: -0.408 local terms energy: -123.825108 where: bonds (distance) C4'-P energy: -29.568 bonds (distance) P-C4' energy: -40.724 flat angles C4'-P-C4' energy: -32.256 flat angles P-C4'-P energy: -16.058 tors. eta vs tors. theta energy: -5.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -221.591891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.591891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.591891 (E_RNA) where: Base-Base interactions energy: -93.180 where: short stacking energy: -68.961 Base-Backbone interact. energy: -1.698 local terms energy: -126.713870 where: bonds (distance) C4'-P energy: -40.389 bonds (distance) P-C4' energy: -38.695 flat angles C4'-P-C4' energy: -31.721 flat angles P-C4'-P energy: -14.833 tors. eta vs tors. theta energy: -1.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -201.302653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.302653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.302653 (E_RNA) where: Base-Base interactions energy: -78.200 where: short stacking energy: -60.971 Base-Backbone interact. energy: -1.215 local terms energy: -121.887688 where: bonds (distance) C4'-P energy: -38.784 bonds (distance) P-C4' energy: -33.718 flat angles C4'-P-C4' energy: -24.286 flat angles P-C4'-P energy: -18.410 tors. eta vs tors. theta energy: -6.690 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: 9 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -192.029398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.029398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.029398 (E_RNA) where: Base-Base interactions energy: -74.311 where: short stacking energy: -48.189 Base-Backbone interact. energy: 0.971 local terms energy: -118.688694 where: bonds (distance) C4'-P energy: -28.231 bonds (distance) P-C4' energy: -43.611 flat angles C4'-P-C4' energy: -28.529 flat angles P-C4'-P energy: -23.583 tors. eta vs tors. theta energy: 5.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -580.478405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.478405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.478405 (E_RNA) where: Base-Base interactions energy: -382.085 where: short stacking energy: -170.645 Base-Backbone interact. energy: 1.970 local terms energy: -200.362777 where: bonds (distance) C4'-P energy: -46.358 bonds (distance) P-C4' energy: -45.079 flat angles C4'-P-C4' energy: -45.462 flat angles P-C4'-P energy: -26.272 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: 2, replica: 4 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -596.958661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.958661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.958661 (E_RNA) where: Base-Base interactions energy: -390.351 where: short stacking energy: -180.323 Base-Backbone interact. energy: -1.369 local terms energy: -205.238832 where: bonds (distance) C4'-P energy: -44.437 bonds (distance) P-C4' energy: -38.307 flat angles C4'-P-C4' energy: -42.942 flat angles P-C4'-P energy: -27.199 tors. eta vs tors. theta energy: -52.354 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: 1 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -571.117361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.117361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.117361 (E_RNA) where: Base-Base interactions energy: -399.817 where: short stacking energy: -170.761 Base-Backbone interact. energy: -2.001 local terms energy: -169.298773 where: bonds (distance) C4'-P energy: -38.671 bonds (distance) P-C4' energy: -29.649 flat angles C4'-P-C4' energy: -32.709 flat angles P-C4'-P energy: -29.219 tors. eta vs tors. theta energy: -39.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -516.587558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.587558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.587558 (E_RNA) where: Base-Base interactions energy: -325.385 where: short stacking energy: -164.282 Base-Backbone interact. energy: -0.143 local terms energy: -191.059603 where: bonds (distance) C4'-P energy: -36.721 bonds (distance) P-C4' energy: -35.319 flat angles C4'-P-C4' energy: -41.367 flat angles P-C4'-P energy: -30.571 tors. eta vs tors. theta energy: -47.081 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: 8 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -485.003141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.003141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.003141 (E_RNA) where: Base-Base interactions energy: -309.066 where: short stacking energy: -148.681 Base-Backbone interact. energy: -0.421 local terms energy: -175.516174 where: bonds (distance) C4'-P energy: -30.932 bonds (distance) P-C4' energy: -35.171 flat angles C4'-P-C4' energy: -41.807 flat angles P-C4'-P energy: -26.511 tors. eta vs tors. theta energy: -41.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -411.039129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.039129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.039129 (E_RNA) where: Base-Base interactions energy: -256.067 where: short stacking energy: -113.716 Base-Backbone interact. energy: 0.445 local terms energy: -155.416624 where: bonds (distance) C4'-P energy: -29.320 bonds (distance) P-C4' energy: -36.552 flat angles C4'-P-C4' energy: -37.262 flat angles P-C4'-P energy: -27.857 tors. eta vs tors. theta energy: -24.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -344.287192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.287192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.287192 (E_RNA) where: Base-Base interactions energy: -205.063 where: short stacking energy: -93.674 Base-Backbone interact. energy: -0.637 local terms energy: -138.587419 where: bonds (distance) C4'-P energy: -32.538 bonds (distance) P-C4' energy: -30.622 flat angles C4'-P-C4' energy: -38.930 flat angles P-C4'-P energy: -24.434 tors. eta vs tors. theta energy: -12.063 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: 8, replica: 7 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -199.356863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.356863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.356863 (E_RNA) where: Base-Base interactions energy: -81.224 where: short stacking energy: -67.615 Base-Backbone interact. energy: 0.177 local terms energy: -118.310026 where: bonds (distance) C4'-P energy: -33.661 bonds (distance) P-C4' energy: -32.536 flat angles C4'-P-C4' energy: -32.498 flat angles P-C4'-P energy: -21.460 tors. eta vs tors. theta energy: 1.845 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: 6 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -180.944271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.944271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.944271 (E_RNA) where: Base-Base interactions energy: -75.306 where: short stacking energy: -54.388 Base-Backbone interact. energy: -0.859 local terms energy: -104.779898 where: bonds (distance) C4'-P energy: -34.075 bonds (distance) P-C4' energy: -35.392 flat angles C4'-P-C4' energy: -26.092 flat angles P-C4'-P energy: -17.698 tors. eta vs tors. theta energy: 8.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -162.463622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.463622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.463622 (E_RNA) where: Base-Base interactions energy: -58.960 where: short stacking energy: -46.516 Base-Backbone interact. energy: -0.294 local terms energy: -103.209584 where: bonds (distance) C4'-P energy: -36.777 bonds (distance) P-C4' energy: -38.334 flat angles C4'-P-C4' energy: -24.281 flat angles P-C4'-P energy: -13.732 tors. eta vs tors. theta energy: 9.914 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: 18 Temperature: 0.900000 Total energy: -614.335835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.335835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.335835 (E_RNA) where: Base-Base interactions energy: -407.332 where: short stacking energy: -172.127 Base-Backbone interact. energy: -1.388 local terms energy: -205.615647 where: bonds (distance) C4'-P energy: -44.034 bonds (distance) P-C4' energy: -41.680 flat angles C4'-P-C4' energy: -42.508 flat angles P-C4'-P energy: -28.736 tors. eta vs tors. theta energy: -48.658 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: 2 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -577.565428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.565428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.565428 (E_RNA) where: Base-Base interactions energy: -380.836 where: short stacking energy: -160.090 Base-Backbone interact. energy: -1.915 local terms energy: -194.813855 where: bonds (distance) C4'-P energy: -46.207 bonds (distance) P-C4' energy: -40.186 flat angles C4'-P-C4' energy: -43.046 flat angles P-C4'-P energy: -25.910 tors. eta vs tors. theta energy: -39.464 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: 3, replica: 1 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -551.695195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.695195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.695195 (E_RNA) where: Base-Base interactions energy: -359.197 where: short stacking energy: -168.310 Base-Backbone interact. energy: -0.770 local terms energy: -191.728784 where: bonds (distance) C4'-P energy: -40.010 bonds (distance) P-C4' energy: -32.862 flat angles C4'-P-C4' energy: -43.579 flat angles P-C4'-P energy: -28.474 tors. eta vs tors. theta energy: -46.804 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: 10 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -520.524361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.524361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.524361 (E_RNA) where: Base-Base interactions energy: -328.189 where: short stacking energy: -166.402 Base-Backbone interact. energy: -0.557 local terms energy: -191.777866 where: bonds (distance) C4'-P energy: -32.932 bonds (distance) P-C4' energy: -45.367 flat angles C4'-P-C4' energy: -38.866 flat angles P-C4'-P energy: -24.102 tors. eta vs tors. theta energy: -50.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -452.165006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.165006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.165006 (E_RNA) where: Base-Base interactions energy: -299.651 where: short stacking energy: -131.376 Base-Backbone interact. energy: -0.557 local terms energy: -151.956951 where: bonds (distance) C4'-P energy: -35.505 bonds (distance) P-C4' energy: -38.156 flat angles C4'-P-C4' energy: -34.573 flat angles P-C4'-P energy: -17.082 tors. eta vs tors. theta energy: -26.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -411.682544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.682544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.682544 (E_RNA) where: Base-Base interactions energy: -252.095 where: short stacking energy: -122.462 Base-Backbone interact. energy: 0.331 local terms energy: -159.918546 where: bonds (distance) C4'-P energy: -34.454 bonds (distance) P-C4' energy: -32.151 flat angles C4'-P-C4' energy: -40.019 flat angles P-C4'-P energy: -20.788 tors. eta vs tors. theta energy: -32.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -339.417904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.417904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.417904 (E_RNA) where: Base-Base interactions energy: -182.096 where: short stacking energy: -95.966 Base-Backbone interact. energy: 0.073 local terms energy: -157.394702 where: bonds (distance) C4'-P energy: -31.265 bonds (distance) P-C4' energy: -40.249 flat angles C4'-P-C4' energy: -40.283 flat angles P-C4'-P energy: -26.352 tors. eta vs tors. theta energy: -19.247 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: 7 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -202.412200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.412200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.412200 (E_RNA) where: Base-Base interactions energy: -58.587 where: short stacking energy: -58.376 Base-Backbone interact. energy: 0.210 local terms energy: -144.035408 where: bonds (distance) C4'-P energy: -34.434 bonds (distance) P-C4' energy: -47.298 flat angles C4'-P-C4' energy: -31.432 flat angles P-C4'-P energy: -24.079 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: 9, replica: 9 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -190.361342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.361342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.361342 (E_RNA) where: Base-Base interactions energy: -68.053 where: short stacking energy: -48.605 Base-Backbone interact. energy: 1.818 local terms energy: -124.126506 where: bonds (distance) C4'-P energy: -42.018 bonds (distance) P-C4' energy: -34.761 flat angles C4'-P-C4' energy: -24.212 flat angles P-C4'-P energy: -26.785 tors. eta vs tors. theta energy: 3.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -177.912986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.912986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.912986 (E_RNA) where: Base-Base interactions energy: -70.820 where: short stacking energy: -45.600 Base-Backbone interact. energy: 0.193 local terms energy: -107.285725 where: bonds (distance) C4'-P energy: -33.423 bonds (distance) P-C4' energy: -42.094 flat angles C4'-P-C4' energy: -28.491 flat angles P-C4'-P energy: -14.975 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: 1, replica: 4 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -618.969645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.969645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.969645 (E_RNA) where: Base-Base interactions energy: -408.214 where: short stacking energy: -201.899 Base-Backbone interact. energy: -0.964 local terms energy: -209.791095 where: bonds (distance) C4'-P energy: -36.166 bonds (distance) P-C4' energy: -44.037 flat angles C4'-P-C4' energy: -42.421 flat angles P-C4'-P energy: -31.427 tors. eta vs tors. theta energy: -55.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -581.492139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.492139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.492139 (E_RNA) where: Base-Base interactions energy: -371.557 where: short stacking energy: -183.169 Base-Backbone interact. energy: -1.734 local terms energy: -208.201199 where: bonds (distance) C4'-P energy: -40.864 bonds (distance) P-C4' energy: -42.768 flat angles C4'-P-C4' energy: -45.953 flat angles P-C4'-P energy: -32.823 tors. eta vs tors. theta energy: -45.792 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: 2 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -573.421337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.421337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.421337 (E_RNA) where: Base-Base interactions energy: -383.352 where: short stacking energy: -151.188 Base-Backbone interact. energy: -2.243 local terms energy: -187.826643 where: bonds (distance) C4'-P energy: -40.548 bonds (distance) P-C4' energy: -36.551 flat angles C4'-P-C4' energy: -45.866 flat angles P-C4'-P energy: -18.399 tors. eta vs tors. theta energy: -46.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -540.700686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.700686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.700686 (E_RNA) where: Base-Base interactions energy: -347.018 where: short stacking energy: -188.505 Base-Backbone interact. energy: -0.344 local terms energy: -193.338438 where: bonds (distance) C4'-P energy: -38.371 bonds (distance) P-C4' energy: -35.531 flat angles C4'-P-C4' energy: -42.940 flat angles P-C4'-P energy: -22.306 tors. eta vs tors. theta energy: -54.191 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: 8 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -469.495898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.495898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.495898 (E_RNA) where: Base-Base interactions energy: -292.009 where: short stacking energy: -146.307 Base-Backbone interact. energy: -0.684 local terms energy: -176.802672 where: bonds (distance) C4'-P energy: -37.527 bonds (distance) P-C4' energy: -41.178 flat angles C4'-P-C4' energy: -37.140 flat angles P-C4'-P energy: -22.273 tors. eta vs tors. theta energy: -38.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -383.991649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.991649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.991649 (E_RNA) where: Base-Base interactions energy: -242.351 where: short stacking energy: -100.844 Base-Backbone interact. energy: -0.862 local terms energy: -140.778867 where: bonds (distance) C4'-P energy: -28.580 bonds (distance) P-C4' energy: -36.050 flat angles C4'-P-C4' energy: -38.266 flat angles P-C4'-P energy: -24.122 tors. eta vs tors. theta energy: -13.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -335.232445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.232445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.232445 (E_RNA) where: Base-Base interactions energy: -178.253 where: short stacking energy: -111.557 Base-Backbone interact. energy: 0.193 local terms energy: -157.172857 where: bonds (distance) C4'-P energy: -36.615 bonds (distance) P-C4' energy: -43.180 flat angles C4'-P-C4' energy: -27.388 flat angles P-C4'-P energy: -31.299 tors. eta vs tors. theta energy: -18.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -201.955581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.955581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.955581 (E_RNA) where: Base-Base interactions energy: -79.250 where: short stacking energy: -66.595 Base-Backbone interact. energy: -0.646 local terms energy: -122.059975 where: bonds (distance) C4'-P energy: -37.439 bonds (distance) P-C4' energy: -35.202 flat angles C4'-P-C4' energy: -34.309 flat angles P-C4'-P energy: -9.680 tors. eta vs tors. theta energy: -5.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -219.151793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.151793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.151793 (E_RNA) where: Base-Base interactions energy: -74.982 where: short stacking energy: -72.105 Base-Backbone interact. energy: -0.981 local terms energy: -143.188874 where: bonds (distance) C4'-P energy: -33.098 bonds (distance) P-C4' energy: -36.588 flat angles C4'-P-C4' energy: -36.064 flat angles P-C4'-P energy: -23.804 tors. eta vs tors. theta energy: -13.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -174.584663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.584663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.584663 (E_RNA) where: Base-Base interactions energy: -61.744 where: short stacking energy: -50.760 Base-Backbone interact. energy: 0.131 local terms energy: -112.971777 where: bonds (distance) C4'-P energy: -35.932 bonds (distance) P-C4' energy: -40.875 flat angles C4'-P-C4' energy: -27.764 flat angles P-C4'-P energy: -14.387 tors. eta vs tors. theta energy: 5.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -605.637384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.637384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.637384 (E_RNA) where: Base-Base interactions energy: -415.083 where: short stacking energy: -182.227 Base-Backbone interact. energy: -0.081 local terms energy: -190.472572 where: bonds (distance) C4'-P energy: -41.181 bonds (distance) P-C4' energy: -29.893 flat angles C4'-P-C4' energy: -39.036 flat angles P-C4'-P energy: -26.464 tors. eta vs tors. theta energy: -53.898 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: 20 Temperature: 0.950000 Total energy: -608.891326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.891326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.891326 (E_RNA) where: Base-Base interactions energy: -403.283 where: short stacking energy: -174.701 Base-Backbone interact. energy: -2.270 local terms energy: -203.337988 where: bonds (distance) C4'-P energy: -39.936 bonds (distance) P-C4' energy: -42.241 flat angles C4'-P-C4' energy: -39.654 flat angles P-C4'-P energy: -28.700 tors. eta vs tors. theta energy: -52.806 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: 2 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -541.468293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.468293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.468293 (E_RNA) where: Base-Base interactions energy: -360.911 where: short stacking energy: -150.425 Base-Backbone interact. energy: 0.413 local terms energy: -180.970249 where: bonds (distance) C4'-P energy: -35.506 bonds (distance) P-C4' energy: -36.950 flat angles C4'-P-C4' energy: -46.373 flat angles P-C4'-P energy: -23.916 tors. eta vs tors. theta energy: -38.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -535.688014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.688014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.688014 (E_RNA) where: Base-Base interactions energy: -344.093 where: short stacking energy: -161.825 Base-Backbone interact. energy: -1.603 local terms energy: -189.991424 where: bonds (distance) C4'-P energy: -37.204 bonds (distance) P-C4' energy: -40.850 flat angles C4'-P-C4' energy: -38.979 flat angles P-C4'-P energy: -28.186 tors. eta vs tors. theta energy: -44.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -462.337425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.337425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.337425 (E_RNA) where: Base-Base interactions energy: -292.262 where: short stacking energy: -129.360 Base-Backbone interact. energy: -0.004 local terms energy: -170.070862 where: bonds (distance) C4'-P energy: -30.447 bonds (distance) P-C4' energy: -39.564 flat angles C4'-P-C4' energy: -39.795 flat angles P-C4'-P energy: -25.193 tors. eta vs tors. theta energy: -35.072 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: 5 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -430.580633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.580633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.580633 (E_RNA) where: Base-Base interactions energy: -259.636 where: short stacking energy: -120.373 Base-Backbone interact. energy: -0.311 local terms energy: -170.633520 where: bonds (distance) C4'-P energy: -39.528 bonds (distance) P-C4' energy: -39.601 flat angles C4'-P-C4' energy: -37.590 flat angles P-C4'-P energy: -32.621 tors. eta vs tors. theta energy: -21.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -308.102361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.102361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.102361 (E_RNA) where: Base-Base interactions energy: -162.476 where: short stacking energy: -88.338 Base-Backbone interact. energy: 0.222 local terms energy: -145.848712 where: bonds (distance) C4'-P energy: -33.781 bonds (distance) P-C4' energy: -33.128 flat angles C4'-P-C4' energy: -34.413 flat angles P-C4'-P energy: -25.023 tors. eta vs tors. theta energy: -19.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -209.687062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.687062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.687062 (E_RNA) where: Base-Base interactions energy: -77.556 where: short stacking energy: -68.708 Base-Backbone interact. energy: 0.208 local terms energy: -132.339548 where: bonds (distance) C4'-P energy: -34.245 bonds (distance) P-C4' energy: -39.949 flat angles C4'-P-C4' energy: -28.910 flat angles P-C4'-P energy: -19.049 tors. eta vs tors. theta energy: -10.187 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: 6 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -191.212800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.212800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.212800 (E_RNA) where: Base-Base interactions energy: -74.529 where: short stacking energy: -67.630 Base-Backbone interact. energy: 0.460 local terms energy: -117.143837 where: bonds (distance) C4'-P energy: -33.131 bonds (distance) P-C4' energy: -34.327 flat angles C4'-P-C4' energy: -35.582 flat angles P-C4'-P energy: -16.464 tors. eta vs tors. theta energy: 2.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -173.982045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.982045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.982045 (E_RNA) where: Base-Base interactions energy: -49.005 where: short stacking energy: -47.407 Base-Backbone interact. energy: -1.919 local terms energy: -123.058088 where: bonds (distance) C4'-P energy: -30.732 bonds (distance) P-C4' energy: -45.609 flat angles C4'-P-C4' energy: -22.456 flat angles P-C4'-P energy: -24.702 tors. eta vs tors. theta energy: 0.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -597.916089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.916089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.916089 (E_RNA) where: Base-Base interactions energy: -407.103 where: short stacking energy: -175.295 Base-Backbone interact. energy: -1.666 local terms energy: -189.147173 where: bonds (distance) C4'-P energy: -39.149 bonds (distance) P-C4' energy: -34.148 flat angles C4'-P-C4' energy: -46.912 flat angles P-C4'-P energy: -24.703 tors. eta vs tors. theta energy: -44.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -602.637839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.637839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.637839 (E_RNA) where: Base-Base interactions energy: -409.699 where: short stacking energy: -194.225 Base-Backbone interact. energy: -0.574 local terms energy: -192.364891 where: bonds (distance) C4'-P energy: -38.052 bonds (distance) P-C4' energy: -33.060 flat angles C4'-P-C4' energy: -39.747 flat angles P-C4'-P energy: -29.777 tors. eta vs tors. theta energy: -51.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -564.564330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.564330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.564330 (E_RNA) where: Base-Base interactions energy: -360.505 where: short stacking energy: -152.709 Base-Backbone interact. energy: -1.097 local terms energy: -202.963151 where: bonds (distance) C4'-P energy: -36.841 bonds (distance) P-C4' energy: -46.756 flat angles C4'-P-C4' energy: -45.237 flat angles P-C4'-P energy: -29.261 tors. eta vs tors. theta energy: -44.868 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: 10 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -539.949973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.949973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.949973 (E_RNA) where: Base-Base interactions energy: -361.005 where: short stacking energy: -169.930 Base-Backbone interact. energy: 0.113 local terms energy: -179.057385 where: bonds (distance) C4'-P energy: -35.733 bonds (distance) P-C4' energy: -38.389 flat angles C4'-P-C4' energy: -31.030 flat angles P-C4'-P energy: -22.627 tors. eta vs tors. theta energy: -51.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -442.016561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.016561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.016561 (E_RNA) where: Base-Base interactions energy: -283.861 where: short stacking energy: -128.298 Base-Backbone interact. energy: -0.586 local terms energy: -157.569268 where: bonds (distance) C4'-P energy: -31.729 bonds (distance) P-C4' energy: -28.997 flat angles C4'-P-C4' energy: -40.365 flat angles P-C4'-P energy: -30.398 tors. eta vs tors. theta energy: -26.080 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: 3 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -359.906838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.906838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.906838 (E_RNA) where: Base-Base interactions energy: -203.396 where: short stacking energy: -118.442 Base-Backbone interact. energy: 1.427 local terms energy: -157.938125 where: bonds (distance) C4'-P energy: -35.818 bonds (distance) P-C4' energy: -36.222 flat angles C4'-P-C4' energy: -38.700 flat angles P-C4'-P energy: -23.980 tors. eta vs tors. theta energy: -23.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -397.080680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.080680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.080680 (E_RNA) where: Base-Base interactions energy: -234.899 where: short stacking energy: -102.442 Base-Backbone interact. energy: -0.896 local terms energy: -161.286135 where: bonds (distance) C4'-P energy: -43.037 bonds (distance) P-C4' energy: -34.831 flat angles C4'-P-C4' energy: -32.184 flat angles P-C4'-P energy: -22.082 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: 8, replica: 9 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -202.004867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.004867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.004867 (E_RNA) where: Base-Base interactions energy: -69.958 where: short stacking energy: -64.998 Base-Backbone interact. energy: 2.137 local terms energy: -134.184024 where: bonds (distance) C4'-P energy: -31.909 bonds (distance) P-C4' energy: -36.631 flat angles C4'-P-C4' energy: -41.388 flat angles P-C4'-P energy: -22.867 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: 9, replica: 6 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -233.088107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.088107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.088107 (E_RNA) where: Base-Base interactions energy: -113.232 where: short stacking energy: -70.584 Base-Backbone interact. energy: 0.716 local terms energy: -120.571890 where: bonds (distance) C4'-P energy: -34.687 bonds (distance) P-C4' energy: -22.640 flat angles C4'-P-C4' energy: -37.944 flat angles P-C4'-P energy: -17.714 tors. eta vs tors. theta energy: -7.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -174.528143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.528143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.528143 (E_RNA) where: Base-Base interactions energy: -69.354 where: short stacking energy: -61.825 Base-Backbone interact. energy: 4.006 local terms energy: -109.179943 where: bonds (distance) C4'-P energy: -28.875 bonds (distance) P-C4' energy: -30.521 flat angles C4'-P-C4' energy: -22.360 flat angles P-C4'-P energy: -30.981 tors. eta vs tors. theta energy: 3.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -598.339572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.339572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.339572 (E_RNA) where: Base-Base interactions energy: -394.243 where: short stacking energy: -174.624 Base-Backbone interact. energy: -0.629 local terms energy: -203.468409 where: bonds (distance) C4'-P energy: -44.027 bonds (distance) P-C4' energy: -37.011 flat angles C4'-P-C4' energy: -39.471 flat angles P-C4'-P energy: -30.375 tors. eta vs tors. theta energy: -52.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -594.041055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.041055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.041055 (E_RNA) where: Base-Base interactions energy: -387.577 where: short stacking energy: -172.404 Base-Backbone interact. energy: -0.951 local terms energy: -205.512804 where: bonds (distance) C4'-P energy: -39.284 bonds (distance) P-C4' energy: -37.704 flat angles C4'-P-C4' energy: -50.018 flat angles P-C4'-P energy: -31.865 tors. eta vs tors. theta energy: -46.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -592.721475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.721475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.721475 (E_RNA) where: Base-Base interactions energy: -382.119 where: short stacking energy: -187.216 Base-Backbone interact. energy: -0.767 local terms energy: -209.836088 where: bonds (distance) C4'-P energy: -42.937 bonds (distance) P-C4' energy: -34.806 flat angles C4'-P-C4' energy: -42.732 flat angles P-C4'-P energy: -27.666 tors. eta vs tors. theta energy: -61.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -548.923642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.923642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.923642 (E_RNA) where: Base-Base interactions energy: -352.554 where: short stacking energy: -145.744 Base-Backbone interact. energy: -0.588 local terms energy: -195.782619 where: bonds (distance) C4'-P energy: -36.034 bonds (distance) P-C4' energy: -41.739 flat angles C4'-P-C4' energy: -43.284 flat angles P-C4'-P energy: -26.540 tors. eta vs tors. theta energy: -48.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -471.349011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.349011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.349011 (E_RNA) where: Base-Base interactions energy: -294.015 where: short stacking energy: -152.709 Base-Backbone interact. energy: -0.753 local terms energy: -176.580513 where: bonds (distance) C4'-P energy: -31.030 bonds (distance) P-C4' energy: -43.202 flat angles C4'-P-C4' energy: -40.254 flat angles P-C4'-P energy: -19.723 tors. eta vs tors. theta energy: -42.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -383.255452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.255452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.255452 (E_RNA) where: Base-Base interactions energy: -226.420 where: short stacking energy: -113.076 Base-Backbone interact. energy: 2.137 local terms energy: -158.972407 where: bonds (distance) C4'-P energy: -37.428 bonds (distance) P-C4' energy: -38.309 flat angles C4'-P-C4' energy: -35.510 flat angles P-C4'-P energy: -19.869 tors. eta vs tors. theta energy: -27.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -424.464403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.464403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.464403 (E_RNA) where: Base-Base interactions energy: -247.933 where: short stacking energy: -125.393 Base-Backbone interact. energy: 0.579 local terms energy: -177.111017 where: bonds (distance) C4'-P energy: -43.217 bonds (distance) P-C4' energy: -41.061 flat angles C4'-P-C4' energy: -35.375 flat angles P-C4'-P energy: -27.146 tors. eta vs tors. theta energy: -30.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -218.780928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.780928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.780928 (E_RNA) where: Base-Base interactions energy: -89.329 where: short stacking energy: -71.770 Base-Backbone interact. energy: -1.705 local terms energy: -127.746738 where: bonds (distance) C4'-P energy: -35.664 bonds (distance) P-C4' energy: -41.650 flat angles C4'-P-C4' energy: -32.421 flat angles P-C4'-P energy: -15.996 tors. eta vs tors. theta energy: -2.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -190.554067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.554067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.554067 (E_RNA) where: Base-Base interactions energy: -73.819 where: short stacking energy: -56.047 Base-Backbone interact. energy: 0.418 local terms energy: -117.152328 where: bonds (distance) C4'-P energy: -35.220 bonds (distance) P-C4' energy: -42.144 flat angles C4'-P-C4' energy: -25.645 flat angles P-C4'-P energy: -23.594 tors. eta vs tors. theta energy: 9.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -218.438491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.438491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.438491 (E_RNA) where: Base-Base interactions energy: -108.476 where: short stacking energy: -73.938 Base-Backbone interact. energy: -1.077 local terms energy: -108.885444 where: bonds (distance) C4'-P energy: -29.214 bonds (distance) P-C4' energy: -35.913 flat angles C4'-P-C4' energy: -24.461 flat angles P-C4'-P energy: -17.745 tors. eta vs tors. theta energy: -1.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -603.052410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.052410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.052410 (E_RNA) where: Base-Base interactions energy: -399.009 where: short stacking energy: -181.854 Base-Backbone interact. energy: -1.139 local terms energy: -202.904528 where: bonds (distance) C4'-P energy: -37.464 bonds (distance) P-C4' energy: -45.727 flat angles C4'-P-C4' energy: -44.739 flat angles P-C4'-P energy: -27.470 tors. eta vs tors. theta energy: -47.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -611.383554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.383554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.383554 (E_RNA) where: Base-Base interactions energy: -405.131 where: short stacking energy: -189.980 Base-Backbone interact. energy: -0.661 local terms energy: -205.591430 where: bonds (distance) C4'-P energy: -41.580 bonds (distance) P-C4' energy: -41.658 flat angles C4'-P-C4' energy: -48.806 flat angles P-C4'-P energy: -19.240 tors. eta vs tors. theta energy: -54.307 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: 3, replica: 1 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -583.844033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.844033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.844033 (E_RNA) where: Base-Base interactions energy: -384.496 where: short stacking energy: -184.144 Base-Backbone interact. energy: -0.341 local terms energy: -199.007168 where: bonds (distance) C4'-P energy: -39.131 bonds (distance) P-C4' energy: -39.204 flat angles C4'-P-C4' energy: -45.024 flat angles P-C4'-P energy: -24.374 tors. eta vs tors. theta energy: -51.274 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: 4, replica: 2 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -481.124196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.124196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.124196 (E_RNA) where: Base-Base interactions energy: -299.901 where: short stacking energy: -144.850 Base-Backbone interact. energy: -0.908 local terms energy: -180.315551 where: bonds (distance) C4'-P energy: -37.381 bonds (distance) P-C4' energy: -38.636 flat angles C4'-P-C4' energy: -38.969 flat angles P-C4'-P energy: -27.923 tors. eta vs tors. theta energy: -37.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -518.135407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.135407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.135407 (E_RNA) where: Base-Base interactions energy: -341.591 where: short stacking energy: -164.072 Base-Backbone interact. energy: -1.224 local terms energy: -175.319880 where: bonds (distance) C4'-P energy: -33.026 bonds (distance) P-C4' energy: -34.825 flat angles C4'-P-C4' energy: -33.075 flat angles P-C4'-P energy: -25.968 tors. eta vs tors. theta energy: -48.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -441.780707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.780707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.780707 (E_RNA) where: Base-Base interactions energy: -272.067 where: short stacking energy: -118.462 Base-Backbone interact. energy: 0.931 local terms energy: -170.644530 where: bonds (distance) C4'-P energy: -37.013 bonds (distance) P-C4' energy: -40.384 flat angles C4'-P-C4' energy: -33.748 flat angles P-C4'-P energy: -25.005 tors. eta vs tors. theta energy: -34.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -386.547041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.547041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.547041 (E_RNA) where: Base-Base interactions energy: -238.235 where: short stacking energy: -111.004 Base-Backbone interact. energy: -0.578 local terms energy: -147.734748 where: bonds (distance) C4'-P energy: -33.866 bonds (distance) P-C4' energy: -36.147 flat angles C4'-P-C4' energy: -24.672 flat angles P-C4'-P energy: -23.629 tors. eta vs tors. theta energy: -29.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -202.745061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.745061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.745061 (E_RNA) where: Base-Base interactions energy: -58.094 where: short stacking energy: -56.276 Base-Backbone interact. energy: -2.455 local terms energy: -142.196482 where: bonds (distance) C4'-P energy: -25.799 bonds (distance) P-C4' energy: -46.035 flat angles C4'-P-C4' energy: -36.197 flat angles P-C4'-P energy: -31.531 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: 9 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -215.126303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.126303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.126303 (E_RNA) where: Base-Base interactions energy: -89.863 where: short stacking energy: -77.036 Base-Backbone interact. energy: 0.147 local terms energy: -125.410803 where: bonds (distance) C4'-P energy: -36.780 bonds (distance) P-C4' energy: -42.405 flat angles C4'-P-C4' energy: -16.505 flat angles P-C4'-P energy: -12.644 tors. eta vs tors. theta energy: -17.077 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: 6 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -231.335335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.335335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.335335 (E_RNA) where: Base-Base interactions energy: -106.441 where: short stacking energy: -66.553 Base-Backbone interact. energy: -0.666 local terms energy: -124.228987 where: bonds (distance) C4'-P energy: -35.621 bonds (distance) P-C4' energy: -34.345 flat angles C4'-P-C4' energy: -26.602 flat angles P-C4'-P energy: -17.862 tors. eta vs tors. theta energy: -9.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -612.650996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.650996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.650996 (E_RNA) where: Base-Base interactions energy: -394.554 where: short stacking energy: -189.132 Base-Backbone interact. energy: -0.532 local terms energy: -217.564879 where: bonds (distance) C4'-P energy: -45.461 bonds (distance) P-C4' energy: -39.109 flat angles C4'-P-C4' energy: -43.209 flat angles P-C4'-P energy: -31.918 tors. eta vs tors. theta energy: -57.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -591.663110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.663110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.663110 (E_RNA) where: Base-Base interactions energy: -390.261 where: short stacking energy: -176.853 Base-Backbone interact. energy: -1.824 local terms energy: -199.578121 where: bonds (distance) C4'-P energy: -36.237 bonds (distance) P-C4' energy: -40.709 flat angles C4'-P-C4' energy: -46.000 flat angles P-C4'-P energy: -28.761 tors. eta vs tors. theta energy: -47.871 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: 1 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -579.251252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.251252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.251252 (E_RNA) where: Base-Base interactions energy: -376.640 where: short stacking energy: -176.467 Base-Backbone interact. energy: -1.075 local terms energy: -201.536477 where: bonds (distance) C4'-P energy: -40.156 bonds (distance) P-C4' energy: -40.124 flat angles C4'-P-C4' energy: -38.479 flat angles P-C4'-P energy: -32.156 tors. eta vs tors. theta energy: -50.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -459.027256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.027256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.027256 (E_RNA) where: Base-Base interactions energy: -280.619 where: short stacking energy: -134.869 Base-Backbone interact. energy: -0.915 local terms energy: -177.493586 where: bonds (distance) C4'-P energy: -28.045 bonds (distance) P-C4' energy: -40.587 flat angles C4'-P-C4' energy: -40.866 flat angles P-C4'-P energy: -30.684 tors. eta vs tors. theta energy: -37.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -551.320687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.320687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.320687 (E_RNA) where: Base-Base interactions energy: -354.710 where: short stacking energy: -153.435 Base-Backbone interact. energy: -0.493 local terms energy: -196.118066 where: bonds (distance) C4'-P energy: -35.550 bonds (distance) P-C4' energy: -46.871 flat angles C4'-P-C4' energy: -36.138 flat angles P-C4'-P energy: -31.800 tors. eta vs tors. theta energy: -45.758 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: 8 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -475.829831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.829831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.829831 (E_RNA) where: Base-Base interactions energy: -295.637 where: short stacking energy: -157.172 Base-Backbone interact. energy: -0.610 local terms energy: -179.582460 where: bonds (distance) C4'-P energy: -24.732 bonds (distance) P-C4' energy: -40.726 flat angles C4'-P-C4' energy: -41.802 flat angles P-C4'-P energy: -20.815 tors. eta vs tors. theta energy: -51.508 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: 3 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -388.457274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.457274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.457274 (E_RNA) where: Base-Base interactions energy: -226.699 where: short stacking energy: -111.179 Base-Backbone interact. energy: 3.009 local terms energy: -164.767204 where: bonds (distance) C4'-P energy: -35.369 bonds (distance) P-C4' energy: -47.927 flat angles C4'-P-C4' energy: -40.563 flat angles P-C4'-P energy: -14.259 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: 7 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -194.728611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.728611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.728611 (E_RNA) where: Base-Base interactions energy: -73.392 where: short stacking energy: -47.179 Base-Backbone interact. energy: -0.824 local terms energy: -120.512186 where: bonds (distance) C4'-P energy: -34.595 bonds (distance) P-C4' energy: -44.497 flat angles C4'-P-C4' energy: -32.142 flat angles P-C4'-P energy: -16.054 tors. eta vs tors. theta energy: 6.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -186.598784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.598784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.598784 (E_RNA) where: Base-Base interactions energy: -72.536 where: short stacking energy: -54.471 Base-Backbone interact. energy: 0.262 local terms energy: -114.324576 where: bonds (distance) C4'-P energy: -30.037 bonds (distance) P-C4' energy: -42.163 flat angles C4'-P-C4' energy: -29.012 flat angles P-C4'-P energy: -10.678 tors. eta vs tors. theta energy: -2.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -182.092167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.092167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.092167 (E_RNA) where: Base-Base interactions energy: -63.381 where: short stacking energy: -52.764 Base-Backbone interact. energy: -1.484 local terms energy: -117.227886 where: bonds (distance) C4'-P energy: -30.810 bonds (distance) P-C4' energy: -33.344 flat angles C4'-P-C4' energy: -37.664 flat angles P-C4'-P energy: -18.910 tors. eta vs tors. theta energy: 3.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -630.260531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.260531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.260531 (E_RNA) where: Base-Base interactions energy: -416.505 where: short stacking energy: -204.389 Base-Backbone interact. energy: 0.729 local terms energy: -214.485120 where: bonds (distance) C4'-P energy: -35.842 bonds (distance) P-C4' energy: -38.319 flat angles C4'-P-C4' energy: -44.266 flat angles P-C4'-P energy: -30.749 tors. eta vs tors. theta energy: -65.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -596.511876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.511876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.511876 (E_RNA) where: Base-Base interactions energy: -397.203 where: short stacking energy: -175.546 Base-Backbone interact. energy: -0.843 local terms energy: -198.465001 where: bonds (distance) C4'-P energy: -34.996 bonds (distance) P-C4' energy: -39.242 flat angles C4'-P-C4' energy: -46.820 flat angles P-C4'-P energy: -32.955 tors. eta vs tors. theta energy: -44.453 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: 4 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -569.871334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.871334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.871334 (E_RNA) where: Base-Base interactions energy: -379.414 where: short stacking energy: -184.803 Base-Backbone interact. energy: -2.398 local terms energy: -188.058747 where: bonds (distance) C4'-P energy: -33.653 bonds (distance) P-C4' energy: -38.591 flat angles C4'-P-C4' energy: -34.158 flat angles P-C4'-P energy: -26.069 tors. eta vs tors. theta energy: -55.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -565.373761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.373761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.373761 (E_RNA) where: Base-Base interactions energy: -379.655 where: short stacking energy: -166.321 Base-Backbone interact. energy: -0.688 local terms energy: -185.031247 where: bonds (distance) C4'-P energy: -22.109 bonds (distance) P-C4' energy: -46.769 flat angles C4'-P-C4' energy: -41.995 flat angles P-C4'-P energy: -27.862 tors. eta vs tors. theta energy: -46.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -491.876811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.876811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.876811 (E_RNA) where: Base-Base interactions energy: -318.655 where: short stacking energy: -148.430 Base-Backbone interact. energy: -0.308 local terms energy: -172.914268 where: bonds (distance) C4'-P energy: -33.370 bonds (distance) P-C4' energy: -34.236 flat angles C4'-P-C4' energy: -32.352 flat angles P-C4'-P energy: -28.413 tors. eta vs tors. theta energy: -44.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -394.528348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.528348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.528348 (E_RNA) where: Base-Base interactions energy: -216.518 where: short stacking energy: -112.491 Base-Backbone interact. energy: -0.364 local terms energy: -177.647008 where: bonds (distance) C4'-P energy: -36.363 bonds (distance) P-C4' energy: -36.942 flat angles C4'-P-C4' energy: -47.609 flat angles P-C4'-P energy: -21.024 tors. eta vs tors. theta energy: -35.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -461.408621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.408621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.408621 (E_RNA) where: Base-Base interactions energy: -291.340 where: short stacking energy: -137.847 Base-Backbone interact. energy: -0.716 local terms energy: -169.353515 where: bonds (distance) C4'-P energy: -26.602 bonds (distance) P-C4' energy: -46.467 flat angles C4'-P-C4' energy: -33.968 flat angles P-C4'-P energy: -27.320 tors. eta vs tors. theta energy: -34.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -219.595071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.595071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.595071 (E_RNA) where: Base-Base interactions energy: -81.744 where: short stacking energy: -74.704 Base-Backbone interact. energy: -0.366 local terms energy: -137.484460 where: bonds (distance) C4'-P energy: -37.526 bonds (distance) P-C4' energy: -34.481 flat angles C4'-P-C4' energy: -34.627 flat angles P-C4'-P energy: -18.883 tors. eta vs tors. theta energy: -11.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -205.036179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.036179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.036179 (E_RNA) where: Base-Base interactions energy: -77.994 where: short stacking energy: -59.342 Base-Backbone interact. energy: -0.969 local terms energy: -126.073189 where: bonds (distance) C4'-P energy: -38.158 bonds (distance) P-C4' energy: -35.694 flat angles C4'-P-C4' energy: -25.338 flat angles P-C4'-P energy: -20.584 tors. eta vs tors. theta energy: -6.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -177.605069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.605069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.605069 (E_RNA) where: Base-Base interactions energy: -66.632 where: short stacking energy: -56.553 Base-Backbone interact. energy: -0.358 local terms energy: -110.614838 where: bonds (distance) C4'-P energy: -29.177 bonds (distance) P-C4' energy: -35.372 flat angles C4'-P-C4' energy: -27.047 flat angles P-C4'-P energy: -22.051 tors. eta vs tors. theta energy: 3.032 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: 10 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -630.897940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.897940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.897940 (E_RNA) where: Base-Base interactions energy: -406.595 where: short stacking energy: -195.583 Base-Backbone interact. energy: -0.885 local terms energy: -223.418505 where: bonds (distance) C4'-P energy: -40.810 bonds (distance) P-C4' energy: -43.184 flat angles C4'-P-C4' energy: -43.537 flat angles P-C4'-P energy: -34.082 tors. eta vs tors. theta energy: -61.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -596.301767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.301767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.301767 (E_RNA) where: Base-Base interactions energy: -400.490 where: short stacking energy: -182.088 Base-Backbone interact. energy: -0.773 local terms energy: -195.038017 where: bonds (distance) C4'-P energy: -44.642 bonds (distance) P-C4' energy: -39.995 flat angles C4'-P-C4' energy: -34.309 flat angles P-C4'-P energy: -28.282 tors. eta vs tors. theta energy: -47.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -607.882347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.882347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.882347 (E_RNA) where: Base-Base interactions energy: -419.389 where: short stacking energy: -182.337 Base-Backbone interact. energy: 0.088 local terms energy: -188.580807 where: bonds (distance) C4'-P energy: -33.078 bonds (distance) P-C4' energy: -34.887 flat angles C4'-P-C4' energy: -44.709 flat angles P-C4'-P energy: -31.066 tors. eta vs tors. theta energy: -44.842 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: 4 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -546.823231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.823231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.823231 (E_RNA) where: Base-Base interactions energy: -356.693 where: short stacking energy: -158.450 Base-Backbone interact. energy: -1.080 local terms energy: -189.050512 where: bonds (distance) C4'-P energy: -43.225 bonds (distance) P-C4' energy: -39.012 flat angles C4'-P-C4' energy: -36.309 flat angles P-C4'-P energy: -27.864 tors. eta vs tors. theta energy: -42.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -471.013198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.013198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.013198 (E_RNA) where: Base-Base interactions energy: -288.488 where: short stacking energy: -136.690 Base-Backbone interact. energy: -0.696 local terms energy: -181.829086 where: bonds (distance) C4'-P energy: -40.284 bonds (distance) P-C4' energy: -38.854 flat angles C4'-P-C4' energy: -38.716 flat angles P-C4'-P energy: -26.598 tors. eta vs tors. theta energy: -37.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -366.089883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.089883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.089883 (E_RNA) where: Base-Base interactions energy: -196.559 where: short stacking energy: -106.232 Base-Backbone interact. energy: 0.477 local terms energy: -170.007313 where: bonds (distance) C4'-P energy: -41.249 bonds (distance) P-C4' energy: -43.978 flat angles C4'-P-C4' energy: -41.241 flat angles P-C4'-P energy: -29.560 tors. eta vs tors. theta energy: -13.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -415.865251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.865251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.865251 (E_RNA) where: Base-Base interactions energy: -251.011 where: short stacking energy: -122.758 Base-Backbone interact. energy: 1.488 local terms energy: -166.343009 where: bonds (distance) C4'-P energy: -37.807 bonds (distance) P-C4' energy: -33.552 flat angles C4'-P-C4' energy: -41.258 flat angles P-C4'-P energy: -26.551 tors. eta vs tors. theta energy: -27.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -212.060940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.060940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.060940 (E_RNA) where: Base-Base interactions energy: -73.153 where: short stacking energy: -54.997 Base-Backbone interact. energy: -0.768 local terms energy: -138.140174 where: bonds (distance) C4'-P energy: -41.457 bonds (distance) P-C4' energy: -39.025 flat angles C4'-P-C4' energy: -32.067 flat angles P-C4'-P energy: -17.687 tors. eta vs tors. theta energy: -7.905 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: 7 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -175.470288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.470288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.470288 (E_RNA) where: Base-Base interactions energy: -60.827 where: short stacking energy: -54.073 Base-Backbone interact. energy: 0.459 local terms energy: -115.102777 where: bonds (distance) C4'-P energy: -32.844 bonds (distance) P-C4' energy: -32.874 flat angles C4'-P-C4' energy: -30.936 flat angles P-C4'-P energy: -16.352 tors. eta vs tors. theta energy: -2.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -167.610573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.610573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.610573 (E_RNA) where: Base-Base interactions energy: -60.752 where: short stacking energy: -50.539 Base-Backbone interact. energy: 0.404 local terms energy: -107.262855 where: bonds (distance) C4'-P energy: -39.741 bonds (distance) P-C4' energy: -30.621 flat angles C4'-P-C4' energy: -22.789 flat angles P-C4'-P energy: -22.859 tors. eta vs tors. theta energy: 8.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -625.870562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.870562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.870562 (E_RNA) where: Base-Base interactions energy: -399.179 where: short stacking energy: -217.255 Base-Backbone interact. energy: 0.015 local terms energy: -226.706963 where: bonds (distance) C4'-P energy: -35.474 bonds (distance) P-C4' energy: -39.757 flat angles C4'-P-C4' energy: -46.915 flat angles P-C4'-P energy: -38.333 tors. eta vs tors. theta energy: -66.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -644.235365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.235365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.235365 (E_RNA) where: Base-Base interactions energy: -434.572 where: short stacking energy: -177.446 Base-Backbone interact. energy: -1.780 local terms energy: -207.883545 where: bonds (distance) C4'-P energy: -45.794 bonds (distance) P-C4' energy: -37.474 flat angles C4'-P-C4' energy: -43.042 flat angles P-C4'-P energy: -29.624 tors. eta vs tors. theta energy: -51.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -608.853580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.853580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.853580 (E_RNA) where: Base-Base interactions energy: -399.158 where: short stacking energy: -187.962 Base-Backbone interact. energy: -0.209 local terms energy: -209.487206 where: bonds (distance) C4'-P energy: -32.331 bonds (distance) P-C4' energy: -47.381 flat angles C4'-P-C4' energy: -44.155 flat angles P-C4'-P energy: -33.766 tors. eta vs tors. theta energy: -51.856 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: 27 Temperature: 1.050000 Total energy: -523.355238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.355238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.355238 (E_RNA) where: Base-Base interactions energy: -336.105 where: short stacking energy: -159.276 Base-Backbone interact. energy: -1.555 local terms energy: -185.695121 where: bonds (distance) C4'-P energy: -36.798 bonds (distance) P-C4' energy: -34.530 flat angles C4'-P-C4' energy: -44.045 flat angles P-C4'-P energy: -29.645 tors. eta vs tors. theta energy: -40.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -437.040426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.040426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.040426 (E_RNA) where: Base-Base interactions energy: -274.124 where: short stacking energy: -140.159 Base-Backbone interact. energy: 0.335 local terms energy: -163.250776 where: bonds (distance) C4'-P energy: -27.246 bonds (distance) P-C4' energy: -34.440 flat angles C4'-P-C4' energy: -43.181 flat angles P-C4'-P energy: -30.099 tors. eta vs tors. theta energy: -28.285 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: 27 Temperature: 1.150000 Total energy: -425.319067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.319067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.319067 (E_RNA) where: Base-Base interactions energy: -239.267 where: short stacking energy: -129.596 Base-Backbone interact. energy: -0.032 local terms energy: -186.020031 where: bonds (distance) C4'-P energy: -43.289 bonds (distance) P-C4' energy: -44.438 flat angles C4'-P-C4' energy: -40.300 flat angles P-C4'-P energy: -19.299 tors. eta vs tors. theta energy: -38.695 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: 3 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -359.568303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.568303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.568303 (E_RNA) where: Base-Base interactions energy: -199.364 where: short stacking energy: -93.886 Base-Backbone interact. energy: -0.474 local terms energy: -159.729515 where: bonds (distance) C4'-P energy: -33.631 bonds (distance) P-C4' energy: -36.719 flat angles C4'-P-C4' energy: -44.717 flat angles P-C4'-P energy: -19.898 tors. eta vs tors. theta energy: -24.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -203.052041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.052041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.052041 (E_RNA) where: Base-Base interactions energy: -71.413 where: short stacking energy: -67.405 Base-Backbone interact. energy: -0.485 local terms energy: -131.153821 where: bonds (distance) C4'-P energy: -44.097 bonds (distance) P-C4' energy: -33.650 flat angles C4'-P-C4' energy: -29.216 flat angles P-C4'-P energy: -21.574 tors. eta vs tors. theta energy: -2.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -198.666118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.666118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.666118 (E_RNA) where: Base-Base interactions energy: -75.263 where: short stacking energy: -72.428 Base-Backbone interact. energy: 3.060 local terms energy: -126.463274 where: bonds (distance) C4'-P energy: -38.458 bonds (distance) P-C4' energy: -37.882 flat angles C4'-P-C4' energy: -33.111 flat angles P-C4'-P energy: -12.754 tors. eta vs tors. theta energy: -4.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -191.534746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.534746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.534746 (E_RNA) where: Base-Base interactions energy: -69.534 where: short stacking energy: -57.809 Base-Backbone interact. energy: 1.823 local terms energy: -123.823704 where: bonds (distance) C4'-P energy: -38.780 bonds (distance) P-C4' energy: -36.719 flat angles C4'-P-C4' energy: -27.782 flat angles P-C4'-P energy: -22.121 tors. eta vs tors. theta energy: 1.578 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: 1 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -651.478328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.478328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.478328 (E_RNA) where: Base-Base interactions energy: -435.928 where: short stacking energy: -194.169 Base-Backbone interact. energy: -0.700 local terms energy: -214.850514 where: bonds (distance) C4'-P energy: -42.603 bonds (distance) P-C4' energy: -40.692 flat angles C4'-P-C4' energy: -45.336 flat angles P-C4'-P energy: -34.246 tors. eta vs tors. theta energy: -51.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -620.471859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.471859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.471859 (E_RNA) where: Base-Base interactions energy: -393.207 where: short stacking energy: -199.254 Base-Backbone interact. energy: -0.180 local terms energy: -227.084796 where: bonds (distance) C4'-P energy: -43.050 bonds (distance) P-C4' energy: -42.267 flat angles C4'-P-C4' energy: -46.673 flat angles P-C4'-P energy: -31.201 tors. eta vs tors. theta energy: -63.894 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: 3, replica: 5 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -603.247529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.247529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.247529 (E_RNA) where: Base-Base interactions energy: -401.823 where: short stacking energy: -190.580 Base-Backbone interact. energy: -0.153 local terms energy: -201.271331 where: bonds (distance) C4'-P energy: -36.701 bonds (distance) P-C4' energy: -42.882 flat angles C4'-P-C4' energy: -40.283 flat angles P-C4'-P energy: -27.725 tors. eta vs tors. theta energy: -53.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -568.746022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.746022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.746022 (E_RNA) where: Base-Base interactions energy: -373.370 where: short stacking energy: -174.698 Base-Backbone interact. energy: -0.350 local terms energy: -195.026048 where: bonds (distance) C4'-P energy: -40.256 bonds (distance) P-C4' energy: -40.083 flat angles C4'-P-C4' energy: -43.530 flat angles P-C4'-P energy: -26.459 tors. eta vs tors. theta energy: -44.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -479.340836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.340836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.340836 (E_RNA) where: Base-Base interactions energy: -299.756 where: short stacking energy: -152.163 Base-Backbone interact. energy: -0.461 local terms energy: -179.124231 where: bonds (distance) C4'-P energy: -35.220 bonds (distance) P-C4' energy: -34.303 flat angles C4'-P-C4' energy: -40.678 flat angles P-C4'-P energy: -27.523 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: 8 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -422.636868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.636868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.636868 (E_RNA) where: Base-Base interactions energy: -247.042 where: short stacking energy: -120.483 Base-Backbone interact. energy: -0.342 local terms energy: -175.252494 where: bonds (distance) C4'-P energy: -34.621 bonds (distance) P-C4' energy: -34.440 flat angles C4'-P-C4' energy: -43.106 flat angles P-C4'-P energy: -25.989 tors. eta vs tors. theta energy: -37.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -385.010178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.010178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.010178 (E_RNA) where: Base-Base interactions energy: -216.223 where: short stacking energy: -113.777 Base-Backbone interact. energy: -0.443 local terms energy: -168.343795 where: bonds (distance) C4'-P energy: -39.887 bonds (distance) P-C4' energy: -41.360 flat angles C4'-P-C4' energy: -36.604 flat angles P-C4'-P energy: -23.996 tors. eta vs tors. theta energy: -26.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -219.263668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.263668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.263668 (E_RNA) where: Base-Base interactions energy: -91.398 where: short stacking energy: -72.691 Base-Backbone interact. energy: 0.645 local terms energy: -128.511043 where: bonds (distance) C4'-P energy: -32.354 bonds (distance) P-C4' energy: -28.512 flat angles C4'-P-C4' energy: -42.376 flat angles P-C4'-P energy: -16.161 tors. eta vs tors. theta energy: -9.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -187.739792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.739792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.739792 (E_RNA) where: Base-Base interactions energy: -68.623 where: short stacking energy: -50.566 Base-Backbone interact. energy: -0.690 local terms energy: -118.426904 where: bonds (distance) C4'-P energy: -34.165 bonds (distance) P-C4' energy: -43.469 flat angles C4'-P-C4' energy: -24.233 flat angles P-C4'-P energy: -14.438 tors. eta vs tors. theta energy: -2.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -204.477740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.477740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.477740 (E_RNA) where: Base-Base interactions energy: -78.259 where: short stacking energy: -63.272 Base-Backbone interact. energy: 2.192 local terms energy: -128.410770 where: bonds (distance) C4'-P energy: -28.434 bonds (distance) P-C4' energy: -41.801 flat angles C4'-P-C4' energy: -25.900 flat angles P-C4'-P energy: -23.587 tors. eta vs tors. theta energy: -8.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -655.873442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.873442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.873442 (E_RNA) where: Base-Base interactions energy: -437.373 where: short stacking energy: -204.843 Base-Backbone interact. energy: 1.004 local terms energy: -219.504895 where: bonds (distance) C4'-P energy: -44.539 bonds (distance) P-C4' energy: -44.251 flat angles C4'-P-C4' energy: -44.504 flat angles P-C4'-P energy: -31.595 tors. eta vs tors. theta energy: -54.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -613.721089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.721089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.721089 (E_RNA) where: Base-Base interactions energy: -409.351 where: short stacking energy: -186.540 Base-Backbone interact. energy: -0.315 local terms energy: -204.055392 where: bonds (distance) C4'-P energy: -39.701 bonds (distance) P-C4' energy: -41.551 flat angles C4'-P-C4' energy: -43.772 flat angles P-C4'-P energy: -29.240 tors. eta vs tors. theta energy: -49.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -596.273291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.273291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.273291 (E_RNA) where: Base-Base interactions energy: -385.678 where: short stacking energy: -187.385 Base-Backbone interact. energy: -0.940 local terms energy: -209.655304 where: bonds (distance) C4'-P energy: -42.254 bonds (distance) P-C4' energy: -36.046 flat angles C4'-P-C4' energy: -41.281 flat angles P-C4'-P energy: -27.866 tors. eta vs tors. theta energy: -62.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -568.314908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.314908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.314908 (E_RNA) where: Base-Base interactions energy: -386.069 where: short stacking energy: -162.211 Base-Backbone interact. energy: -0.596 local terms energy: -181.650284 where: bonds (distance) C4'-P energy: -31.500 bonds (distance) P-C4' energy: -28.456 flat angles C4'-P-C4' energy: -44.002 flat angles P-C4'-P energy: -30.877 tors. eta vs tors. theta energy: -46.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -464.010050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.010050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.010050 (E_RNA) where: Base-Base interactions energy: -289.643 where: short stacking energy: -149.811 Base-Backbone interact. energy: 0.654 local terms energy: -175.020524 where: bonds (distance) C4'-P energy: -34.047 bonds (distance) P-C4' energy: -38.665 flat angles C4'-P-C4' energy: -42.565 flat angles P-C4'-P energy: -22.411 tors. eta vs tors. theta energy: -37.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -427.167979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.167979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.167979 (E_RNA) where: Base-Base interactions energy: -259.950 where: short stacking energy: -131.154 Base-Backbone interact. energy: -1.268 local terms energy: -165.949874 where: bonds (distance) C4'-P energy: -35.963 bonds (distance) P-C4' energy: -43.420 flat angles C4'-P-C4' energy: -29.549 flat angles P-C4'-P energy: -22.649 tors. eta vs tors. theta energy: -34.369 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: 7, replica: 3 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -323.019230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.019230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.019230 (E_RNA) where: Base-Base interactions energy: -174.353 where: short stacking energy: -98.927 Base-Backbone interact. energy: -0.528 local terms energy: -148.138875 where: bonds (distance) C4'-P energy: -41.157 bonds (distance) P-C4' energy: -38.627 flat angles C4'-P-C4' energy: -38.777 flat angles P-C4'-P energy: -16.870 tors. eta vs tors. theta energy: -12.707 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: 7 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -233.149700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.149700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.149700 (E_RNA) where: Base-Base interactions energy: -90.570 where: short stacking energy: -75.607 Base-Backbone interact. energy: -0.908 local terms energy: -141.670773 where: bonds (distance) C4'-P energy: -29.059 bonds (distance) P-C4' energy: -34.992 flat angles C4'-P-C4' energy: -36.075 flat angles P-C4'-P energy: -20.833 tors. eta vs tors. theta energy: -20.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -231.124042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.124042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.124042 (E_RNA) where: Base-Base interactions energy: -93.127 where: short stacking energy: -66.679 Base-Backbone interact. energy: 0.249 local terms energy: -138.245821 where: bonds (distance) C4'-P energy: -36.033 bonds (distance) P-C4' energy: -43.344 flat angles C4'-P-C4' energy: -31.543 flat angles P-C4'-P energy: -19.251 tors. eta vs tors. theta energy: -8.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -176.698045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.698045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.698045 (E_RNA) where: Base-Base interactions energy: -66.909 where: short stacking energy: -53.937 Base-Backbone interact. energy: -1.482 local terms energy: -108.307297 where: bonds (distance) C4'-P energy: -35.602 bonds (distance) P-C4' energy: -18.661 flat angles C4'-P-C4' energy: -36.674 flat angles P-C4'-P energy: -25.459 tors. eta vs tors. theta energy: 8.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -669.106272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.106272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.106272 (E_RNA) where: Base-Base interactions energy: -458.022 where: short stacking energy: -203.362 Base-Backbone interact. energy: 0.685 local terms energy: -211.768889 where: bonds (distance) C4'-P energy: -41.161 bonds (distance) P-C4' energy: -41.225 flat angles C4'-P-C4' energy: -47.108 flat angles P-C4'-P energy: -30.065 tors. eta vs tors. theta energy: -52.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -622.917994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.917994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.917994 (E_RNA) where: Base-Base interactions energy: -422.273 where: short stacking energy: -187.816 Base-Backbone interact. energy: 1.635 local terms energy: -202.279960 where: bonds (distance) C4'-P energy: -36.919 bonds (distance) P-C4' energy: -43.240 flat angles C4'-P-C4' energy: -46.680 flat angles P-C4'-P energy: -22.999 tors. eta vs tors. theta energy: -52.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -603.184800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.184800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.184800 (E_RNA) where: Base-Base interactions energy: -388.426 where: short stacking energy: -188.850 Base-Backbone interact. energy: -0.076 local terms energy: -214.682789 where: bonds (distance) C4'-P energy: -38.355 bonds (distance) P-C4' energy: -35.169 flat angles C4'-P-C4' energy: -48.473 flat angles P-C4'-P energy: -33.576 tors. eta vs tors. theta energy: -59.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -553.949618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.949618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.949618 (E_RNA) where: Base-Base interactions energy: -360.869 where: short stacking energy: -170.219 Base-Backbone interact. energy: -1.114 local terms energy: -191.967161 where: bonds (distance) C4'-P energy: -38.641 bonds (distance) P-C4' energy: -31.829 flat angles C4'-P-C4' energy: -43.079 flat angles P-C4'-P energy: -24.757 tors. eta vs tors. theta energy: -53.661 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: 2 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -477.567435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.567435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.567435 (E_RNA) where: Base-Base interactions energy: -312.084 where: short stacking energy: -169.893 Base-Backbone interact. energy: -1.038 local terms energy: -164.445996 where: bonds (distance) C4'-P energy: -34.979 bonds (distance) P-C4' energy: -30.054 flat angles C4'-P-C4' energy: -34.676 flat angles P-C4'-P energy: -24.595 tors. eta vs tors. theta energy: -40.142 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: 30 Temperature: 1.150000 Total energy: -425.514744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.514744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.514744 (E_RNA) where: Base-Base interactions energy: -267.993 where: short stacking energy: -114.989 Base-Backbone interact. energy: -0.685 local terms energy: -156.836932 where: bonds (distance) C4'-P energy: -29.131 bonds (distance) P-C4' energy: -37.512 flat angles C4'-P-C4' energy: -39.255 flat angles P-C4'-P energy: -22.796 tors. eta vs tors. theta energy: -28.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -359.495731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.495731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.495731 (E_RNA) where: Base-Base interactions energy: -199.317 where: short stacking energy: -117.360 Base-Backbone interact. energy: 0.751 local terms energy: -160.929466 where: bonds (distance) C4'-P energy: -35.359 bonds (distance) P-C4' energy: -36.015 flat angles C4'-P-C4' energy: -33.327 flat angles P-C4'-P energy: -25.928 tors. eta vs tors. theta energy: -30.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -205.500316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.500316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.500316 (E_RNA) where: Base-Base interactions energy: -69.769 where: short stacking energy: -65.029 Base-Backbone interact. energy: -0.076 local terms energy: -135.654798 where: bonds (distance) C4'-P energy: -33.540 bonds (distance) P-C4' energy: -39.603 flat angles C4'-P-C4' energy: -33.719 flat angles P-C4'-P energy: -21.890 tors. eta vs tors. theta energy: -6.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -213.067477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.067477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.067477 (E_RNA) where: Base-Base interactions energy: -85.313 where: short stacking energy: -72.277 Base-Backbone interact. energy: -0.868 local terms energy: -126.887128 where: bonds (distance) C4'-P energy: -38.779 bonds (distance) P-C4' energy: -31.341 flat angles C4'-P-C4' energy: -38.840 flat angles P-C4'-P energy: -15.058 tors. eta vs tors. theta energy: -2.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -180.314184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.314184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.314184 (E_RNA) where: Base-Base interactions energy: -81.209 where: short stacking energy: -51.180 Base-Backbone interact. energy: -1.228 local terms energy: -97.877849 where: bonds (distance) C4'-P energy: -24.308 bonds (distance) P-C4' energy: -42.901 flat angles C4'-P-C4' energy: -27.424 flat angles P-C4'-P energy: -16.070 tors. eta vs tors. theta energy: 12.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -679.285729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.285729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.285729 (E_RNA) where: Base-Base interactions energy: -468.779 where: short stacking energy: -203.898 Base-Backbone interact. energy: -0.279 local terms energy: -210.228480 where: bonds (distance) C4'-P energy: -35.249 bonds (distance) P-C4' energy: -49.392 flat angles C4'-P-C4' energy: -45.742 flat angles P-C4'-P energy: -31.153 tors. eta vs tors. theta energy: -48.693 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: 5 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -608.101900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.101900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.101900 (E_RNA) where: Base-Base interactions energy: -406.044 where: short stacking energy: -182.857 Base-Backbone interact. energy: -0.259 local terms energy: -201.798913 where: bonds (distance) C4'-P energy: -38.020 bonds (distance) P-C4' energy: -41.780 flat angles C4'-P-C4' energy: -47.161 flat angles P-C4'-P energy: -27.365 tors. eta vs tors. theta energy: -47.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -600.987289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.987289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.987289 (E_RNA) where: Base-Base interactions energy: -387.013 where: short stacking energy: -190.945 Base-Backbone interact. energy: -0.572 local terms energy: -213.401968 where: bonds (distance) C4'-P energy: -41.542 bonds (distance) P-C4' energy: -36.869 flat angles C4'-P-C4' energy: -47.063 flat angles P-C4'-P energy: -31.576 tors. eta vs tors. theta energy: -56.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -485.506111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.506111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.506111 (E_RNA) where: Base-Base interactions energy: -309.788 where: short stacking energy: -147.373 Base-Backbone interact. energy: -0.470 local terms energy: -175.248251 where: bonds (distance) C4'-P energy: -37.415 bonds (distance) P-C4' energy: -35.884 flat angles C4'-P-C4' energy: -36.410 flat angles P-C4'-P energy: -26.713 tors. eta vs tors. theta energy: -38.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -531.368421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.368421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.368421 (E_RNA) where: Base-Base interactions energy: -342.105 where: short stacking energy: -173.690 Base-Backbone interact. energy: -1.689 local terms energy: -187.574655 where: bonds (distance) C4'-P energy: -43.891 bonds (distance) P-C4' energy: -36.460 flat angles C4'-P-C4' energy: -39.623 flat angles P-C4'-P energy: -18.993 tors. eta vs tors. theta energy: -48.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -481.417486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.417486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.417486 (E_RNA) where: Base-Base interactions energy: -293.254 where: short stacking energy: -151.867 Base-Backbone interact. energy: 0.338 local terms energy: -188.501787 where: bonds (distance) C4'-P energy: -44.925 bonds (distance) P-C4' energy: -37.374 flat angles C4'-P-C4' energy: -34.765 flat angles P-C4'-P energy: -28.795 tors. eta vs tors. theta energy: -42.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -372.949046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.949046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.949046 (E_RNA) where: Base-Base interactions energy: -211.864 where: short stacking energy: -121.073 Base-Backbone interact. energy: -0.353 local terms energy: -160.731575 where: bonds (distance) C4'-P energy: -41.385 bonds (distance) P-C4' energy: -40.284 flat angles C4'-P-C4' energy: -31.980 flat angles P-C4'-P energy: -19.726 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: 8, replica: 9 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -211.759242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.759242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.759242 (E_RNA) where: Base-Base interactions energy: -72.669 where: short stacking energy: -69.411 Base-Backbone interact. energy: -0.272 local terms energy: -138.818278 where: bonds (distance) C4'-P energy: -30.300 bonds (distance) P-C4' energy: -42.984 flat angles C4'-P-C4' energy: -30.807 flat angles P-C4'-P energy: -22.872 tors. eta vs tors. theta energy: -11.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -213.270052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.270052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.270052 (E_RNA) where: Base-Base interactions energy: -75.362 where: short stacking energy: -64.821 Base-Backbone interact. energy: 0.516 local terms energy: -138.423387 where: bonds (distance) C4'-P energy: -38.072 bonds (distance) P-C4' energy: -37.431 flat angles C4'-P-C4' energy: -37.852 flat angles P-C4'-P energy: -19.839 tors. eta vs tors. theta energy: -5.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -186.290281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.290281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.290281 (E_RNA) where: Base-Base interactions energy: -67.234 where: short stacking energy: -49.001 Base-Backbone interact. energy: 0.333 local terms energy: -119.389036 where: bonds (distance) C4'-P energy: -32.550 bonds (distance) P-C4' energy: -32.927 flat angles C4'-P-C4' energy: -37.368 flat angles P-C4'-P energy: -21.100 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: 1 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -671.050109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.050109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.050109 (E_RNA) where: Base-Base interactions energy: -460.625 where: short stacking energy: -201.352 Base-Backbone interact. energy: -0.416 local terms energy: -210.008796 where: bonds (distance) C4'-P energy: -47.839 bonds (distance) P-C4' energy: -39.243 flat angles C4'-P-C4' energy: -44.321 flat angles P-C4'-P energy: -26.904 tors. eta vs tors. theta energy: -51.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -625.481247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.481247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.481247 (E_RNA) where: Base-Base interactions energy: -438.778 where: short stacking energy: -197.795 Base-Backbone interact. energy: -0.274 local terms energy: -186.429590 where: bonds (distance) C4'-P energy: -36.474 bonds (distance) P-C4' energy: -36.835 flat angles C4'-P-C4' energy: -38.547 flat angles P-C4'-P energy: -21.012 tors. eta vs tors. theta energy: -53.562 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: 3, replica: 10 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -582.949340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.949340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.949340 (E_RNA) where: Base-Base interactions energy: -380.860 where: short stacking energy: -186.380 Base-Backbone interact. energy: -0.752 local terms energy: -201.338040 where: bonds (distance) C4'-P energy: -38.115 bonds (distance) P-C4' energy: -41.304 flat angles C4'-P-C4' energy: -39.819 flat angles P-C4'-P energy: -29.981 tors. eta vs tors. theta energy: -52.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -526.388266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.388266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.388266 (E_RNA) where: Base-Base interactions energy: -341.091 where: short stacking energy: -170.282 Base-Backbone interact. energy: -0.739 local terms energy: -184.558268 where: bonds (distance) C4'-P energy: -38.044 bonds (distance) P-C4' energy: -35.266 flat angles C4'-P-C4' energy: -41.613 flat angles P-C4'-P energy: -28.115 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: 5, replica: 4 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -523.809776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.809776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.809776 (E_RNA) where: Base-Base interactions energy: -344.944 where: short stacking energy: -165.598 Base-Backbone interact. energy: -0.881 local terms energy: -177.984811 where: bonds (distance) C4'-P energy: -38.918 bonds (distance) P-C4' energy: -30.169 flat angles C4'-P-C4' energy: -47.346 flat angles P-C4'-P energy: -21.676 tors. eta vs tors. theta energy: -39.875 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: 32 Temperature: 1.150000 Total energy: -492.570299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.570299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.570299 (E_RNA) where: Base-Base interactions energy: -308.525 where: short stacking energy: -147.630 Base-Backbone interact. energy: -1.010 local terms energy: -183.035387 where: bonds (distance) C4'-P energy: -42.201 bonds (distance) P-C4' energy: -38.846 flat angles C4'-P-C4' energy: -29.617 flat angles P-C4'-P energy: -31.303 tors. eta vs tors. theta energy: -41.068 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: 3 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -379.909699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.909699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.909699 (E_RNA) where: Base-Base interactions energy: -232.179 where: short stacking energy: -112.122 Base-Backbone interact. energy: -1.409 local terms energy: -146.321413 where: bonds (distance) C4'-P energy: -33.284 bonds (distance) P-C4' energy: -34.790 flat angles C4'-P-C4' energy: -32.166 flat angles P-C4'-P energy: -21.664 tors. eta vs tors. theta energy: -24.418 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: 8, replica: 9 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -217.069991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.069991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.069991 (E_RNA) where: Base-Base interactions energy: -95.118 where: short stacking energy: -82.722 Base-Backbone interact. energy: -0.447 local terms energy: -121.505447 where: bonds (distance) C4'-P energy: -21.904 bonds (distance) P-C4' energy: -35.925 flat angles C4'-P-C4' energy: -41.668 flat angles P-C4'-P energy: -17.395 tors. eta vs tors. theta energy: -4.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -181.309348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.309348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.309348 (E_RNA) where: Base-Base interactions energy: -60.955 where: short stacking energy: -49.316 Base-Backbone interact. energy: -0.802 local terms energy: -119.552353 where: bonds (distance) C4'-P energy: -33.529 bonds (distance) P-C4' energy: -40.381 flat angles C4'-P-C4' energy: -28.658 flat angles P-C4'-P energy: -23.481 tors. eta vs tors. theta energy: 6.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -174.756809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.756809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.756809 (E_RNA) where: Base-Base interactions energy: -36.530 where: short stacking energy: -31.222 Base-Backbone interact. energy: -0.704 local terms energy: -137.522185 where: bonds (distance) C4'-P energy: -45.062 bonds (distance) P-C4' energy: -37.532 flat angles C4'-P-C4' energy: -36.762 flat angles P-C4'-P energy: -24.641 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: 1 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -683.057631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.057631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.057631 (E_RNA) where: Base-Base interactions energy: -476.186 where: short stacking energy: -206.826 Base-Backbone interact. energy: -0.117 local terms energy: -206.754437 where: bonds (distance) C4'-P energy: -38.852 bonds (distance) P-C4' energy: -37.517 flat angles C4'-P-C4' energy: -50.942 flat angles P-C4'-P energy: -25.309 tors. eta vs tors. theta energy: -54.135 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: 5 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -658.571864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.571864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.571864 (E_RNA) where: Base-Base interactions energy: -457.478 where: short stacking energy: -192.835 Base-Backbone interact. energy: -0.109 local terms energy: -200.984401 where: bonds (distance) C4'-P energy: -35.971 bonds (distance) P-C4' energy: -40.280 flat angles C4'-P-C4' energy: -42.041 flat angles P-C4'-P energy: -31.608 tors. eta vs tors. theta energy: -51.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -582.453201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.453201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.453201 (E_RNA) where: Base-Base interactions energy: -376.149 where: short stacking energy: -184.236 Base-Backbone interact. energy: -0.410 local terms energy: -205.894502 where: bonds (distance) C4'-P energy: -28.548 bonds (distance) P-C4' energy: -39.029 flat angles C4'-P-C4' energy: -50.738 flat angles P-C4'-P energy: -32.915 tors. eta vs tors. theta energy: -54.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -569.460589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.460589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.460589 (E_RNA) where: Base-Base interactions energy: -373.078 where: short stacking energy: -173.733 Base-Backbone interact. energy: -2.367 local terms energy: -194.015183 where: bonds (distance) C4'-P energy: -38.948 bonds (distance) P-C4' energy: -34.236 flat angles C4'-P-C4' energy: -42.941 flat angles P-C4'-P energy: -27.558 tors. eta vs tors. theta energy: -50.333 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: 2 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -496.693172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.693172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.693172 (E_RNA) where: Base-Base interactions energy: -306.405 where: short stacking energy: -147.823 Base-Backbone interact. energy: -2.626 local terms energy: -187.662916 where: bonds (distance) C4'-P energy: -39.939 bonds (distance) P-C4' energy: -44.795 flat angles C4'-P-C4' energy: -34.631 flat angles P-C4'-P energy: -27.986 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: 6, replica: 8 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -492.695451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.695451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.695451 (E_RNA) where: Base-Base interactions energy: -304.556 where: short stacking energy: -146.802 Base-Backbone interact. energy: -0.720 local terms energy: -187.420423 where: bonds (distance) C4'-P energy: -39.187 bonds (distance) P-C4' energy: -40.556 flat angles C4'-P-C4' energy: -38.150 flat angles P-C4'-P energy: -28.269 tors. eta vs tors. theta energy: -41.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -390.765080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.765080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.765080 (E_RNA) where: Base-Base interactions energy: -224.015 where: short stacking energy: -113.511 Base-Backbone interact. energy: -1.016 local terms energy: -165.734692 where: bonds (distance) C4'-P energy: -38.041 bonds (distance) P-C4' energy: -40.044 flat angles C4'-P-C4' energy: -34.841 flat angles P-C4'-P energy: -25.698 tors. eta vs tors. theta energy: -27.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -219.251311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.251311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.251311 (E_RNA) where: Base-Base interactions energy: -77.844 where: short stacking energy: -74.593 Base-Backbone interact. energy: -0.577 local terms energy: -140.831272 where: bonds (distance) C4'-P energy: -36.908 bonds (distance) P-C4' energy: -42.254 flat angles C4'-P-C4' energy: -34.859 flat angles P-C4'-P energy: -16.442 tors. eta vs tors. theta energy: -10.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -215.450730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.450730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.450730 (E_RNA) where: Base-Base interactions energy: -88.733 where: short stacking energy: -77.116 Base-Backbone interact. energy: 2.581 local terms energy: -129.298954 where: bonds (distance) C4'-P energy: -32.934 bonds (distance) P-C4' energy: -37.351 flat angles C4'-P-C4' energy: -28.626 flat angles P-C4'-P energy: -22.286 tors. eta vs tors. theta energy: -8.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -174.420483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.420483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.420483 (E_RNA) where: Base-Base interactions energy: -70.289 where: short stacking energy: -51.484 Base-Backbone interact. energy: -0.515 local terms energy: -103.616570 where: bonds (distance) C4'-P energy: -42.331 bonds (distance) P-C4' energy: -33.998 flat angles C4'-P-C4' energy: -19.658 flat angles P-C4'-P energy: -15.905 tors. eta vs tors. theta energy: 8.276 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: 1 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -687.991022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.991022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.991022 (E_RNA) where: Base-Base interactions energy: -470.868 where: short stacking energy: -202.006 Base-Backbone interact. energy: -0.624 local terms energy: -216.499455 where: bonds (distance) C4'-P energy: -43.037 bonds (distance) P-C4' energy: -37.773 flat angles C4'-P-C4' energy: -48.378 flat angles P-C4'-P energy: -30.730 tors. eta vs tors. theta energy: -56.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -651.323575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.323575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.323575 (E_RNA) where: Base-Base interactions energy: -453.576 where: short stacking energy: -183.457 Base-Backbone interact. energy: -1.420 local terms energy: -196.327583 where: bonds (distance) C4'-P energy: -37.813 bonds (distance) P-C4' energy: -35.714 flat angles C4'-P-C4' energy: -49.848 flat angles P-C4'-P energy: -23.329 tors. eta vs tors. theta energy: -49.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -586.648611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.648611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.648611 (E_RNA) where: Base-Base interactions energy: -391.538 where: short stacking energy: -173.468 Base-Backbone interact. energy: -2.087 local terms energy: -193.023781 where: bonds (distance) C4'-P energy: -29.035 bonds (distance) P-C4' energy: -41.412 flat angles C4'-P-C4' energy: -47.472 flat angles P-C4'-P energy: -24.792 tors. eta vs tors. theta energy: -50.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -587.066474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.066474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.066474 (E_RNA) where: Base-Base interactions energy: -387.889 where: short stacking energy: -177.804 Base-Backbone interact. energy: 0.494 local terms energy: -199.671424 where: bonds (distance) C4'-P energy: -37.565 bonds (distance) P-C4' energy: -43.479 flat angles C4'-P-C4' energy: -44.873 flat angles P-C4'-P energy: -25.194 tors. eta vs tors. theta energy: -48.561 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: 34 Temperature: 1.100000 Total energy: -526.054897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.054897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.054897 (E_RNA) where: Base-Base interactions energy: -340.516 where: short stacking energy: -171.456 Base-Backbone interact. energy: -0.191 local terms energy: -185.348121 where: bonds (distance) C4'-P energy: -36.718 bonds (distance) P-C4' energy: -34.666 flat angles C4'-P-C4' energy: -45.307 flat angles P-C4'-P energy: -21.801 tors. eta vs tors. theta energy: -46.855 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: 2 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -494.737503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.737503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.737503 (E_RNA) where: Base-Base interactions energy: -315.459 where: short stacking energy: -145.496 Base-Backbone interact. energy: -0.547 local terms energy: -178.731666 where: bonds (distance) C4'-P energy: -30.292 bonds (distance) P-C4' energy: -41.043 flat angles C4'-P-C4' energy: -39.942 flat angles P-C4'-P energy: -27.354 tors. eta vs tors. theta energy: -40.101 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: 3 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -397.246096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.246096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.246096 (E_RNA) where: Base-Base interactions energy: -238.867 where: short stacking energy: -118.459 Base-Backbone interact. energy: -0.847 local terms energy: -157.531912 where: bonds (distance) C4'-P energy: -34.603 bonds (distance) P-C4' energy: -36.307 flat angles C4'-P-C4' energy: -37.197 flat angles P-C4'-P energy: -18.149 tors. eta vs tors. theta energy: -31.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -204.718413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.718413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.718413 (E_RNA) where: Base-Base interactions energy: -84.631 where: short stacking energy: -65.177 Base-Backbone interact. energy: 0.491 local terms energy: -120.578472 where: bonds (distance) C4'-P energy: -33.090 bonds (distance) P-C4' energy: -34.983 flat angles C4'-P-C4' energy: -31.839 flat angles P-C4'-P energy: -20.082 tors. eta vs tors. theta energy: -0.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -213.178024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.178024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.178024 (E_RNA) where: Base-Base interactions energy: -78.170 where: short stacking energy: -70.837 Base-Backbone interact. energy: 0.152 local terms energy: -135.160097 where: bonds (distance) C4'-P energy: -38.837 bonds (distance) P-C4' energy: -31.399 flat angles C4'-P-C4' energy: -39.450 flat angles P-C4'-P energy: -15.524 tors. eta vs tors. theta energy: -9.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -178.659054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.659054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.659054 (E_RNA) where: Base-Base interactions energy: -47.287 where: short stacking energy: -46.134 Base-Backbone interact. energy: -0.430 local terms energy: -130.942628 where: bonds (distance) C4'-P energy: -35.775 bonds (distance) P-C4' energy: -42.801 flat angles C4'-P-C4' energy: -40.268 flat angles P-C4'-P energy: -16.017 tors. eta vs tors. theta energy: 3.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -706.214123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.214123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.214123 (E_RNA) where: Base-Base interactions energy: -473.545 where: short stacking energy: -213.373 Base-Backbone interact. energy: -0.798 local terms energy: -231.871100 where: bonds (distance) C4'-P energy: -42.664 bonds (distance) P-C4' energy: -42.330 flat angles C4'-P-C4' energy: -48.010 flat angles P-C4'-P energy: -34.331 tors. eta vs tors. theta energy: -64.536 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: 5 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -685.521625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.521625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.521625 (E_RNA) where: Base-Base interactions energy: -478.998 where: short stacking energy: -207.595 Base-Backbone interact. energy: -0.452 local terms energy: -206.071318 where: bonds (distance) C4'-P energy: -36.923 bonds (distance) P-C4' energy: -38.488 flat angles C4'-P-C4' energy: -41.494 flat angles P-C4'-P energy: -28.912 tors. eta vs tors. theta energy: -60.254 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: 4 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -607.346716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.346716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.346716 (E_RNA) where: Base-Base interactions energy: -402.975 where: short stacking energy: -178.530 Base-Backbone interact. energy: -0.823 local terms energy: -203.548435 where: bonds (distance) C4'-P energy: -40.306 bonds (distance) P-C4' energy: -39.508 flat angles C4'-P-C4' energy: -41.337 flat angles P-C4'-P energy: -29.747 tors. eta vs tors. theta energy: -52.651 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: 10 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -558.614653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.614653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.614653 (E_RNA) where: Base-Base interactions energy: -354.254 where: short stacking energy: -174.476 Base-Backbone interact. energy: -0.322 local terms energy: -204.038794 where: bonds (distance) C4'-P energy: -36.851 bonds (distance) P-C4' energy: -42.506 flat angles C4'-P-C4' energy: -44.424 flat angles P-C4'-P energy: -25.785 tors. eta vs tors. theta energy: -54.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -506.620401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.620401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.620401 (E_RNA) where: Base-Base interactions energy: -317.442 where: short stacking energy: -167.577 Base-Backbone interact. energy: -0.828 local terms energy: -188.349600 where: bonds (distance) C4'-P energy: -37.178 bonds (distance) P-C4' energy: -46.958 flat angles C4'-P-C4' energy: -33.390 flat angles P-C4'-P energy: -29.182 tors. eta vs tors. theta energy: -41.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -434.070098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.070098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.070098 (E_RNA) where: Base-Base interactions energy: -270.060 where: short stacking energy: -124.524 Base-Backbone interact. energy: -0.551 local terms energy: -163.459002 where: bonds (distance) C4'-P energy: -26.694 bonds (distance) P-C4' energy: -33.223 flat angles C4'-P-C4' energy: -38.107 flat angles P-C4'-P energy: -28.212 tors. eta vs tors. theta energy: -37.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -444.892732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.892732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.892732 (E_RNA) where: Base-Base interactions energy: -267.167 where: short stacking energy: -118.740 Base-Backbone interact. energy: -0.307 local terms energy: -177.417875 where: bonds (distance) C4'-P energy: -44.995 bonds (distance) P-C4' energy: -34.628 flat angles C4'-P-C4' energy: -39.328 flat angles P-C4'-P energy: -25.911 tors. eta vs tors. theta energy: -32.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -209.977287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.977287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.977287 (E_RNA) where: Base-Base interactions energy: -82.953 where: short stacking energy: -58.487 Base-Backbone interact. energy: -0.644 local terms energy: -126.380201 where: bonds (distance) C4'-P energy: -38.270 bonds (distance) P-C4' energy: -35.915 flat angles C4'-P-C4' energy: -32.659 flat angles P-C4'-P energy: -22.069 tors. eta vs tors. theta energy: 2.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -184.035430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.035430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.035430 (E_RNA) where: Base-Base interactions energy: -66.182 where: short stacking energy: -60.508 Base-Backbone interact. energy: -0.980 local terms energy: -116.874029 where: bonds (distance) C4'-P energy: -28.963 bonds (distance) P-C4' energy: -39.753 flat angles C4'-P-C4' energy: -31.230 flat angles P-C4'-P energy: -20.802 tors. eta vs tors. theta energy: 3.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -167.091179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.091179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.091179 (E_RNA) where: Base-Base interactions energy: -54.213 where: short stacking energy: -47.917 Base-Backbone interact. energy: 2.133 local terms energy: -115.010694 where: bonds (distance) C4'-P energy: -32.487 bonds (distance) P-C4' energy: -36.788 flat angles C4'-P-C4' energy: -25.792 flat angles P-C4'-P energy: -19.740 tors. eta vs tors. theta energy: -0.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -693.969692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.969692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.969692 (E_RNA) where: Base-Base interactions energy: -469.078 where: short stacking energy: -186.576 Base-Backbone interact. energy: -0.884 local terms energy: -224.007730 where: bonds (distance) C4'-P energy: -47.598 bonds (distance) P-C4' energy: -41.254 flat angles C4'-P-C4' energy: -50.867 flat angles P-C4'-P energy: -31.690 tors. eta vs tors. theta energy: -52.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -688.490685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.490685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.490685 (E_RNA) where: Base-Base interactions energy: -473.965 where: short stacking energy: -209.044 Base-Backbone interact. energy: 2.685 local terms energy: -217.209893 where: bonds (distance) C4'-P energy: -34.056 bonds (distance) P-C4' energy: -40.446 flat angles C4'-P-C4' energy: -49.055 flat angles P-C4'-P energy: -33.478 tors. eta vs tors. theta energy: -60.175 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: 4 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -610.454512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.454512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.454512 (E_RNA) where: Base-Base interactions energy: -413.932 where: short stacking energy: -178.941 Base-Backbone interact. energy: -0.411 local terms energy: -196.111423 where: bonds (distance) C4'-P energy: -39.609 bonds (distance) P-C4' energy: -31.938 flat angles C4'-P-C4' energy: -38.223 flat angles P-C4'-P energy: -34.326 tors. eta vs tors. theta energy: -52.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -561.638287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.638287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.638287 (E_RNA) where: Base-Base interactions energy: -373.158 where: short stacking energy: -169.176 Base-Backbone interact. energy: -0.378 local terms energy: -188.101883 where: bonds (distance) C4'-P energy: -40.228 bonds (distance) P-C4' energy: -37.236 flat angles C4'-P-C4' energy: -39.110 flat angles P-C4'-P energy: -28.796 tors. eta vs tors. theta energy: -42.732 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: 8 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -507.138971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.138971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.138971 (E_RNA) where: Base-Base interactions energy: -319.464 where: short stacking energy: -139.296 Base-Backbone interact. energy: -0.886 local terms energy: -186.789031 where: bonds (distance) C4'-P energy: -40.186 bonds (distance) P-C4' energy: -33.927 flat angles C4'-P-C4' energy: -38.224 flat angles P-C4'-P energy: -29.006 tors. eta vs tors. theta energy: -45.447 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: 6, replica: 3 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -398.144494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.144494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.144494 (E_RNA) where: Base-Base interactions energy: -238.915 where: short stacking energy: -121.330 Base-Backbone interact. energy: -0.608 local terms energy: -158.622223 where: bonds (distance) C4'-P energy: -33.283 bonds (distance) P-C4' energy: -36.947 flat angles C4'-P-C4' energy: -35.357 flat angles P-C4'-P energy: -24.127 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: 7, replica: 2 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -436.234600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.234600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.234600 (E_RNA) where: Base-Base interactions energy: -278.939 where: short stacking energy: -143.483 Base-Backbone interact. energy: -0.424 local terms energy: -156.872212 where: bonds (distance) C4'-P energy: -30.730 bonds (distance) P-C4' energy: -28.144 flat angles C4'-P-C4' energy: -39.716 flat angles P-C4'-P energy: -19.374 tors. eta vs tors. theta energy: -38.908 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: 7 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -214.585546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.585546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.585546 (E_RNA) where: Base-Base interactions energy: -75.256 where: short stacking energy: -68.803 Base-Backbone interact. energy: -0.202 local terms energy: -139.128259 where: bonds (distance) C4'-P energy: -30.914 bonds (distance) P-C4' energy: -31.472 flat angles C4'-P-C4' energy: -38.806 flat angles P-C4'-P energy: -23.137 tors. eta vs tors. theta energy: -14.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -189.746624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.746624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.746624 (E_RNA) where: Base-Base interactions energy: -57.344 where: short stacking energy: -51.070 Base-Backbone interact. energy: -0.949 local terms energy: -131.454409 where: bonds (distance) C4'-P energy: -30.049 bonds (distance) P-C4' energy: -44.532 flat angles C4'-P-C4' energy: -26.490 flat angles P-C4'-P energy: -23.188 tors. eta vs tors. theta energy: -7.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -197.000158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.000158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.000158 (E_RNA) where: Base-Base interactions energy: -75.738 where: short stacking energy: -43.964 Base-Backbone interact. energy: -0.696 local terms energy: -120.566518 where: bonds (distance) C4'-P energy: -40.648 bonds (distance) P-C4' energy: -33.486 flat angles C4'-P-C4' energy: -32.030 flat angles P-C4'-P energy: -17.448 tors. eta vs tors. theta energy: 3.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -715.680706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.680706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.680706 (E_RNA) where: Base-Base interactions energy: -487.788 where: short stacking energy: -207.224 Base-Backbone interact. energy: -0.516 local terms energy: -227.376881 where: bonds (distance) C4'-P energy: -45.947 bonds (distance) P-C4' energy: -41.925 flat angles C4'-P-C4' energy: -48.375 flat angles P-C4'-P energy: -32.635 tors. eta vs tors. theta energy: -58.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -683.596571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.596571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.596571 (E_RNA) where: Base-Base interactions energy: -462.923 where: short stacking energy: -209.129 Base-Backbone interact. energy: -0.095 local terms energy: -220.578228 where: bonds (distance) C4'-P energy: -38.635 bonds (distance) P-C4' energy: -37.616 flat angles C4'-P-C4' energy: -46.631 flat angles P-C4'-P energy: -35.588 tors. eta vs tors. theta energy: -62.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -583.349127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.349127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.349127 (E_RNA) where: Base-Base interactions energy: -375.665 where: short stacking energy: -165.930 Base-Backbone interact. energy: -0.235 local terms energy: -207.449204 where: bonds (distance) C4'-P energy: -42.769 bonds (distance) P-C4' energy: -46.864 flat angles C4'-P-C4' energy: -38.924 flat angles P-C4'-P energy: -32.183 tors. eta vs tors. theta energy: -46.710 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: 10 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -532.420724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.420724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.420724 (E_RNA) where: Base-Base interactions energy: -345.372 where: short stacking energy: -149.273 Base-Backbone interact. energy: -0.345 local terms energy: -186.702954 where: bonds (distance) C4'-P energy: -36.553 bonds (distance) P-C4' energy: -38.230 flat angles C4'-P-C4' energy: -39.793 flat angles P-C4'-P energy: -30.797 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: 5, replica: 8 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -518.057243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.057243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.057243 (E_RNA) where: Base-Base interactions energy: -327.764 where: short stacking energy: -158.050 Base-Backbone interact. energy: -0.364 local terms energy: -189.928915 where: bonds (distance) C4'-P energy: -28.139 bonds (distance) P-C4' energy: -45.972 flat angles C4'-P-C4' energy: -39.077 flat angles P-C4'-P energy: -32.264 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: 6, replica: 2 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -420.479914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.479914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.479914 (E_RNA) where: Base-Base interactions energy: -248.869 where: short stacking energy: -125.999 Base-Backbone interact. energy: -0.951 local terms energy: -170.660054 where: bonds (distance) C4'-P energy: -31.762 bonds (distance) P-C4' energy: -47.657 flat angles C4'-P-C4' energy: -35.593 flat angles P-C4'-P energy: -21.793 tors. eta vs tors. theta energy: -33.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -416.548162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.548162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.548162 (E_RNA) where: Base-Base interactions energy: -242.029 where: short stacking energy: -124.541 Base-Backbone interact. energy: 0.653 local terms energy: -175.172366 where: bonds (distance) C4'-P energy: -44.303 bonds (distance) P-C4' energy: -40.348 flat angles C4'-P-C4' energy: -34.909 flat angles P-C4'-P energy: -18.642 tors. eta vs tors. theta energy: -36.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -217.350626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.350626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.350626 (E_RNA) where: Base-Base interactions energy: -93.246 where: short stacking energy: -52.736 Base-Backbone interact. energy: 0.511 local terms energy: -124.615413 where: bonds (distance) C4'-P energy: -36.761 bonds (distance) P-C4' energy: -35.710 flat angles C4'-P-C4' energy: -32.153 flat angles P-C4'-P energy: -24.578 tors. eta vs tors. theta energy: 4.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -191.322087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.322087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.322087 (E_RNA) where: Base-Base interactions energy: -80.494 where: short stacking energy: -70.790 Base-Backbone interact. energy: 1.986 local terms energy: -112.814517 where: bonds (distance) C4'-P energy: -31.124 bonds (distance) P-C4' energy: -28.800 flat angles C4'-P-C4' energy: -30.873 flat angles P-C4'-P energy: -17.384 tors. eta vs tors. theta energy: -4.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -186.209170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.209170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.209170 (E_RNA) where: Base-Base interactions energy: -68.817 where: short stacking energy: -55.818 Base-Backbone interact. energy: -0.837 local terms energy: -116.554614 where: bonds (distance) C4'-P energy: -28.307 bonds (distance) P-C4' energy: -33.530 flat angles C4'-P-C4' energy: -36.481 flat angles P-C4'-P energy: -20.593 tors. eta vs tors. theta energy: 2.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -700.523907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.523907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.523907 (E_RNA) where: Base-Base interactions energy: -471.482 where: short stacking energy: -219.502 Base-Backbone interact. energy: -0.063 local terms energy: -228.978769 where: bonds (distance) C4'-P energy: -43.513 bonds (distance) P-C4' energy: -41.336 flat angles C4'-P-C4' energy: -49.293 flat angles P-C4'-P energy: -30.798 tors. eta vs tors. theta energy: -64.039 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: 5 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -698.836462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.836462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.836462 (E_RNA) where: Base-Base interactions energy: -479.937 where: short stacking energy: -201.795 Base-Backbone interact. energy: -0.700 local terms energy: -218.199605 where: bonds (distance) C4'-P energy: -34.808 bonds (distance) P-C4' energy: -44.716 flat angles C4'-P-C4' energy: -42.567 flat angles P-C4'-P energy: -36.442 tors. eta vs tors. theta energy: -59.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -597.533909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.533909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.533909 (E_RNA) where: Base-Base interactions energy: -394.547 where: short stacking energy: -179.651 Base-Backbone interact. energy: -1.249 local terms energy: -201.737878 where: bonds (distance) C4'-P energy: -35.893 bonds (distance) P-C4' energy: -37.019 flat angles C4'-P-C4' energy: -45.043 flat angles P-C4'-P energy: -33.002 tors. eta vs tors. theta energy: -50.781 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: 10 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -542.820980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.820980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.820980 (E_RNA) where: Base-Base interactions energy: -345.501 where: short stacking energy: -171.223 Base-Backbone interact. energy: -1.494 local terms energy: -195.826132 where: bonds (distance) C4'-P energy: -39.662 bonds (distance) P-C4' energy: -33.929 flat angles C4'-P-C4' energy: -40.176 flat angles P-C4'-P energy: -33.189 tors. eta vs tors. theta energy: -48.870 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: 8 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -478.453953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.453953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.453953 (E_RNA) where: Base-Base interactions energy: -298.847 where: short stacking energy: -141.867 Base-Backbone interact. energy: -0.254 local terms energy: -179.352362 where: bonds (distance) C4'-P energy: -33.221 bonds (distance) P-C4' energy: -42.527 flat angles C4'-P-C4' energy: -37.835 flat angles P-C4'-P energy: -24.693 tors. eta vs tors. theta energy: -41.078 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: 2 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -400.387735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.387735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.387735 (E_RNA) where: Base-Base interactions energy: -246.360 where: short stacking energy: -122.387 Base-Backbone interact. energy: -0.348 local terms energy: -153.678874 where: bonds (distance) C4'-P energy: -34.383 bonds (distance) P-C4' energy: -33.557 flat angles C4'-P-C4' energy: -33.983 flat angles P-C4'-P energy: -17.854 tors. eta vs tors. theta energy: -33.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -423.864121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.864121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.864121 (E_RNA) where: Base-Base interactions energy: -265.451 where: short stacking energy: -121.785 Base-Backbone interact. energy: -0.313 local terms energy: -158.100108 where: bonds (distance) C4'-P energy: -37.432 bonds (distance) P-C4' energy: -39.282 flat angles C4'-P-C4' energy: -34.614 flat angles P-C4'-P energy: -17.210 tors. eta vs tors. theta energy: -29.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -220.061951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.061951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.061951 (E_RNA) where: Base-Base interactions energy: -91.367 where: short stacking energy: -73.443 Base-Backbone interact. energy: 1.480 local terms energy: -130.175216 where: bonds (distance) C4'-P energy: -32.406 bonds (distance) P-C4' energy: -37.028 flat angles C4'-P-C4' energy: -30.854 flat angles P-C4'-P energy: -21.748 tors. eta vs tors. theta energy: -8.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -194.041709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.041709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.041709 (E_RNA) where: Base-Base interactions energy: -72.950 where: short stacking energy: -53.323 Base-Backbone interact. energy: -1.435 local terms energy: -119.656168 where: bonds (distance) C4'-P energy: -35.770 bonds (distance) P-C4' energy: -42.542 flat angles C4'-P-C4' energy: -31.865 flat angles P-C4'-P energy: -13.271 tors. eta vs tors. theta energy: 3.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -193.472952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.472952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.472952 (E_RNA) where: Base-Base interactions energy: -89.351 where: short stacking energy: -62.139 Base-Backbone interact. energy: -1.548 local terms energy: -102.573123 where: bonds (distance) C4'-P energy: -31.996 bonds (distance) P-C4' energy: -35.113 flat angles C4'-P-C4' energy: -25.291 flat angles P-C4'-P energy: -16.900 tors. eta vs tors. theta energy: 6.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -712.445499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.445499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.445499 (E_RNA) where: Base-Base interactions energy: -477.473 where: short stacking energy: -214.089 Base-Backbone interact. energy: -0.182 local terms energy: -234.790712 where: bonds (distance) C4'-P energy: -41.762 bonds (distance) P-C4' energy: -42.592 flat angles C4'-P-C4' energy: -47.353 flat angles P-C4'-P energy: -32.889 tors. eta vs tors. theta energy: -70.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -704.073037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.073037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.073037 (E_RNA) where: Base-Base interactions energy: -465.306 where: short stacking energy: -204.012 Base-Backbone interact. energy: -0.651 local terms energy: -238.115397 where: bonds (distance) C4'-P energy: -50.572 bonds (distance) P-C4' energy: -47.532 flat angles C4'-P-C4' energy: -47.537 flat angles P-C4'-P energy: -35.906 tors. eta vs tors. theta energy: -56.569 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: 3, replica: 4 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -604.073166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.073166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.073166 (E_RNA) where: Base-Base interactions energy: -406.791 where: short stacking energy: -171.112 Base-Backbone interact. energy: -2.276 local terms energy: -195.005512 where: bonds (distance) C4'-P energy: -39.518 bonds (distance) P-C4' energy: -34.185 flat angles C4'-P-C4' energy: -38.667 flat angles P-C4'-P energy: -31.545 tors. eta vs tors. theta energy: -51.091 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: 10 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -513.399957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.399957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.399957 (E_RNA) where: Base-Base interactions energy: -332.278 where: short stacking energy: -158.045 Base-Backbone interact. energy: 1.002 local terms energy: -182.123153 where: bonds (distance) C4'-P energy: -29.306 bonds (distance) P-C4' energy: -38.128 flat angles C4'-P-C4' energy: -43.983 flat angles P-C4'-P energy: -23.491 tors. eta vs tors. theta energy: -47.216 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: 8 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -527.113789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.113789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.113789 (E_RNA) where: Base-Base interactions energy: -335.461 where: short stacking energy: -149.559 Base-Backbone interact. energy: -0.663 local terms energy: -190.990312 where: bonds (distance) C4'-P energy: -36.076 bonds (distance) P-C4' energy: -46.592 flat angles C4'-P-C4' energy: -39.162 flat angles P-C4'-P energy: -29.056 tors. eta vs tors. theta energy: -40.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -449.230377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.230377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.230377 (E_RNA) where: Base-Base interactions energy: -272.807 where: short stacking energy: -127.226 Base-Backbone interact. energy: 1.487 local terms energy: -177.910139 where: bonds (distance) C4'-P energy: -40.442 bonds (distance) P-C4' energy: -37.990 flat angles C4'-P-C4' energy: -37.186 flat angles P-C4'-P energy: -25.154 tors. eta vs tors. theta energy: -37.140 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: 2 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -367.264398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.264398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.264398 (E_RNA) where: Base-Base interactions energy: -212.360 where: short stacking energy: -105.911 Base-Backbone interact. energy: -1.214 local terms energy: -153.690347 where: bonds (distance) C4'-P energy: -36.855 bonds (distance) P-C4' energy: -41.437 flat angles C4'-P-C4' energy: -42.884 flat angles P-C4'-P energy: -18.532 tors. eta vs tors. theta energy: -13.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -198.996833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.996833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.996833 (E_RNA) where: Base-Base interactions energy: -86.164 where: short stacking energy: -65.902 Base-Backbone interact. energy: -1.021 local terms energy: -111.811100 where: bonds (distance) C4'-P energy: -33.636 bonds (distance) P-C4' energy: -30.195 flat angles C4'-P-C4' energy: -40.041 flat angles P-C4'-P energy: -17.239 tors. eta vs tors. theta energy: 9.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -194.239003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.239003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.239003 (E_RNA) where: Base-Base interactions energy: -77.262 where: short stacking energy: -51.934 Base-Backbone interact. energy: -1.270 local terms energy: -115.706857 where: bonds (distance) C4'-P energy: -30.756 bonds (distance) P-C4' energy: -40.137 flat angles C4'-P-C4' energy: -9.185 flat angles P-C4'-P energy: -26.299 tors. eta vs tors. theta energy: -9.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -173.593954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.593954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.593954 (E_RNA) where: Base-Base interactions energy: -60.792 where: short stacking energy: -57.600 Base-Backbone interact. energy: -0.246 local terms energy: -112.555615 where: bonds (distance) C4'-P energy: -36.900 bonds (distance) P-C4' energy: -26.153 flat angles C4'-P-C4' energy: -32.793 flat angles P-C4'-P energy: -14.501 tors. eta vs tors. theta energy: -2.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -711.421920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.421920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.421920 (E_RNA) where: Base-Base interactions energy: -480.920 where: short stacking energy: -213.241 Base-Backbone interact. energy: -0.379 local terms energy: -230.122894 where: bonds (distance) C4'-P energy: -41.466 bonds (distance) P-C4' energy: -36.620 flat angles C4'-P-C4' energy: -45.823 flat angles P-C4'-P energy: -37.453 tors. eta vs tors. theta energy: -68.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -677.179746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.179746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.179746 (E_RNA) where: Base-Base interactions energy: -468.201 where: short stacking energy: -200.240 Base-Backbone interact. energy: -0.431 local terms energy: -208.547600 where: bonds (distance) C4'-P energy: -41.551 bonds (distance) P-C4' energy: -35.074 flat angles C4'-P-C4' energy: -44.912 flat angles P-C4'-P energy: -27.580 tors. eta vs tors. theta energy: -59.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -592.469488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.469488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.469488 (E_RNA) where: Base-Base interactions energy: -386.928 where: short stacking energy: -156.619 Base-Backbone interact. energy: -0.834 local terms energy: -204.707904 where: bonds (distance) C4'-P energy: -43.253 bonds (distance) P-C4' energy: -41.860 flat angles C4'-P-C4' energy: -43.315 flat angles P-C4'-P energy: -31.042 tors. eta vs tors. theta energy: -45.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -536.154350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.154350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.154350 (E_RNA) where: Base-Base interactions energy: -335.799 where: short stacking energy: -175.962 Base-Backbone interact. energy: -0.352 local terms energy: -200.003146 where: bonds (distance) C4'-P energy: -26.727 bonds (distance) P-C4' energy: -45.932 flat angles C4'-P-C4' energy: -42.084 flat angles P-C4'-P energy: -29.918 tors. eta vs tors. theta energy: -55.343 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: 8 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -526.266912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.266912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.266912 (E_RNA) where: Base-Base interactions energy: -336.028 where: short stacking energy: -149.352 Base-Backbone interact. energy: 1.612 local terms energy: -191.851152 where: bonds (distance) C4'-P energy: -36.674 bonds (distance) P-C4' energy: -33.958 flat angles C4'-P-C4' energy: -46.171 flat angles P-C4'-P energy: -28.340 tors. eta vs tors. theta energy: -46.708 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: 3 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -424.040617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.040617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.040617 (E_RNA) where: Base-Base interactions energy: -268.712 where: short stacking energy: -129.933 Base-Backbone interact. energy: -1.966 local terms energy: -153.362141 where: bonds (distance) C4'-P energy: -30.293 bonds (distance) P-C4' energy: -41.532 flat angles C4'-P-C4' energy: -28.999 flat angles P-C4'-P energy: -21.797 tors. eta vs tors. theta energy: -30.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -400.554282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.554282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.554282 (E_RNA) where: Base-Base interactions energy: -235.208 where: short stacking energy: -123.030 Base-Backbone interact. energy: -1.091 local terms energy: -164.254714 where: bonds (distance) C4'-P energy: -31.354 bonds (distance) P-C4' energy: -37.361 flat angles C4'-P-C4' energy: -34.548 flat angles P-C4'-P energy: -26.388 tors. eta vs tors. theta energy: -34.604 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: 8, replica: 9 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -211.922169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.922169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.922169 (E_RNA) where: Base-Base interactions energy: -78.371 where: short stacking energy: -73.510 Base-Backbone interact. energy: 1.338 local terms energy: -134.888416 where: bonds (distance) C4'-P energy: -36.798 bonds (distance) P-C4' energy: -35.287 flat angles C4'-P-C4' energy: -33.524 flat angles P-C4'-P energy: -22.860 tors. eta vs tors. theta energy: -6.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -204.930706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.930706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.930706 (E_RNA) where: Base-Base interactions energy: -66.716 where: short stacking energy: -57.414 Base-Backbone interact. energy: -0.258 local terms energy: -137.957099 where: bonds (distance) C4'-P energy: -40.106 bonds (distance) P-C4' energy: -46.591 flat angles C4'-P-C4' energy: -26.752 flat angles P-C4'-P energy: -20.418 tors. eta vs tors. theta energy: -4.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -175.203752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.203752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.203752 (E_RNA) where: Base-Base interactions energy: -54.140 where: short stacking energy: -53.811 Base-Backbone interact. energy: -0.917 local terms energy: -120.147212 where: bonds (distance) C4'-P energy: -35.949 bonds (distance) P-C4' energy: -35.056 flat angles C4'-P-C4' energy: -33.770 flat angles P-C4'-P energy: -15.576 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: 1 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -720.104879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.104879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.104879 (E_RNA) where: Base-Base interactions energy: -498.284 where: short stacking energy: -217.329 Base-Backbone interact. energy: 0.456 local terms energy: -222.277560 where: bonds (distance) C4'-P energy: -41.789 bonds (distance) P-C4' energy: -40.024 flat angles C4'-P-C4' energy: -43.302 flat angles P-C4'-P energy: -33.458 tors. eta vs tors. theta energy: -63.705 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: 41 Temperature: 0.950000 Total energy: -673.736018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.736018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.736018 (E_RNA) where: Base-Base interactions energy: -451.402 where: short stacking energy: -194.470 Base-Backbone interact. energy: -0.085 local terms energy: -222.249523 where: bonds (distance) C4'-P energy: -47.380 bonds (distance) P-C4' energy: -41.530 flat angles C4'-P-C4' energy: -46.433 flat angles P-C4'-P energy: -29.438 tors. eta vs tors. theta energy: -57.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -582.621954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.621954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.621954 (E_RNA) where: Base-Base interactions energy: -373.210 where: short stacking energy: -174.168 Base-Backbone interact. energy: -2.474 local terms energy: -206.938664 where: bonds (distance) C4'-P energy: -39.647 bonds (distance) P-C4' energy: -45.844 flat angles C4'-P-C4' energy: -45.670 flat angles P-C4'-P energy: -24.722 tors. eta vs tors. theta energy: -51.057 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: 10 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -548.522229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.522229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.522229 (E_RNA) where: Base-Base interactions energy: -353.487 where: short stacking energy: -170.861 Base-Backbone interact. energy: -0.433 local terms energy: -194.602380 where: bonds (distance) C4'-P energy: -27.604 bonds (distance) P-C4' energy: -42.275 flat angles C4'-P-C4' energy: -41.880 flat angles P-C4'-P energy: -33.413 tors. eta vs tors. theta energy: -49.430 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: 8 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -572.599538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.599538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.599538 (E_RNA) where: Base-Base interactions energy: -388.578 where: short stacking energy: -171.894 Base-Backbone interact. energy: 0.046 local terms energy: -184.067786 where: bonds (distance) C4'-P energy: -36.843 bonds (distance) P-C4' energy: -29.625 flat angles C4'-P-C4' energy: -46.679 flat angles P-C4'-P energy: -23.422 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: 6, replica: 3 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -460.941694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.941694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.941694 (E_RNA) where: Base-Base interactions energy: -288.844 where: short stacking energy: -128.406 Base-Backbone interact. energy: -1.746 local terms energy: -170.351676 where: bonds (distance) C4'-P energy: -39.831 bonds (distance) P-C4' energy: -34.685 flat angles C4'-P-C4' energy: -35.558 flat angles P-C4'-P energy: -27.691 tors. eta vs tors. theta energy: -32.586 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: 2 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -410.659141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.659141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.659141 (E_RNA) where: Base-Base interactions energy: -257.034 where: short stacking energy: -130.946 Base-Backbone interact. energy: -1.028 local terms energy: -152.597382 where: bonds (distance) C4'-P energy: -32.474 bonds (distance) P-C4' energy: -32.409 flat angles C4'-P-C4' energy: -35.772 flat angles P-C4'-P energy: -29.417 tors. eta vs tors. theta energy: -22.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -247.421918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.421918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.421918 (E_RNA) where: Base-Base interactions energy: -113.881 where: short stacking energy: -74.997 Base-Backbone interact. energy: -0.642 local terms energy: -132.899231 where: bonds (distance) C4'-P energy: -35.480 bonds (distance) P-C4' energy: -27.788 flat angles C4'-P-C4' energy: -38.303 flat angles P-C4'-P energy: -15.373 tors. eta vs tors. theta energy: -15.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -239.249874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.249874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.249874 (E_RNA) where: Base-Base interactions energy: -107.969 where: short stacking energy: -73.214 Base-Backbone interact. energy: 1.708 local terms energy: -132.988961 where: bonds (distance) C4'-P energy: -31.843 bonds (distance) P-C4' energy: -39.330 flat angles C4'-P-C4' energy: -30.859 flat angles P-C4'-P energy: -17.275 tors. eta vs tors. theta energy: -13.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -181.721060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.721060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.721060 (E_RNA) where: Base-Base interactions energy: -59.594 where: short stacking energy: -47.505 Base-Backbone interact. energy: -0.494 local terms energy: -121.632552 where: bonds (distance) C4'-P energy: -32.151 bonds (distance) P-C4' energy: -38.887 flat angles C4'-P-C4' energy: -28.065 flat angles P-C4'-P energy: -24.715 tors. eta vs tors. theta energy: 2.185 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: 1 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -719.550130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.550130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.550130 (E_RNA) where: Base-Base interactions energy: -485.846 where: short stacking energy: -208.870 Base-Backbone interact. energy: 0.083 local terms energy: -233.787938 where: bonds (distance) C4'-P energy: -45.116 bonds (distance) P-C4' energy: -42.202 flat angles C4'-P-C4' energy: -44.571 flat angles P-C4'-P energy: -34.870 tors. eta vs tors. theta energy: -67.030 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: 5 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -674.496996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.496996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.496996 (E_RNA) where: Base-Base interactions energy: -452.386 where: short stacking energy: -192.446 Base-Backbone interact. energy: 0.491 local terms energy: -222.601206 where: bonds (distance) C4'-P energy: -41.931 bonds (distance) P-C4' energy: -49.246 flat angles C4'-P-C4' energy: -43.480 flat angles P-C4'-P energy: -33.724 tors. eta vs tors. theta energy: -54.219 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: 4 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -605.312017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.312017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.312017 (E_RNA) where: Base-Base interactions energy: -407.522 where: short stacking energy: -174.642 Base-Backbone interact. energy: 0.148 local terms energy: -197.938426 where: bonds (distance) C4'-P energy: -40.499 bonds (distance) P-C4' energy: -41.272 flat angles C4'-P-C4' energy: -42.881 flat angles P-C4'-P energy: -24.312 tors. eta vs tors. theta energy: -48.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -548.199500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.199500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.199500 (E_RNA) where: Base-Base interactions energy: -347.074 where: short stacking energy: -167.251 Base-Backbone interact. energy: -0.149 local terms energy: -200.976682 where: bonds (distance) C4'-P energy: -40.522 bonds (distance) P-C4' energy: -36.967 flat angles C4'-P-C4' energy: -43.371 flat angles P-C4'-P energy: -29.634 tors. eta vs tors. theta energy: -50.483 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: 42 Temperature: 1.100000 Total energy: -551.693322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.693322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.693322 (E_RNA) where: Base-Base interactions energy: -361.444 where: short stacking energy: -166.240 Base-Backbone interact. energy: -0.106 local terms energy: -190.142897 where: bonds (distance) C4'-P energy: -36.397 bonds (distance) P-C4' energy: -31.350 flat angles C4'-P-C4' energy: -39.058 flat angles P-C4'-P energy: -32.190 tors. eta vs tors. theta energy: -51.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -460.181314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.181314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.181314 (E_RNA) where: Base-Base interactions energy: -292.042 where: short stacking energy: -136.563 Base-Backbone interact. energy: 0.783 local terms energy: -168.922765 where: bonds (distance) C4'-P energy: -41.743 bonds (distance) P-C4' energy: -34.006 flat angles C4'-P-C4' energy: -31.604 flat angles P-C4'-P energy: -21.390 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: 7, replica: 2 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -387.104421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.104421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.104421 (E_RNA) where: Base-Base interactions energy: -226.377 where: short stacking energy: -131.418 Base-Backbone interact. energy: 1.064 local terms energy: -161.790903 where: bonds (distance) C4'-P energy: -36.782 bonds (distance) P-C4' energy: -41.870 flat angles C4'-P-C4' energy: -40.271 flat angles P-C4'-P energy: -15.966 tors. eta vs tors. theta energy: -26.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -254.925296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.925296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.925296 (E_RNA) where: Base-Base interactions energy: -122.948 where: short stacking energy: -70.673 Base-Backbone interact. energy: 0.727 local terms energy: -132.704501 where: bonds (distance) C4'-P energy: -39.881 bonds (distance) P-C4' energy: -37.669 flat angles C4'-P-C4' energy: -27.918 flat angles P-C4'-P energy: -26.647 tors. eta vs tors. theta energy: -0.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -191.251885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.251885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.251885 (E_RNA) where: Base-Base interactions energy: -72.037 where: short stacking energy: -65.387 Base-Backbone interact. energy: -0.671 local terms energy: -118.544445 where: bonds (distance) C4'-P energy: -26.022 bonds (distance) P-C4' energy: -43.496 flat angles C4'-P-C4' energy: -32.460 flat angles P-C4'-P energy: -16.024 tors. eta vs tors. theta energy: -0.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -187.063854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.063854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.063854 (E_RNA) where: Base-Base interactions energy: -55.069 where: short stacking energy: -49.773 Base-Backbone interact. energy: -0.624 local terms energy: -131.370454 where: bonds (distance) C4'-P energy: -39.208 bonds (distance) P-C4' energy: -44.807 flat angles C4'-P-C4' energy: -22.576 flat angles P-C4'-P energy: -25.436 tors. eta vs tors. theta energy: 0.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -706.237892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.237892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.237892 (E_RNA) where: Base-Base interactions energy: -475.626 where: short stacking energy: -208.329 Base-Backbone interact. energy: -0.689 local terms energy: -229.923295 where: bonds (distance) C4'-P energy: -44.275 bonds (distance) P-C4' energy: -40.126 flat angles C4'-P-C4' energy: -48.552 flat angles P-C4'-P energy: -34.803 tors. eta vs tors. theta energy: -62.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -679.524480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.524480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.524480 (E_RNA) where: Base-Base interactions energy: -467.973 where: short stacking energy: -196.089 Base-Backbone interact. energy: -0.409 local terms energy: -211.142819 where: bonds (distance) C4'-P energy: -39.762 bonds (distance) P-C4' energy: -37.309 flat angles C4'-P-C4' energy: -46.709 flat angles P-C4'-P energy: -31.931 tors. eta vs tors. theta energy: -55.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -621.263147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.263147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.263147 (E_RNA) where: Base-Base interactions energy: -417.486 where: short stacking energy: -174.016 Base-Backbone interact. energy: -2.433 local terms energy: -201.344174 where: bonds (distance) C4'-P energy: -39.542 bonds (distance) P-C4' energy: -40.803 flat angles C4'-P-C4' energy: -46.008 flat angles P-C4'-P energy: -24.268 tors. eta vs tors. theta energy: -50.723 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: 8 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -578.881821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.881821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.881821 (E_RNA) where: Base-Base interactions energy: -377.422 where: short stacking energy: -175.591 Base-Backbone interact. energy: -1.058 local terms energy: -200.401613 where: bonds (distance) C4'-P energy: -40.605 bonds (distance) P-C4' energy: -37.753 flat angles C4'-P-C4' energy: -45.736 flat angles P-C4'-P energy: -26.833 tors. eta vs tors. theta energy: -49.474 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: 5, replica: 10 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -506.700691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.700691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.700691 (E_RNA) where: Base-Base interactions energy: -319.069 where: short stacking energy: -167.857 Base-Backbone interact. energy: -1.065 local terms energy: -186.566995 where: bonds (distance) C4'-P energy: -37.488 bonds (distance) P-C4' energy: -33.856 flat angles C4'-P-C4' energy: -45.314 flat angles P-C4'-P energy: -22.883 tors. eta vs tors. theta energy: -47.025 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: 43 Temperature: 1.150000 Total energy: -463.093437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.093437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.093437 (E_RNA) where: Base-Base interactions energy: -302.670 where: short stacking energy: -132.149 Base-Backbone interact. energy: -0.761 local terms energy: -159.662863 where: bonds (distance) C4'-P energy: -38.940 bonds (distance) P-C4' energy: -42.245 flat angles C4'-P-C4' energy: -35.021 flat angles P-C4'-P energy: -10.675 tors. eta vs tors. theta energy: -32.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -358.854413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.854413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.854413 (E_RNA) where: Base-Base interactions energy: -218.446 where: short stacking energy: -96.560 Base-Backbone interact. energy: -1.308 local terms energy: -139.101060 where: bonds (distance) C4'-P energy: -32.106 bonds (distance) P-C4' energy: -38.108 flat angles C4'-P-C4' energy: -33.516 flat angles P-C4'-P energy: -14.930 tors. eta vs tors. theta energy: -20.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -259.906753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.906753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.906753 (E_RNA) where: Base-Base interactions energy: -130.442 where: short stacking energy: -70.264 Base-Backbone interact. energy: -0.663 local terms energy: -128.801913 where: bonds (distance) C4'-P energy: -34.015 bonds (distance) P-C4' energy: -33.464 flat angles C4'-P-C4' energy: -33.608 flat angles P-C4'-P energy: -19.533 tors. eta vs tors. theta energy: -8.181 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: 7 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -202.056219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.056219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.056219 (E_RNA) where: Base-Base interactions energy: -76.534 where: short stacking energy: -68.638 Base-Backbone interact. energy: 0.479 local terms energy: -126.000591 where: bonds (distance) C4'-P energy: -35.379 bonds (distance) P-C4' energy: -38.577 flat angles C4'-P-C4' energy: -23.554 flat angles P-C4'-P energy: -28.120 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: 10, replica: 9 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -174.346334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.346334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.346334 (E_RNA) where: Base-Base interactions energy: -52.115 where: short stacking energy: -39.241 Base-Backbone interact. energy: -2.728 local terms energy: -119.503497 where: bonds (distance) C4'-P energy: -32.235 bonds (distance) P-C4' energy: -39.415 flat angles C4'-P-C4' energy: -40.442 flat angles P-C4'-P energy: -23.189 tors. eta vs tors. theta energy: 15.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -709.828224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.828224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.828224 (E_RNA) where: Base-Base interactions energy: -476.105 where: short stacking energy: -225.597 Base-Backbone interact. energy: -0.021 local terms energy: -233.702513 where: bonds (distance) C4'-P energy: -39.187 bonds (distance) P-C4' energy: -38.697 flat angles C4'-P-C4' energy: -47.599 flat angles P-C4'-P energy: -38.130 tors. eta vs tors. theta energy: -70.089 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: 5 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -668.259869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.259869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.259869 (E_RNA) where: Base-Base interactions energy: -453.993 where: short stacking energy: -200.000 Base-Backbone interact. energy: -0.159 local terms energy: -214.107419 where: bonds (distance) C4'-P energy: -38.142 bonds (distance) P-C4' energy: -42.784 flat angles C4'-P-C4' energy: -46.065 flat angles P-C4'-P energy: -30.000 tors. eta vs tors. theta energy: -57.116 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: 4 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -596.102827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.102827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.102827 (E_RNA) where: Base-Base interactions energy: -409.284 where: short stacking energy: -181.682 Base-Backbone interact. energy: -0.719 local terms energy: -186.100131 where: bonds (distance) C4'-P energy: -35.406 bonds (distance) P-C4' energy: -31.550 flat angles C4'-P-C4' energy: -36.946 flat angles P-C4'-P energy: -31.969 tors. eta vs tors. theta energy: -50.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -601.574326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.574326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.574326 (E_RNA) where: Base-Base interactions energy: -389.861 where: short stacking energy: -188.325 Base-Backbone interact. energy: 0.376 local terms energy: -212.088794 where: bonds (distance) C4'-P energy: -41.981 bonds (distance) P-C4' energy: -40.457 flat angles C4'-P-C4' energy: -41.259 flat angles P-C4'-P energy: -32.198 tors. eta vs tors. theta energy: -56.193 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: 3 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -476.762572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.762572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.762572 (E_RNA) where: Base-Base interactions energy: -306.328 where: short stacking energy: -143.691 Base-Backbone interact. energy: -0.577 local terms energy: -169.858209 where: bonds (distance) C4'-P energy: -31.841 bonds (distance) P-C4' energy: -32.472 flat angles C4'-P-C4' energy: -35.643 flat angles P-C4'-P energy: -27.521 tors. eta vs tors. theta energy: -42.381 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: 10 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -454.188900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.188900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.188900 (E_RNA) where: Base-Base interactions energy: -294.464 where: short stacking energy: -132.172 Base-Backbone interact. energy: -0.307 local terms energy: -159.418160 where: bonds (distance) C4'-P energy: -30.627 bonds (distance) P-C4' energy: -35.159 flat angles C4'-P-C4' energy: -35.161 flat angles P-C4'-P energy: -26.625 tors. eta vs tors. theta energy: -31.846 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: 7, replica: 2 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -363.972784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.972784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.972784 (E_RNA) where: Base-Base interactions energy: -200.838 where: short stacking energy: -104.853 Base-Backbone interact. energy: 0.380 local terms energy: -163.514453 where: bonds (distance) C4'-P energy: -40.687 bonds (distance) P-C4' energy: -39.668 flat angles C4'-P-C4' energy: -33.861 flat angles P-C4'-P energy: -27.690 tors. eta vs tors. theta energy: -21.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -229.269018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.269018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.269018 (E_RNA) where: Base-Base interactions energy: -90.826 where: short stacking energy: -65.866 Base-Backbone interact. energy: 0.410 local terms energy: -138.853260 where: bonds (distance) C4'-P energy: -36.375 bonds (distance) P-C4' energy: -41.429 flat angles C4'-P-C4' energy: -34.515 flat angles P-C4'-P energy: -27.553 tors. eta vs tors. theta energy: 1.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -180.254997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.254997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.254997 (E_RNA) where: Base-Base interactions energy: -47.702 where: short stacking energy: -46.872 Base-Backbone interact. energy: -0.372 local terms energy: -132.180383 where: bonds (distance) C4'-P energy: -37.583 bonds (distance) P-C4' energy: -37.447 flat angles C4'-P-C4' energy: -38.642 flat angles P-C4'-P energy: -24.370 tors. eta vs tors. theta energy: 5.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -184.708058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.708058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.708058 (E_RNA) where: Base-Base interactions energy: -70.590 where: short stacking energy: -61.537 Base-Backbone interact. energy: -1.431 local terms energy: -112.686887 where: bonds (distance) C4'-P energy: -34.682 bonds (distance) P-C4' energy: -31.512 flat angles C4'-P-C4' energy: -26.352 flat angles P-C4'-P energy: -16.305 tors. eta vs tors. theta energy: -3.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -696.881832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.881832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.881832 (E_RNA) where: Base-Base interactions energy: -470.717 where: short stacking energy: -199.316 Base-Backbone interact. energy: -0.708 local terms energy: -225.456854 where: bonds (distance) C4'-P energy: -45.750 bonds (distance) P-C4' energy: -44.765 flat angles C4'-P-C4' energy: -41.709 flat angles P-C4'-P energy: -33.796 tors. eta vs tors. theta energy: -59.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -683.631209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.631209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.631209 (E_RNA) where: Base-Base interactions energy: -468.346 where: short stacking energy: -197.677 Base-Backbone interact. energy: -0.477 local terms energy: -214.808294 where: bonds (distance) C4'-P energy: -36.281 bonds (distance) P-C4' energy: -43.233 flat angles C4'-P-C4' energy: -45.959 flat angles P-C4'-P energy: -31.348 tors. eta vs tors. theta energy: -57.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -581.224809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.224809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.224809 (E_RNA) where: Base-Base interactions energy: -392.896 where: short stacking energy: -185.394 Base-Backbone interact. energy: -0.733 local terms energy: -187.595877 where: bonds (distance) C4'-P energy: -37.627 bonds (distance) P-C4' energy: -35.222 flat angles C4'-P-C4' energy: -43.840 flat angles P-C4'-P energy: -21.643 tors. eta vs tors. theta energy: -49.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -614.376709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.376709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.376709 (E_RNA) where: Base-Base interactions energy: -400.567 where: short stacking energy: -195.918 Base-Backbone interact. energy: -0.524 local terms energy: -213.284763 where: bonds (distance) C4'-P energy: -37.029 bonds (distance) P-C4' energy: -42.022 flat angles C4'-P-C4' energy: -43.336 flat angles P-C4'-P energy: -32.431 tors. eta vs tors. theta energy: -58.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -464.545896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.545896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.545896 (E_RNA) where: Base-Base interactions energy: -298.583 where: short stacking energy: -125.430 Base-Backbone interact. energy: 0.754 local terms energy: -166.716023 where: bonds (distance) C4'-P energy: -32.407 bonds (distance) P-C4' energy: -37.725 flat angles C4'-P-C4' energy: -41.942 flat angles P-C4'-P energy: -24.086 tors. eta vs tors. theta energy: -30.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -505.821958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.821958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.821958 (E_RNA) where: Base-Base interactions energy: -302.329 where: short stacking energy: -152.828 Base-Backbone interact. energy: -0.136 local terms energy: -203.357307 where: bonds (distance) C4'-P energy: -42.275 bonds (distance) P-C4' energy: -41.654 flat angles C4'-P-C4' energy: -42.596 flat angles P-C4'-P energy: -30.391 tors. eta vs tors. theta energy: -46.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -326.305040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.305040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.305040 (E_RNA) where: Base-Base interactions energy: -185.429 where: short stacking energy: -104.002 Base-Backbone interact. energy: -0.009 local terms energy: -140.866508 where: bonds (distance) C4'-P energy: -28.971 bonds (distance) P-C4' energy: -40.880 flat angles C4'-P-C4' energy: -28.153 flat angles P-C4'-P energy: -25.535 tors. eta vs tors. theta energy: -17.327 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: 45 Temperature: 1.250000 Total energy: -203.004794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.004794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.004794 (E_RNA) where: Base-Base interactions energy: -82.456 where: short stacking energy: -62.241 Base-Backbone interact. energy: 0.151 local terms energy: -120.699029 where: bonds (distance) C4'-P energy: -33.176 bonds (distance) P-C4' energy: -30.150 flat angles C4'-P-C4' energy: -27.244 flat angles P-C4'-P energy: -18.778 tors. eta vs tors. theta energy: -11.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -199.403925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.403925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.403925 (E_RNA) where: Base-Base interactions energy: -65.757 where: short stacking energy: -63.719 Base-Backbone interact. energy: -0.055 local terms energy: -133.592410 where: bonds (distance) C4'-P energy: -37.490 bonds (distance) P-C4' energy: -36.709 flat angles C4'-P-C4' energy: -28.909 flat angles P-C4'-P energy: -24.880 tors. eta vs tors. theta energy: -5.604 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: 10, replica: 9 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -181.186805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.186805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.186805 (E_RNA) where: Base-Base interactions energy: -78.864 where: short stacking energy: -61.380 Base-Backbone interact. energy: 3.890 local terms energy: -106.211950 where: bonds (distance) C4'-P energy: -37.584 bonds (distance) P-C4' energy: -32.778 flat angles C4'-P-C4' energy: -31.098 flat angles P-C4'-P energy: -5.321 tors. eta vs tors. theta energy: 0.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -695.919696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.919696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.919696 (E_RNA) where: Base-Base interactions energy: -489.210 where: short stacking energy: -190.660 Base-Backbone interact. energy: 0.077 local terms energy: -206.787228 where: bonds (distance) C4'-P energy: -42.287 bonds (distance) P-C4' energy: -35.330 flat angles C4'-P-C4' energy: -49.874 flat angles P-C4'-P energy: -28.700 tors. eta vs tors. theta energy: -50.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -694.531200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.531200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.531200 (E_RNA) where: Base-Base interactions energy: -468.574 where: short stacking energy: -195.874 Base-Backbone interact. energy: 2.971 local terms energy: -228.928122 where: bonds (distance) C4'-P energy: -42.766 bonds (distance) P-C4' energy: -44.840 flat angles C4'-P-C4' energy: -46.412 flat angles P-C4'-P energy: -36.021 tors. eta vs tors. theta energy: -58.889 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: 8 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -631.385045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.385045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.385045 (E_RNA) where: Base-Base interactions energy: -422.912 where: short stacking energy: -201.392 Base-Backbone interact. energy: -0.018 local terms energy: -208.454501 where: bonds (distance) C4'-P energy: -40.743 bonds (distance) P-C4' energy: -42.785 flat angles C4'-P-C4' energy: -40.253 flat angles P-C4'-P energy: -22.398 tors. eta vs tors. theta energy: -62.276 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: 4 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -569.253331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.253331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.253331 (E_RNA) where: Base-Base interactions energy: -354.200 where: short stacking energy: -175.802 Base-Backbone interact. energy: 2.214 local terms energy: -217.267343 where: bonds (distance) C4'-P energy: -42.321 bonds (distance) P-C4' energy: -40.243 flat angles C4'-P-C4' energy: -48.383 flat angles P-C4'-P energy: -29.878 tors. eta vs tors. theta energy: -56.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -487.305184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.305184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.305184 (E_RNA) where: Base-Base interactions energy: -307.172 where: short stacking energy: -160.202 Base-Backbone interact. energy: -1.134 local terms energy: -178.999041 where: bonds (distance) C4'-P energy: -38.060 bonds (distance) P-C4' energy: -40.261 flat angles C4'-P-C4' energy: -31.386 flat angles P-C4'-P energy: -26.073 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: 6, replica: 3 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -444.311728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.311728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.311728 (E_RNA) where: Base-Base interactions energy: -277.288 where: short stacking energy: -128.278 Base-Backbone interact. energy: -0.137 local terms energy: -166.886260 where: bonds (distance) C4'-P energy: -34.121 bonds (distance) P-C4' energy: -38.657 flat angles C4'-P-C4' energy: -35.770 flat angles P-C4'-P energy: -25.717 tors. eta vs tors. theta energy: -32.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -367.662505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.662505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.662505 (E_RNA) where: Base-Base interactions energy: -211.185 where: short stacking energy: -107.063 Base-Backbone interact. energy: 0.291 local terms energy: -156.768877 where: bonds (distance) C4'-P energy: -41.603 bonds (distance) P-C4' energy: -43.766 flat angles C4'-P-C4' energy: -24.804 flat angles P-C4'-P energy: -23.150 tors. eta vs tors. theta energy: -23.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -210.086900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.086900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.086900 (E_RNA) where: Base-Base interactions energy: -88.057 where: short stacking energy: -48.887 Base-Backbone interact. energy: 2.526 local terms energy: -124.556388 where: bonds (distance) C4'-P energy: -37.506 bonds (distance) P-C4' energy: -43.892 flat angles C4'-P-C4' energy: -31.760 flat angles P-C4'-P energy: -19.253 tors. eta vs tors. theta energy: 7.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -225.759084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.759084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.759084 (E_RNA) where: Base-Base interactions energy: -101.001 where: short stacking energy: -68.848 Base-Backbone interact. energy: 0.754 local terms energy: -125.511827 where: bonds (distance) C4'-P energy: -29.024 bonds (distance) P-C4' energy: -42.124 flat angles C4'-P-C4' energy: -35.332 flat angles P-C4'-P energy: -16.742 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: 6 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -189.960872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.960872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.960872 (E_RNA) where: Base-Base interactions energy: -69.163 where: short stacking energy: -56.435 Base-Backbone interact. energy: -1.330 local terms energy: -119.467329 where: bonds (distance) C4'-P energy: -36.471 bonds (distance) P-C4' energy: -30.747 flat angles C4'-P-C4' energy: -23.579 flat angles P-C4'-P energy: -21.508 tors. eta vs tors. theta energy: -7.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -703.525571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.525571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.525571 (E_RNA) where: Base-Base interactions energy: -490.342 where: short stacking energy: -201.920 Base-Backbone interact. energy: -0.485 local terms energy: -212.698444 where: bonds (distance) C4'-P energy: -39.647 bonds (distance) P-C4' energy: -43.270 flat angles C4'-P-C4' energy: -40.633 flat angles P-C4'-P energy: -32.379 tors. eta vs tors. theta energy: -56.770 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: 1 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -688.796276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.796276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.796276 (E_RNA) where: Base-Base interactions energy: -453.128 where: short stacking energy: -206.254 Base-Backbone interact. energy: -0.840 local terms energy: -234.828189 where: bonds (distance) C4'-P energy: -42.262 bonds (distance) P-C4' energy: -42.770 flat angles C4'-P-C4' energy: -47.162 flat angles P-C4'-P energy: -38.179 tors. eta vs tors. theta energy: -64.455 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: 47 Temperature: 1.000000 Total energy: -649.632384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.632384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.632384 (E_RNA) where: Base-Base interactions energy: -427.391 where: short stacking energy: -211.237 Base-Backbone interact. energy: -0.594 local terms energy: -221.647089 where: bonds (distance) C4'-P energy: -42.564 bonds (distance) P-C4' energy: -39.604 flat angles C4'-P-C4' energy: -46.683 flat angles P-C4'-P energy: -28.718 tors. eta vs tors. theta energy: -64.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -500.560319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.560319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.560319 (E_RNA) where: Base-Base interactions energy: -316.801 where: short stacking energy: -169.239 Base-Backbone interact. energy: -0.205 local terms energy: -183.554059 where: bonds (distance) C4'-P energy: -31.274 bonds (distance) P-C4' energy: -34.163 flat angles C4'-P-C4' energy: -41.416 flat angles P-C4'-P energy: -27.849 tors. eta vs tors. theta energy: -48.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -508.608979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.608979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.608979 (E_RNA) where: Base-Base interactions energy: -311.647 where: short stacking energy: -159.855 Base-Backbone interact. energy: -0.340 local terms energy: -196.621816 where: bonds (distance) C4'-P energy: -32.810 bonds (distance) P-C4' energy: -45.575 flat angles C4'-P-C4' energy: -47.700 flat angles P-C4'-P energy: -30.729 tors. eta vs tors. theta energy: -39.808 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: 3 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -464.109717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.109717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.109717 (E_RNA) where: Base-Base interactions energy: -285.669 where: short stacking energy: -140.576 Base-Backbone interact. energy: -0.305 local terms energy: -178.135138 where: bonds (distance) C4'-P energy: -39.893 bonds (distance) P-C4' energy: -40.330 flat angles C4'-P-C4' energy: -36.580 flat angles P-C4'-P energy: -24.051 tors. eta vs tors. theta energy: -37.281 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: 2 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -396.505749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.505749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.505749 (E_RNA) where: Base-Base interactions energy: -235.398 where: short stacking energy: -133.088 Base-Backbone interact. energy: -0.318 local terms energy: -160.789636 where: bonds (distance) C4'-P energy: -35.602 bonds (distance) P-C4' energy: -37.829 flat angles C4'-P-C4' energy: -34.637 flat angles P-C4'-P energy: -15.723 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: 8, replica: 9 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -255.261795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.261795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.261795 (E_RNA) where: Base-Base interactions energy: -111.337 where: short stacking energy: -78.482 Base-Backbone interact. energy: -2.364 local terms energy: -141.561289 where: bonds (distance) C4'-P energy: -29.416 bonds (distance) P-C4' energy: -39.111 flat angles C4'-P-C4' energy: -35.112 flat angles P-C4'-P energy: -26.078 tors. eta vs tors. theta energy: -11.845 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: 7 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -181.524274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.524274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.524274 (E_RNA) where: Base-Base interactions energy: -74.525 where: short stacking energy: -59.337 Base-Backbone interact. energy: 1.692 local terms energy: -108.690900 where: bonds (distance) C4'-P energy: -31.009 bonds (distance) P-C4' energy: -33.065 flat angles C4'-P-C4' energy: -29.291 flat angles P-C4'-P energy: -21.569 tors. eta vs tors. theta energy: 6.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -185.190558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.190558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.190558 (E_RNA) where: Base-Base interactions energy: -58.810 where: short stacking energy: -54.324 Base-Backbone interact. energy: 0.860 local terms energy: -127.240137 where: bonds (distance) C4'-P energy: -34.765 bonds (distance) P-C4' energy: -40.111 flat angles C4'-P-C4' energy: -35.448 flat angles P-C4'-P energy: -19.598 tors. eta vs tors. theta energy: 2.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -705.703017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.703017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.703017 (E_RNA) where: Base-Base interactions energy: -497.631 where: short stacking energy: -190.677 Base-Backbone interact. energy: 0.011 local terms energy: -208.083063 where: bonds (distance) C4'-P energy: -34.004 bonds (distance) P-C4' energy: -39.870 flat angles C4'-P-C4' energy: -42.466 flat angles P-C4'-P energy: -29.938 tors. eta vs tors. theta energy: -61.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -682.153129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.153129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.153129 (E_RNA) where: Base-Base interactions energy: -466.620 where: short stacking energy: -196.735 Base-Backbone interact. energy: -0.828 local terms energy: -214.705016 where: bonds (distance) C4'-P energy: -42.344 bonds (distance) P-C4' energy: -44.680 flat angles C4'-P-C4' energy: -43.679 flat angles P-C4'-P energy: -25.189 tors. eta vs tors. theta energy: -58.813 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: 3, replica: 8 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -628.062322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.062322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.062322 (E_RNA) where: Base-Base interactions energy: -431.536 where: short stacking energy: -206.310 Base-Backbone interact. energy: -0.297 local terms energy: -196.229110 where: bonds (distance) C4'-P energy: -28.793 bonds (distance) P-C4' energy: -40.985 flat angles C4'-P-C4' energy: -40.434 flat angles P-C4'-P energy: -27.107 tors. eta vs tors. theta energy: -58.910 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: 10 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -517.415565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.415565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.415565 (E_RNA) where: Base-Base interactions energy: -305.348 where: short stacking energy: -161.199 Base-Backbone interact. energy: -0.899 local terms energy: -211.169411 where: bonds (distance) C4'-P energy: -41.547 bonds (distance) P-C4' energy: -44.472 flat angles C4'-P-C4' energy: -43.953 flat angles P-C4'-P energy: -28.371 tors. eta vs tors. theta energy: -52.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -533.151632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.151632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.151632 (E_RNA) where: Base-Base interactions energy: -351.108 where: short stacking energy: -161.180 Base-Backbone interact. energy: -2.269 local terms energy: -179.774994 where: bonds (distance) C4'-P energy: -32.637 bonds (distance) P-C4' energy: -35.418 flat angles C4'-P-C4' energy: -42.623 flat angles P-C4'-P energy: -28.162 tors. eta vs tors. theta energy: -40.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -454.130945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.130945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.130945 (E_RNA) where: Base-Base interactions energy: -299.509 where: short stacking energy: -137.492 Base-Backbone interact. energy: -0.555 local terms energy: -154.067296 where: bonds (distance) C4'-P energy: -43.010 bonds (distance) P-C4' energy: -30.850 flat angles C4'-P-C4' energy: -27.232 flat angles P-C4'-P energy: -25.557 tors. eta vs tors. theta energy: -27.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -383.233398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.233398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.233398 (E_RNA) where: Base-Base interactions energy: -237.780 where: short stacking energy: -115.605 Base-Backbone interact. energy: -0.437 local terms energy: -145.016173 where: bonds (distance) C4'-P energy: -33.240 bonds (distance) P-C4' energy: -37.888 flat angles C4'-P-C4' energy: -32.773 flat angles P-C4'-P energy: -15.653 tors. eta vs tors. theta energy: -25.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -317.207100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.207100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.207100 (E_RNA) where: Base-Base interactions energy: -181.309 where: short stacking energy: -104.115 Base-Backbone interact. energy: -1.389 local terms energy: -134.508925 where: bonds (distance) C4'-P energy: -31.603 bonds (distance) P-C4' energy: -40.498 flat angles C4'-P-C4' energy: -30.354 flat angles P-C4'-P energy: -17.442 tors. eta vs tors. theta energy: -14.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -225.795089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.795089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.795089 (E_RNA) where: Base-Base interactions energy: -100.466 where: short stacking energy: -64.940 Base-Backbone interact. energy: -0.535 local terms energy: -124.794307 where: bonds (distance) C4'-P energy: -33.393 bonds (distance) P-C4' energy: -36.143 flat angles C4'-P-C4' energy: -27.714 flat angles P-C4'-P energy: -18.546 tors. eta vs tors. theta energy: -8.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -198.705625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.705625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.705625 (E_RNA) where: Base-Base interactions energy: -77.617 where: short stacking energy: -68.493 Base-Backbone interact. energy: -0.335 local terms energy: -120.754310 where: bonds (distance) C4'-P energy: -31.461 bonds (distance) P-C4' energy: -36.758 flat angles C4'-P-C4' energy: -32.819 flat angles P-C4'-P energy: -12.062 tors. eta vs tors. theta energy: -7.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -713.407469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.407469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.407469 (E_RNA) where: Base-Base interactions energy: -493.643 where: short stacking energy: -175.779 Base-Backbone interact. energy: -1.307 local terms energy: -218.457916 where: bonds (distance) C4'-P energy: -37.797 bonds (distance) P-C4' energy: -45.444 flat angles C4'-P-C4' energy: -47.863 flat angles P-C4'-P energy: -35.242 tors. eta vs tors. theta energy: -52.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -674.992275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.992275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.992275 (E_RNA) where: Base-Base interactions energy: -459.478 where: short stacking energy: -199.549 Base-Backbone interact. energy: 1.222 local terms energy: -216.736294 where: bonds (distance) C4'-P energy: -41.425 bonds (distance) P-C4' energy: -42.576 flat angles C4'-P-C4' energy: -49.064 flat angles P-C4'-P energy: -28.439 tors. eta vs tors. theta energy: -55.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -635.541436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.541436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.541436 (E_RNA) where: Base-Base interactions energy: -421.853 where: short stacking energy: -193.453 Base-Backbone interact. energy: -0.299 local terms energy: -213.389505 where: bonds (distance) C4'-P energy: -41.761 bonds (distance) P-C4' energy: -45.293 flat angles C4'-P-C4' energy: -42.054 flat angles P-C4'-P energy: -23.217 tors. eta vs tors. theta energy: -61.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -538.005562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.005562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.005562 (E_RNA) where: Base-Base interactions energy: -349.454 where: short stacking energy: -161.593 Base-Backbone interact. energy: -0.956 local terms energy: -187.595506 where: bonds (distance) C4'-P energy: -34.364 bonds (distance) P-C4' energy: -39.383 flat angles C4'-P-C4' energy: -34.520 flat angles P-C4'-P energy: -34.500 tors. eta vs tors. theta energy: -44.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -489.101606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.101606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.101606 (E_RNA) where: Base-Base interactions energy: -324.509 where: short stacking energy: -148.493 Base-Backbone interact. energy: -0.814 local terms energy: -163.779235 where: bonds (distance) C4'-P energy: -37.722 bonds (distance) P-C4' energy: -23.697 flat angles C4'-P-C4' energy: -42.693 flat angles P-C4'-P energy: -25.215 tors. eta vs tors. theta energy: -34.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -424.373951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.373951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.373951 (E_RNA) where: Base-Base interactions energy: -272.292 where: short stacking energy: -141.442 Base-Backbone interact. energy: 1.131 local terms energy: -153.212534 where: bonds (distance) C4'-P energy: -38.619 bonds (distance) P-C4' energy: -38.584 flat angles C4'-P-C4' energy: -32.525 flat angles P-C4'-P energy: -15.752 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: 7, replica: 2 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -432.507193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.507193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.507193 (E_RNA) where: Base-Base interactions energy: -278.881 where: short stacking energy: -130.377 Base-Backbone interact. energy: 0.273 local terms energy: -153.898836 where: bonds (distance) C4'-P energy: -32.019 bonds (distance) P-C4' energy: -37.246 flat angles C4'-P-C4' energy: -37.825 flat angles P-C4'-P energy: -22.077 tors. eta vs tors. theta energy: -24.731 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: 6 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -253.956923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.956923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.956923 (E_RNA) where: Base-Base interactions energy: -113.714 where: short stacking energy: -84.769 Base-Backbone interact. energy: 0.815 local terms energy: -141.058230 where: bonds (distance) C4'-P energy: -22.480 bonds (distance) P-C4' energy: -41.882 flat angles C4'-P-C4' energy: -36.950 flat angles P-C4'-P energy: -20.745 tors. eta vs tors. theta energy: -19.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -250.773363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.773363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.773363 (E_RNA) where: Base-Base interactions energy: -134.763 where: short stacking energy: -81.846 Base-Backbone interact. energy: -0.564 local terms energy: -115.446768 where: bonds (distance) C4'-P energy: -32.945 bonds (distance) P-C4' energy: -33.365 flat angles C4'-P-C4' energy: -26.308 flat angles P-C4'-P energy: -20.230 tors. eta vs tors. theta energy: -2.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -180.672926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.672926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.672926 (E_RNA) where: Base-Base interactions energy: -69.213 where: short stacking energy: -52.354 Base-Backbone interact. energy: 0.034 local terms energy: -111.493930 where: bonds (distance) C4'-P energy: -35.919 bonds (distance) P-C4' energy: -34.220 flat angles C4'-P-C4' energy: -35.124 flat angles P-C4'-P energy: -20.595 tors. eta vs tors. theta energy: 14.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -696.546834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.546834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.546834 (E_RNA) where: Base-Base interactions energy: -480.091 where: short stacking energy: -194.190 Base-Backbone interact. energy: -0.847 local terms energy: -215.609113 where: bonds (distance) C4'-P energy: -40.889 bonds (distance) P-C4' energy: -37.195 flat angles C4'-P-C4' energy: -44.489 flat angles P-C4'-P energy: -37.618 tors. eta vs tors. theta energy: -55.417 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: 2, replica: 1 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -683.246548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.246548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.246548 (E_RNA) where: Base-Base interactions energy: -468.868 where: short stacking energy: -213.958 Base-Backbone interact. energy: -0.177 local terms energy: -214.201729 where: bonds (distance) C4'-P energy: -40.967 bonds (distance) P-C4' energy: -32.759 flat angles C4'-P-C4' energy: -46.340 flat angles P-C4'-P energy: -28.920 tors. eta vs tors. theta energy: -65.216 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: 8 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -611.598726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.598726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.598726 (E_RNA) where: Base-Base interactions energy: -416.913 where: short stacking energy: -182.255 Base-Backbone interact. energy: 1.407 local terms energy: -196.092922 where: bonds (distance) C4'-P energy: -30.111 bonds (distance) P-C4' energy: -38.901 flat angles C4'-P-C4' energy: -46.707 flat angles P-C4'-P energy: -22.978 tors. eta vs tors. theta energy: -57.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -567.093203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.093203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.093203 (E_RNA) where: Base-Base interactions energy: -356.416 where: short stacking energy: -176.148 Base-Backbone interact. energy: -1.534 local terms energy: -209.143735 where: bonds (distance) C4'-P energy: -42.569 bonds (distance) P-C4' energy: -39.864 flat angles C4'-P-C4' energy: -42.330 flat angles P-C4'-P energy: -31.306 tors. eta vs tors. theta energy: -53.074 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: 10 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -519.005259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.005259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.005259 (E_RNA) where: Base-Base interactions energy: -327.904 where: short stacking energy: -149.101 Base-Backbone interact. energy: -0.371 local terms energy: -190.730149 where: bonds (distance) C4'-P energy: -38.147 bonds (distance) P-C4' energy: -43.211 flat angles C4'-P-C4' energy: -39.282 flat angles P-C4'-P energy: -29.066 tors. eta vs tors. theta energy: -41.025 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: 50 Temperature: 1.150000 Total energy: -431.344920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.344920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.344920 (E_RNA) where: Base-Base interactions energy: -274.252 where: short stacking energy: -137.905 Base-Backbone interact. energy: -2.953 local terms energy: -154.139895 where: bonds (distance) C4'-P energy: -32.182 bonds (distance) P-C4' energy: -38.952 flat angles C4'-P-C4' energy: -35.446 flat angles P-C4'-P energy: -14.174 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: 7, replica: 2 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -441.139339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.139339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.139339 (E_RNA) where: Base-Base interactions energy: -248.020 where: short stacking energy: -134.548 Base-Backbone interact. energy: -0.390 local terms energy: -192.728864 where: bonds (distance) C4'-P energy: -35.601 bonds (distance) P-C4' energy: -35.736 flat angles C4'-P-C4' energy: -43.082 flat angles P-C4'-P energy: -32.163 tors. eta vs tors. theta energy: -46.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -244.472056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.472056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.472056 (E_RNA) where: Base-Base interactions energy: -116.301 where: short stacking energy: -77.213 Base-Backbone interact. energy: -0.328 local terms energy: -127.843388 where: bonds (distance) C4'-P energy: -43.988 bonds (distance) P-C4' energy: -40.166 flat angles C4'-P-C4' energy: -32.240 flat angles P-C4'-P energy: -10.937 tors. eta vs tors. theta energy: -0.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -193.428252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.428252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.428252 (E_RNA) where: Base-Base interactions energy: -60.029 where: short stacking energy: -53.993 Base-Backbone interact. energy: -0.799 local terms energy: -132.600012 where: bonds (distance) C4'-P energy: -35.708 bonds (distance) P-C4' energy: -28.065 flat angles C4'-P-C4' energy: -42.771 flat angles P-C4'-P energy: -20.996 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: 10, replica: 9 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -188.858203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.858203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.858203 (E_RNA) where: Base-Base interactions energy: -67.768 where: short stacking energy: -56.363 Base-Backbone interact. energy: 0.683 local terms energy: -121.772482 where: bonds (distance) C4'-P energy: -26.186 bonds (distance) P-C4' energy: -44.829 flat angles C4'-P-C4' energy: -20.873 flat angles P-C4'-P energy: -23.131 tors. eta vs tors. theta energy: -6.754 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: 1, replica: 5 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -710.978432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.978432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.978432 (E_RNA) where: Base-Base interactions energy: -492.361 where: short stacking energy: -201.526 Base-Backbone interact. energy: -1.033 local terms energy: -217.584352 where: bonds (distance) C4'-P energy: -36.734 bonds (distance) P-C4' energy: -39.394 flat angles C4'-P-C4' energy: -48.279 flat angles P-C4'-P energy: -31.846 tors. eta vs tors. theta energy: -61.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -675.990552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.990552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.990552 (E_RNA) where: Base-Base interactions energy: -446.382 where: short stacking energy: -204.630 Base-Backbone interact. energy: -0.876 local terms energy: -228.732371 where: bonds (distance) C4'-P energy: -45.233 bonds (distance) P-C4' energy: -48.140 flat angles C4'-P-C4' energy: -43.110 flat angles P-C4'-P energy: -34.187 tors. eta vs tors. theta energy: -58.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -596.753954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.753954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.753954 (E_RNA) where: Base-Base interactions energy: -401.349 where: short stacking energy: -197.922 Base-Backbone interact. energy: -0.424 local terms energy: -194.980497 where: bonds (distance) C4'-P energy: -34.683 bonds (distance) P-C4' energy: -33.658 flat angles C4'-P-C4' energy: -42.109 flat angles P-C4'-P energy: -28.775 tors. eta vs tors. theta energy: -55.755 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: 4 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -526.035773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.035773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.035773 (E_RNA) where: Base-Base interactions energy: -347.408 where: short stacking energy: -163.036 Base-Backbone interact. energy: -1.913 local terms energy: -176.714726 where: bonds (distance) C4'-P energy: -38.242 bonds (distance) P-C4' energy: -32.322 flat angles C4'-P-C4' energy: -42.545 flat angles P-C4'-P energy: -25.061 tors. eta vs tors. theta energy: -38.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -525.957336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.957336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.957336 (E_RNA) where: Base-Base interactions energy: -328.328 where: short stacking energy: -159.230 Base-Backbone interact. energy: 0.123 local terms energy: -197.751730 where: bonds (distance) C4'-P energy: -37.422 bonds (distance) P-C4' energy: -37.962 flat angles C4'-P-C4' energy: -48.380 flat angles P-C4'-P energy: -27.668 tors. eta vs tors. theta energy: -46.320 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: 2 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -384.680754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.680754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.680754 (E_RNA) where: Base-Base interactions energy: -224.720 where: short stacking energy: -118.152 Base-Backbone interact. energy: -0.296 local terms energy: -159.665406 where: bonds (distance) C4'-P energy: -41.697 bonds (distance) P-C4' energy: -31.711 flat angles C4'-P-C4' energy: -36.990 flat angles P-C4'-P energy: -25.642 tors. eta vs tors. theta energy: -23.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -399.600369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.600369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.600369 (E_RNA) where: Base-Base interactions energy: -237.912 where: short stacking energy: -104.812 Base-Backbone interact. energy: -0.818 local terms energy: -160.870456 where: bonds (distance) C4'-P energy: -38.286 bonds (distance) P-C4' energy: -33.694 flat angles C4'-P-C4' energy: -29.852 flat angles P-C4'-P energy: -28.060 tors. eta vs tors. theta energy: -30.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -208.702083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.702083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.702083 (E_RNA) where: Base-Base interactions energy: -77.231 where: short stacking energy: -70.155 Base-Backbone interact. energy: -1.342 local terms energy: -130.128977 where: bonds (distance) C4'-P energy: -32.850 bonds (distance) P-C4' energy: -44.456 flat angles C4'-P-C4' energy: -32.532 flat angles P-C4'-P energy: -19.937 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: 9, replica: 7 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -192.099625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.099625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.099625 (E_RNA) where: Base-Base interactions energy: -65.187 where: short stacking energy: -59.534 Base-Backbone interact. energy: -0.584 local terms energy: -126.328056 where: bonds (distance) C4'-P energy: -33.137 bonds (distance) P-C4' energy: -43.910 flat angles C4'-P-C4' energy: -27.163 flat angles P-C4'-P energy: -19.617 tors. eta vs tors. theta energy: -2.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -185.957214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.957214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.957214 (E_RNA) where: Base-Base interactions energy: -75.407 where: short stacking energy: -68.540 Base-Backbone interact. energy: 1.570 local terms energy: -112.119716 where: bonds (distance) C4'-P energy: -32.006 bonds (distance) P-C4' energy: -27.919 flat angles C4'-P-C4' energy: -31.290 flat angles P-C4'-P energy: -17.082 tors. eta vs tors. theta energy: -3.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -727.624014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.624014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.624014 (E_RNA) where: Base-Base interactions energy: -506.706 where: short stacking energy: -207.854 Base-Backbone interact. energy: -0.588 local terms energy: -220.329840 where: bonds (distance) C4'-P energy: -35.597 bonds (distance) P-C4' energy: -36.973 flat angles C4'-P-C4' energy: -49.450 flat angles P-C4'-P energy: -31.634 tors. eta vs tors. theta energy: -66.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -684.768192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.768192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.768192 (E_RNA) where: Base-Base interactions energy: -463.916 where: short stacking energy: -203.088 Base-Backbone interact. energy: -0.128 local terms energy: -220.724734 where: bonds (distance) C4'-P energy: -40.599 bonds (distance) P-C4' energy: -41.026 flat angles C4'-P-C4' energy: -46.575 flat angles P-C4'-P energy: -32.153 tors. eta vs tors. theta energy: -60.372 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: 8 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -615.634890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.634890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.634890 (E_RNA) where: Base-Base interactions energy: -405.941 where: short stacking energy: -191.322 Base-Backbone interact. energy: 0.928 local terms energy: -210.622675 where: bonds (distance) C4'-P energy: -41.203 bonds (distance) P-C4' energy: -31.878 flat angles C4'-P-C4' energy: -44.394 flat angles P-C4'-P energy: -31.955 tors. eta vs tors. theta energy: -61.193 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: 4 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -536.364296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.364296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.364296 (E_RNA) where: Base-Base interactions energy: -344.609 where: short stacking energy: -158.898 Base-Backbone interact. energy: -0.904 local terms energy: -190.851213 where: bonds (distance) C4'-P energy: -41.171 bonds (distance) P-C4' energy: -43.161 flat angles C4'-P-C4' energy: -32.304 flat angles P-C4'-P energy: -25.182 tors. eta vs tors. theta energy: -49.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -490.560665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.560665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.560665 (E_RNA) where: Base-Base interactions energy: -315.556 where: short stacking energy: -155.966 Base-Backbone interact. energy: -0.339 local terms energy: -174.665265 where: bonds (distance) C4'-P energy: -26.110 bonds (distance) P-C4' energy: -36.506 flat angles C4'-P-C4' energy: -36.662 flat angles P-C4'-P energy: -30.740 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: 6, replica: 2 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -419.405021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.405021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.405021 (E_RNA) where: Base-Base interactions energy: -231.736 where: short stacking energy: -133.386 Base-Backbone interact. energy: -1.187 local terms energy: -186.482091 where: bonds (distance) C4'-P energy: -38.848 bonds (distance) P-C4' energy: -41.832 flat angles C4'-P-C4' energy: -39.520 flat angles P-C4'-P energy: -24.642 tors. eta vs tors. theta energy: -41.641 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: 3 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -371.285673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.285673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.285673 (E_RNA) where: Base-Base interactions energy: -207.930 where: short stacking energy: -105.618 Base-Backbone interact. energy: -0.290 local terms energy: -163.066520 where: bonds (distance) C4'-P energy: -26.714 bonds (distance) P-C4' energy: -44.637 flat angles C4'-P-C4' energy: -33.460 flat angles P-C4'-P energy: -33.631 tors. eta vs tors. theta energy: -24.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -208.024810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.024810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.024810 (E_RNA) where: Base-Base interactions energy: -83.365 where: short stacking energy: -46.856 Base-Backbone interact. energy: -1.285 local terms energy: -123.374318 where: bonds (distance) C4'-P energy: -39.895 bonds (distance) P-C4' energy: -38.948 flat angles C4'-P-C4' energy: -34.589 flat angles P-C4'-P energy: -13.683 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: 9 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -206.829081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.829081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.829081 (E_RNA) where: Base-Base interactions energy: -66.158 where: short stacking energy: -61.324 Base-Backbone interact. energy: -0.276 local terms energy: -140.394655 where: bonds (distance) C4'-P energy: -35.855 bonds (distance) P-C4' energy: -35.444 flat angles C4'-P-C4' energy: -33.780 flat angles P-C4'-P energy: -26.823 tors. eta vs tors. theta energy: -8.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -233.328823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.328823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.328823 (E_RNA) where: Base-Base interactions energy: -101.011 where: short stacking energy: -41.754 Base-Backbone interact. energy: 0.094 local terms energy: -132.411803 where: bonds (distance) C4'-P energy: -37.239 bonds (distance) P-C4' energy: -43.694 flat angles C4'-P-C4' energy: -36.743 flat angles P-C4'-P energy: -15.237 tors. eta vs tors. theta energy: 0.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -733.383440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.383440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.383440 (E_RNA) where: Base-Base interactions energy: -501.762 where: short stacking energy: -210.652 Base-Backbone interact. energy: -0.649 local terms energy: -230.972709 where: bonds (distance) C4'-P energy: -42.432 bonds (distance) P-C4' energy: -40.598 flat angles C4'-P-C4' energy: -47.446 flat angles P-C4'-P energy: -35.111 tors. eta vs tors. theta energy: -65.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -692.362883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.362883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.362883 (E_RNA) where: Base-Base interactions energy: -459.514 where: short stacking energy: -204.674 Base-Backbone interact. energy: -0.205 local terms energy: -232.643788 where: bonds (distance) C4'-P energy: -37.695 bonds (distance) P-C4' energy: -39.628 flat angles C4'-P-C4' energy: -49.769 flat angles P-C4'-P energy: -36.705 tors. eta vs tors. theta energy: -68.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -585.064309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.064309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.064309 (E_RNA) where: Base-Base interactions energy: -391.348 where: short stacking energy: -180.915 Base-Backbone interact. energy: 0.092 local terms energy: -193.808223 where: bonds (distance) C4'-P energy: -39.401 bonds (distance) P-C4' energy: -37.239 flat angles C4'-P-C4' energy: -32.624 flat angles P-C4'-P energy: -29.563 tors. eta vs tors. theta energy: -54.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -533.902012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.902012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.902012 (E_RNA) where: Base-Base interactions energy: -335.655 where: short stacking energy: -148.046 Base-Backbone interact. energy: -0.166 local terms energy: -198.080815 where: bonds (distance) C4'-P energy: -38.419 bonds (distance) P-C4' energy: -42.738 flat angles C4'-P-C4' energy: -45.225 flat angles P-C4'-P energy: -29.320 tors. eta vs tors. theta energy: -42.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -466.635135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.635135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.635135 (E_RNA) where: Base-Base interactions energy: -285.505 where: short stacking energy: -142.484 Base-Backbone interact. energy: -1.609 local terms energy: -179.520738 where: bonds (distance) C4'-P energy: -37.573 bonds (distance) P-C4' energy: -35.686 flat angles C4'-P-C4' energy: -46.088 flat angles P-C4'-P energy: -22.571 tors. eta vs tors. theta energy: -37.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -406.471806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.471806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.471806 (E_RNA) where: Base-Base interactions energy: -244.683 where: short stacking energy: -130.431 Base-Backbone interact. energy: -2.682 local terms energy: -159.107325 where: bonds (distance) C4'-P energy: -29.756 bonds (distance) P-C4' energy: -39.179 flat angles C4'-P-C4' energy: -32.567 flat angles P-C4'-P energy: -25.880 tors. eta vs tors. theta energy: -31.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -396.533753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.533753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.533753 (E_RNA) where: Base-Base interactions energy: -220.853 where: short stacking energy: -134.893 Base-Backbone interact. energy: -0.878 local terms energy: -174.803048 where: bonds (distance) C4'-P energy: -37.368 bonds (distance) P-C4' energy: -33.378 flat angles C4'-P-C4' energy: -45.065 flat angles P-C4'-P energy: -30.110 tors. eta vs tors. theta energy: -28.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -214.374108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.374108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.374108 (E_RNA) where: Base-Base interactions energy: -91.207 where: short stacking energy: -63.023 Base-Backbone interact. energy: -0.238 local terms energy: -122.929311 where: bonds (distance) C4'-P energy: -35.484 bonds (distance) P-C4' energy: -34.738 flat angles C4'-P-C4' energy: -30.850 flat angles P-C4'-P energy: -16.945 tors. eta vs tors. theta energy: -4.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -200.194408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.194408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.194408 (E_RNA) where: Base-Base interactions energy: -86.984 where: short stacking energy: -68.994 Base-Backbone interact. energy: 1.312 local terms energy: -114.522079 where: bonds (distance) C4'-P energy: -34.481 bonds (distance) P-C4' energy: -29.793 flat angles C4'-P-C4' energy: -32.291 flat angles P-C4'-P energy: -21.230 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: 7 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -214.603919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.603919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.603919 (E_RNA) where: Base-Base interactions energy: -110.975 where: short stacking energy: -63.782 Base-Backbone interact. energy: 1.022 local terms energy: -104.650259 where: bonds (distance) C4'-P energy: -24.941 bonds (distance) P-C4' energy: -29.655 flat angles C4'-P-C4' energy: -33.018 flat angles P-C4'-P energy: -17.525 tors. eta vs tors. theta energy: 0.488 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: 1, replica: 5 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -724.453870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.453870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.453870 (E_RNA) where: Base-Base interactions energy: -485.526 where: short stacking energy: -213.119 Base-Backbone interact. energy: -0.961 local terms energy: -237.966863 where: bonds (distance) C4'-P energy: -43.704 bonds (distance) P-C4' energy: -47.065 flat angles C4'-P-C4' energy: -47.889 flat angles P-C4'-P energy: -34.199 tors. eta vs tors. theta energy: -65.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -697.740042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.740042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.740042 (E_RNA) where: Base-Base interactions energy: -478.791 where: short stacking energy: -205.961 Base-Backbone interact. energy: -0.268 local terms energy: -218.681613 where: bonds (distance) C4'-P energy: -38.165 bonds (distance) P-C4' energy: -36.058 flat angles C4'-P-C4' energy: -44.378 flat angles P-C4'-P energy: -33.000 tors. eta vs tors. theta energy: -67.081 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: 4 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -563.491660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.491660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.491660 (E_RNA) where: Base-Base interactions energy: -367.974 where: short stacking energy: -185.581 Base-Backbone interact. energy: -1.412 local terms energy: -194.105873 where: bonds (distance) C4'-P energy: -36.512 bonds (distance) P-C4' energy: -31.678 flat angles C4'-P-C4' energy: -43.664 flat angles P-C4'-P energy: -31.020 tors. eta vs tors. theta energy: -51.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -571.582386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.582386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.582386 (E_RNA) where: Base-Base interactions energy: -387.110 where: short stacking energy: -177.916 Base-Backbone interact. energy: -0.687 local terms energy: -183.785955 where: bonds (distance) C4'-P energy: -28.532 bonds (distance) P-C4' energy: -33.132 flat angles C4'-P-C4' energy: -43.437 flat angles P-C4'-P energy: -25.521 tors. eta vs tors. theta energy: -53.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -508.354202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.354202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.354202 (E_RNA) where: Base-Base interactions energy: -315.913 where: short stacking energy: -174.764 Base-Backbone interact. energy: -0.418 local terms energy: -192.023645 where: bonds (distance) C4'-P energy: -34.380 bonds (distance) P-C4' energy: -45.526 flat angles C4'-P-C4' energy: -45.243 flat angles P-C4'-P energy: -22.730 tors. eta vs tors. theta energy: -44.144 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: 6, replica: 2 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -409.931717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.931717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.931717 (E_RNA) where: Base-Base interactions energy: -258.366 where: short stacking energy: -136.117 Base-Backbone interact. energy: -0.684 local terms energy: -150.881590 where: bonds (distance) C4'-P energy: -27.809 bonds (distance) P-C4' energy: -40.325 flat angles C4'-P-C4' energy: -29.022 flat angles P-C4'-P energy: -26.699 tors. eta vs tors. theta energy: -27.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -368.818551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.818551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.818551 (E_RNA) where: Base-Base interactions energy: -228.065 where: short stacking energy: -112.720 Base-Backbone interact. energy: 1.453 local terms energy: -142.206867 where: bonds (distance) C4'-P energy: -23.943 bonds (distance) P-C4' energy: -34.796 flat angles C4'-P-C4' energy: -32.650 flat angles P-C4'-P energy: -25.258 tors. eta vs tors. theta energy: -25.560 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: 6 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -194.596101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.596101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.596101 (E_RNA) where: Base-Base interactions energy: -73.887 where: short stacking energy: -54.748 Base-Backbone interact. energy: -1.121 local terms energy: -119.587570 where: bonds (distance) C4'-P energy: -43.295 bonds (distance) P-C4' energy: -35.910 flat angles C4'-P-C4' energy: -26.709 flat angles P-C4'-P energy: -20.641 tors. eta vs tors. theta energy: 6.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -196.262427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.262427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.262427 (E_RNA) where: Base-Base interactions energy: -69.047 where: short stacking energy: -61.038 Base-Backbone interact. energy: -1.813 local terms energy: -125.402638 where: bonds (distance) C4'-P energy: -36.204 bonds (distance) P-C4' energy: -36.752 flat angles C4'-P-C4' energy: -27.362 flat angles P-C4'-P energy: -21.156 tors. eta vs tors. theta energy: -3.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -194.683465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.683465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.683465 (E_RNA) where: Base-Base interactions energy: -87.511 where: short stacking energy: -48.784 Base-Backbone interact. energy: -1.275 local terms energy: -105.897495 where: bonds (distance) C4'-P energy: -30.896 bonds (distance) P-C4' energy: -33.913 flat angles C4'-P-C4' energy: -26.653 flat angles P-C4'-P energy: -17.216 tors. eta vs tors. theta energy: 2.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -740.319205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.319205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.319205 (E_RNA) where: Base-Base interactions energy: -502.695 where: short stacking energy: -209.129 Base-Backbone interact. energy: 0.050 local terms energy: -237.673834 where: bonds (distance) C4'-P energy: -42.591 bonds (distance) P-C4' energy: -40.619 flat angles C4'-P-C4' energy: -51.468 flat angles P-C4'-P energy: -35.505 tors. eta vs tors. theta energy: -67.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -698.509873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.509873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.509873 (E_RNA) where: Base-Base interactions energy: -473.437 where: short stacking energy: -204.562 Base-Backbone interact. energy: -0.584 local terms energy: -224.489272 where: bonds (distance) C4'-P energy: -37.048 bonds (distance) P-C4' energy: -41.464 flat angles C4'-P-C4' energy: -51.412 flat angles P-C4'-P energy: -31.142 tors. eta vs tors. theta energy: -63.423 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: 3, replica: 4 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -552.407498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.407498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.407498 (E_RNA) where: Base-Base interactions energy: -354.072 where: short stacking energy: -162.334 Base-Backbone interact. energy: -0.720 local terms energy: -197.615574 where: bonds (distance) C4'-P energy: -39.968 bonds (distance) P-C4' energy: -41.850 flat angles C4'-P-C4' energy: -43.388 flat angles P-C4'-P energy: -26.847 tors. eta vs tors. theta energy: -45.563 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: 8 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -587.929411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.929411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.929411 (E_RNA) where: Base-Base interactions energy: -395.951 where: short stacking energy: -184.441 Base-Backbone interact. energy: -1.097 local terms energy: -190.881475 where: bonds (distance) C4'-P energy: -34.961 bonds (distance) P-C4' energy: -38.388 flat angles C4'-P-C4' energy: -45.984 flat angles P-C4'-P energy: -21.744 tors. eta vs tors. theta energy: -49.804 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: 10 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -508.908486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.908486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.908486 (E_RNA) where: Base-Base interactions energy: -305.921 where: short stacking energy: -168.880 Base-Backbone interact. energy: -0.454 local terms energy: -202.533923 where: bonds (distance) C4'-P energy: -45.919 bonds (distance) P-C4' energy: -36.257 flat angles C4'-P-C4' energy: -42.875 flat angles P-C4'-P energy: -31.698 tors. eta vs tors. theta energy: -45.784 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: 2 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -409.119472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.119472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.119472 (E_RNA) where: Base-Base interactions energy: -241.440 where: short stacking energy: -139.328 Base-Backbone interact. energy: -0.262 local terms energy: -167.417414 where: bonds (distance) C4'-P energy: -40.609 bonds (distance) P-C4' energy: -42.067 flat angles C4'-P-C4' energy: -32.245 flat angles P-C4'-P energy: -17.660 tors. eta vs tors. theta energy: -34.836 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: 7, replica: 3 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -375.010981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.010981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.010981 (E_RNA) where: Base-Base interactions energy: -226.287 where: short stacking energy: -114.285 Base-Backbone interact. energy: -1.282 local terms energy: -147.442532 where: bonds (distance) C4'-P energy: -31.847 bonds (distance) P-C4' energy: -31.831 flat angles C4'-P-C4' energy: -28.905 flat angles P-C4'-P energy: -25.252 tors. eta vs tors. theta energy: -29.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -192.487194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.487194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.487194 (E_RNA) where: Base-Base interactions energy: -59.241 where: short stacking energy: -50.398 Base-Backbone interact. energy: -0.737 local terms energy: -132.509551 where: bonds (distance) C4'-P energy: -37.467 bonds (distance) P-C4' energy: -41.369 flat angles C4'-P-C4' energy: -39.709 flat angles P-C4'-P energy: -20.366 tors. eta vs tors. theta energy: 6.400 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: 9 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -196.419059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.419059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.419059 (E_RNA) where: Base-Base interactions energy: -70.292 where: short stacking energy: -62.284 Base-Backbone interact. energy: 2.861 local terms energy: -128.987705 where: bonds (distance) C4'-P energy: -43.566 bonds (distance) P-C4' energy: -38.973 flat angles C4'-P-C4' energy: -37.528 flat angles P-C4'-P energy: -19.461 tors. eta vs tors. theta energy: 10.541 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: 7 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -178.720562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.720562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.720562 (E_RNA) where: Base-Base interactions energy: -59.503 where: short stacking energy: -38.522 Base-Backbone interact. energy: -1.028 local terms energy: -118.189521 where: bonds (distance) C4'-P energy: -39.625 bonds (distance) P-C4' energy: -28.219 flat angles C4'-P-C4' energy: -34.364 flat angles P-C4'-P energy: -17.148 tors. eta vs tors. theta energy: 1.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -738.145313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.145313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.145313 (E_RNA) where: Base-Base interactions energy: -511.174 where: short stacking energy: -195.348 Base-Backbone interact. energy: -0.880 local terms energy: -226.091309 where: bonds (distance) C4'-P energy: -43.607 bonds (distance) P-C4' energy: -48.201 flat angles C4'-P-C4' energy: -42.890 flat angles P-C4'-P energy: -29.178 tors. eta vs tors. theta energy: -62.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -698.835422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.835422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.835422 (E_RNA) where: Base-Base interactions energy: -485.607 where: short stacking energy: -212.346 Base-Backbone interact. energy: 0.867 local terms energy: -214.095911 where: bonds (distance) C4'-P energy: -35.266 bonds (distance) P-C4' energy: -47.085 flat angles C4'-P-C4' energy: -47.010 flat angles P-C4'-P energy: -28.167 tors. eta vs tors. theta energy: -56.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -591.496417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.496417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.496417 (E_RNA) where: Base-Base interactions energy: -388.158 where: short stacking energy: -172.142 Base-Backbone interact. energy: 0.547 local terms energy: -203.885627 where: bonds (distance) C4'-P energy: -39.682 bonds (distance) P-C4' energy: -37.692 flat angles C4'-P-C4' energy: -49.257 flat angles P-C4'-P energy: -29.953 tors. eta vs tors. theta energy: -47.300 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: 56 Temperature: 1.050000 Total energy: -533.485822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.485822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.485822 (E_RNA) where: Base-Base interactions energy: -348.014 where: short stacking energy: -178.977 Base-Backbone interact. energy: -0.329 local terms energy: -185.142762 where: bonds (distance) C4'-P energy: -39.573 bonds (distance) P-C4' energy: -41.175 flat angles C4'-P-C4' energy: -37.884 flat angles P-C4'-P energy: -18.185 tors. eta vs tors. theta energy: -48.326 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: 10 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -453.603569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.603569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.603569 (E_RNA) where: Base-Base interactions energy: -287.381 where: short stacking energy: -142.503 Base-Backbone interact. energy: 1.499 local terms energy: -167.721935 where: bonds (distance) C4'-P energy: -35.118 bonds (distance) P-C4' energy: -31.865 flat angles C4'-P-C4' energy: -43.045 flat angles P-C4'-P energy: -19.131 tors. eta vs tors. theta energy: -38.564 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: 2 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -386.864387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.864387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.864387 (E_RNA) where: Base-Base interactions energy: -236.714 where: short stacking energy: -124.659 Base-Backbone interact. energy: 0.820 local terms energy: -150.971007 where: bonds (distance) C4'-P energy: -43.990 bonds (distance) P-C4' energy: -37.245 flat angles C4'-P-C4' energy: -28.719 flat angles P-C4'-P energy: -13.914 tors. eta vs tors. theta energy: -27.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -378.056603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.056603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.056603 (E_RNA) where: Base-Base interactions energy: -227.982 where: short stacking energy: -113.846 Base-Backbone interact. energy: -0.147 local terms energy: -149.927601 where: bonds (distance) C4'-P energy: -37.237 bonds (distance) P-C4' energy: -38.179 flat angles C4'-P-C4' energy: -38.218 flat angles P-C4'-P energy: -14.139 tors. eta vs tors. theta energy: -22.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -213.624904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.624904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.624904 (E_RNA) where: Base-Base interactions energy: -80.689 where: short stacking energy: -81.473 Base-Backbone interact. energy: -0.014 local terms energy: -132.921870 where: bonds (distance) C4'-P energy: -33.751 bonds (distance) P-C4' energy: -29.939 flat angles C4'-P-C4' energy: -38.852 flat angles P-C4'-P energy: -15.625 tors. eta vs tors. theta energy: -14.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -193.301067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.301067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.301067 (E_RNA) where: Base-Base interactions energy: -75.299 where: short stacking energy: -60.298 Base-Backbone interact. energy: 0.734 local terms energy: -118.735714 where: bonds (distance) C4'-P energy: -30.482 bonds (distance) P-C4' energy: -35.573 flat angles C4'-P-C4' energy: -27.997 flat angles P-C4'-P energy: -23.836 tors. eta vs tors. theta energy: -0.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -180.137752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.137752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.137752 (E_RNA) where: Base-Base interactions energy: -66.986 where: short stacking energy: -53.408 Base-Backbone interact. energy: -0.003 local terms energy: -113.148818 where: bonds (distance) C4'-P energy: -33.771 bonds (distance) P-C4' energy: -37.487 flat angles C4'-P-C4' energy: -28.173 flat angles P-C4'-P energy: -13.040 tors. eta vs tors. theta energy: -0.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -748.359849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.359849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.359849 (E_RNA) where: Base-Base interactions energy: -506.605 where: short stacking energy: -208.508 Base-Backbone interact. energy: -1.039 local terms energy: -240.715675 where: bonds (distance) C4'-P energy: -46.584 bonds (distance) P-C4' energy: -40.057 flat angles C4'-P-C4' energy: -51.234 flat angles P-C4'-P energy: -37.256 tors. eta vs tors. theta energy: -65.584 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: 1 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -689.721754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.721754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.721754 (E_RNA) where: Base-Base interactions energy: -477.991 where: short stacking energy: -214.143 Base-Backbone interact. energy: -0.037 local terms energy: -211.693868 where: bonds (distance) C4'-P energy: -35.289 bonds (distance) P-C4' energy: -36.940 flat angles C4'-P-C4' energy: -48.921 flat angles P-C4'-P energy: -25.954 tors. eta vs tors. theta energy: -64.589 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: 8 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -595.119861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.119861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.119861 (E_RNA) where: Base-Base interactions energy: -389.316 where: short stacking energy: -186.449 Base-Backbone interact. energy: 2.112 local terms energy: -207.915590 where: bonds (distance) C4'-P energy: -38.485 bonds (distance) P-C4' energy: -40.916 flat angles C4'-P-C4' energy: -37.457 flat angles P-C4'-P energy: -34.660 tors. eta vs tors. theta energy: -56.399 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: 10 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -474.363933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.363933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.363933 (E_RNA) where: Base-Base interactions energy: -298.306 where: short stacking energy: -142.667 Base-Backbone interact. energy: -0.125 local terms energy: -175.932913 where: bonds (distance) C4'-P energy: -39.697 bonds (distance) P-C4' energy: -39.227 flat angles C4'-P-C4' energy: -40.340 flat angles P-C4'-P energy: -19.803 tors. eta vs tors. theta energy: -36.866 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: 4 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -518.813323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.813323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.813323 (E_RNA) where: Base-Base interactions energy: -334.255 where: short stacking energy: -153.787 Base-Backbone interact. energy: -0.699 local terms energy: -183.859912 where: bonds (distance) C4'-P energy: -35.092 bonds (distance) P-C4' energy: -40.334 flat angles C4'-P-C4' energy: -39.623 flat angles P-C4'-P energy: -31.237 tors. eta vs tors. theta energy: -37.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -435.148538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.148538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.148538 (E_RNA) where: Base-Base interactions energy: -267.636 where: short stacking energy: -138.165 Base-Backbone interact. energy: -0.679 local terms energy: -166.833500 where: bonds (distance) C4'-P energy: -39.433 bonds (distance) P-C4' energy: -36.765 flat angles C4'-P-C4' energy: -39.312 flat angles P-C4'-P energy: -18.395 tors. eta vs tors. theta energy: -32.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -401.659799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.659799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.659799 (E_RNA) where: Base-Base interactions energy: -250.799 where: short stacking energy: -113.657 Base-Backbone interact. energy: 5.134 local terms energy: -155.995048 where: bonds (distance) C4'-P energy: -28.099 bonds (distance) P-C4' energy: -37.513 flat angles C4'-P-C4' energy: -33.599 flat angles P-C4'-P energy: -27.111 tors. eta vs tors. theta energy: -29.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -204.426006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.426006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.426006 (E_RNA) where: Base-Base interactions energy: -73.092 where: short stacking energy: -64.501 Base-Backbone interact. energy: -0.436 local terms energy: -130.898026 where: bonds (distance) C4'-P energy: -33.071 bonds (distance) P-C4' energy: -37.719 flat angles C4'-P-C4' energy: -30.671 flat angles P-C4'-P energy: -19.591 tors. eta vs tors. theta energy: -9.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -203.232062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.232062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.232062 (E_RNA) where: Base-Base interactions energy: -80.378 where: short stacking energy: -54.876 Base-Backbone interact. energy: -0.604 local terms energy: -122.250144 where: bonds (distance) C4'-P energy: -28.140 bonds (distance) P-C4' energy: -33.366 flat angles C4'-P-C4' energy: -37.005 flat angles P-C4'-P energy: -22.704 tors. eta vs tors. theta energy: -1.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -194.881317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.881317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.881317 (E_RNA) where: Base-Base interactions energy: -71.196 where: short stacking energy: -62.221 Base-Backbone interact. energy: -0.746 local terms energy: -122.939220 where: bonds (distance) C4'-P energy: -34.885 bonds (distance) P-C4' energy: -34.040 flat angles C4'-P-C4' energy: -33.415 flat angles P-C4'-P energy: -16.725 tors. eta vs tors. theta energy: -3.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -736.189826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.189826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.189826 (E_RNA) where: Base-Base interactions energy: -521.943 where: short stacking energy: -211.914 Base-Backbone interact. energy: -1.929 local terms energy: -212.317436 where: bonds (distance) C4'-P energy: -36.629 bonds (distance) P-C4' energy: -37.199 flat angles C4'-P-C4' energy: -46.834 flat angles P-C4'-P energy: -27.417 tors. eta vs tors. theta energy: -64.240 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: 1 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -695.858743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.858743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.858743 (E_RNA) where: Base-Base interactions energy: -472.300 where: short stacking energy: -220.176 Base-Backbone interact. energy: -0.094 local terms energy: -223.465581 where: bonds (distance) C4'-P energy: -41.192 bonds (distance) P-C4' energy: -39.950 flat angles C4'-P-C4' energy: -47.314 flat angles P-C4'-P energy: -33.579 tors. eta vs tors. theta energy: -61.431 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: 8 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -590.642110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.642110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.642110 (E_RNA) where: Base-Base interactions energy: -380.555 where: short stacking energy: -192.480 Base-Backbone interact. energy: -0.263 local terms energy: -209.824364 where: bonds (distance) C4'-P energy: -38.103 bonds (distance) P-C4' energy: -36.594 flat angles C4'-P-C4' energy: -44.708 flat angles P-C4'-P energy: -32.396 tors. eta vs tors. theta energy: -58.022 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: 10 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -472.755653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.755653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.755653 (E_RNA) where: Base-Base interactions energy: -297.833 where: short stacking energy: -146.629 Base-Backbone interact. energy: -0.552 local terms energy: -174.370494 where: bonds (distance) C4'-P energy: -33.524 bonds (distance) P-C4' energy: -40.422 flat angles C4'-P-C4' energy: -32.380 flat angles P-C4'-P energy: -27.772 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: 5, replica: 4 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -494.080153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.080153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.080153 (E_RNA) where: Base-Base interactions energy: -328.114 where: short stacking energy: -153.297 Base-Backbone interact. energy: -0.666 local terms energy: -165.300260 where: bonds (distance) C4'-P energy: -26.419 bonds (distance) P-C4' energy: -42.741 flat angles C4'-P-C4' energy: -43.694 flat angles P-C4'-P energy: -13.870 tors. eta vs tors. theta energy: -38.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -387.680726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.680726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.680726 (E_RNA) where: Base-Base interactions energy: -219.603 where: short stacking energy: -118.105 Base-Backbone interact. energy: -0.275 local terms energy: -167.802281 where: bonds (distance) C4'-P energy: -37.173 bonds (distance) P-C4' energy: -29.308 flat angles C4'-P-C4' energy: -40.178 flat angles P-C4'-P energy: -25.863 tors. eta vs tors. theta energy: -35.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -341.463913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.463913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.463913 (E_RNA) where: Base-Base interactions energy: -191.542 where: short stacking energy: -95.434 Base-Backbone interact. energy: 1.108 local terms energy: -151.030152 where: bonds (distance) C4'-P energy: -27.929 bonds (distance) P-C4' energy: -42.910 flat angles C4'-P-C4' energy: -39.953 flat angles P-C4'-P energy: -21.413 tors. eta vs tors. theta energy: -18.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -217.321245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.321245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.321245 (E_RNA) where: Base-Base interactions energy: -85.510 where: short stacking energy: -73.192 Base-Backbone interact. energy: 0.145 local terms energy: -131.956771 where: bonds (distance) C4'-P energy: -39.527 bonds (distance) P-C4' energy: -34.626 flat angles C4'-P-C4' energy: -41.534 flat angles P-C4'-P energy: -15.842 tors. eta vs tors. theta energy: -0.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -197.273322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.273322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.273322 (E_RNA) where: Base-Base interactions energy: -82.913 where: short stacking energy: -62.273 Base-Backbone interact. energy: -0.705 local terms energy: -113.655301 where: bonds (distance) C4'-P energy: -34.103 bonds (distance) P-C4' energy: -27.164 flat angles C4'-P-C4' energy: -26.837 flat angles P-C4'-P energy: -21.926 tors. eta vs tors. theta energy: -3.626 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: 9 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -188.044054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.044054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.044054 (E_RNA) where: Base-Base interactions energy: -73.341 where: short stacking energy: -55.061 Base-Backbone interact. energy: -0.707 local terms energy: -113.996087 where: bonds (distance) C4'-P energy: -32.933 bonds (distance) P-C4' energy: -34.236 flat angles C4'-P-C4' energy: -32.381 flat angles P-C4'-P energy: -11.686 tors. eta vs tors. theta energy: -2.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -742.814410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.814410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.814410 (E_RNA) where: Base-Base interactions energy: -519.048 where: short stacking energy: -220.152 Base-Backbone interact. energy: -1.534 local terms energy: -222.232883 where: bonds (distance) C4'-P energy: -29.586 bonds (distance) P-C4' energy: -45.889 flat angles C4'-P-C4' energy: -45.996 flat angles P-C4'-P energy: -31.093 tors. eta vs tors. theta energy: -69.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -676.250286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.250286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.250286 (E_RNA) where: Base-Base interactions energy: -453.993 where: short stacking energy: -201.945 Base-Backbone interact. energy: 0.055 local terms energy: -222.312296 where: bonds (distance) C4'-P energy: -38.151 bonds (distance) P-C4' energy: -43.065 flat angles C4'-P-C4' energy: -46.287 flat angles P-C4'-P energy: -33.544 tors. eta vs tors. theta energy: -61.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -597.160302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.160302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.160302 (E_RNA) where: Base-Base interactions energy: -386.469 where: short stacking energy: -187.732 Base-Backbone interact. energy: -1.601 local terms energy: -209.089966 where: bonds (distance) C4'-P energy: -42.727 bonds (distance) P-C4' energy: -32.721 flat angles C4'-P-C4' energy: -45.529 flat angles P-C4'-P energy: -32.145 tors. eta vs tors. theta energy: -55.967 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: 4 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -497.376179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.376179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.376179 (E_RNA) where: Base-Base interactions energy: -313.137 where: short stacking energy: -157.722 Base-Backbone interact. energy: -0.944 local terms energy: -183.295649 where: bonds (distance) C4'-P energy: -43.113 bonds (distance) P-C4' energy: -35.420 flat angles C4'-P-C4' energy: -35.407 flat angles P-C4'-P energy: -29.950 tors. eta vs tors. theta energy: -39.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -469.946673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.946673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.946673 (E_RNA) where: Base-Base interactions energy: -278.983 where: short stacking energy: -152.419 Base-Backbone interact. energy: 1.221 local terms energy: -192.184721 where: bonds (distance) C4'-P energy: -43.919 bonds (distance) P-C4' energy: -46.473 flat angles C4'-P-C4' energy: -42.067 flat angles P-C4'-P energy: -22.774 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: 6, replica: 2 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -372.237460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.237460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.237460 (E_RNA) where: Base-Base interactions energy: -212.432 where: short stacking energy: -114.867 Base-Backbone interact. energy: 0.926 local terms energy: -160.731545 where: bonds (distance) C4'-P energy: -39.713 bonds (distance) P-C4' energy: -30.798 flat angles C4'-P-C4' energy: -29.452 flat angles P-C4'-P energy: -31.444 tors. eta vs tors. theta energy: -29.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -334.744651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.744651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.744651 (E_RNA) where: Base-Base interactions energy: -189.733 where: short stacking energy: -98.513 Base-Backbone interact. energy: -0.232 local terms energy: -144.779036 where: bonds (distance) C4'-P energy: -37.464 bonds (distance) P-C4' energy: -28.045 flat angles C4'-P-C4' energy: -35.281 flat angles P-C4'-P energy: -16.379 tors. eta vs tors. theta energy: -27.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -209.818455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.818455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.818455 (E_RNA) where: Base-Base interactions energy: -73.031 where: short stacking energy: -64.828 Base-Backbone interact. energy: -0.981 local terms energy: -135.805664 where: bonds (distance) C4'-P energy: -39.850 bonds (distance) P-C4' energy: -35.679 flat angles C4'-P-C4' energy: -38.280 flat angles P-C4'-P energy: -24.394 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: 7 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -212.629056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.629056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.629056 (E_RNA) where: Base-Base interactions energy: -77.050 where: short stacking energy: -76.356 Base-Backbone interact. energy: -0.746 local terms energy: -134.833401 where: bonds (distance) C4'-P energy: -35.219 bonds (distance) P-C4' energy: -36.779 flat angles C4'-P-C4' energy: -24.834 flat angles P-C4'-P energy: -26.266 tors. eta vs tors. theta energy: -11.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -185.314606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.314606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.314606 (E_RNA) where: Base-Base interactions energy: -59.088 where: short stacking energy: -55.280 Base-Backbone interact. energy: -0.144 local terms energy: -126.082799 where: bonds (distance) C4'-P energy: -34.264 bonds (distance) P-C4' energy: -35.954 flat angles C4'-P-C4' energy: -31.794 flat angles P-C4'-P energy: -15.033 tors. eta vs tors. theta energy: -9.037 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: 60 Temperature: 0.900000 Total energy: -751.532534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.532534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.532534 (E_RNA) where: Base-Base interactions energy: -522.412 where: short stacking energy: -216.946 Base-Backbone interact. energy: -0.579 local terms energy: -228.541816 where: bonds (distance) C4'-P energy: -40.764 bonds (distance) P-C4' energy: -39.832 flat angles C4'-P-C4' energy: -43.990 flat angles P-C4'-P energy: -34.085 tors. eta vs tors. theta energy: -69.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -690.878672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.878672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.878672 (E_RNA) where: Base-Base interactions energy: -464.089 where: short stacking energy: -209.836 Base-Backbone interact. energy: -0.668 local terms energy: -226.121552 where: bonds (distance) C4'-P energy: -42.349 bonds (distance) P-C4' energy: -42.224 flat angles C4'-P-C4' energy: -47.108 flat angles P-C4'-P energy: -32.876 tors. eta vs tors. theta energy: -61.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -601.785400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.785400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.785400 (E_RNA) where: Base-Base interactions energy: -384.904 where: short stacking energy: -210.181 Base-Backbone interact. energy: -0.002 local terms energy: -216.879079 where: bonds (distance) C4'-P energy: -41.122 bonds (distance) P-C4' energy: -40.391 flat angles C4'-P-C4' energy: -45.276 flat angles P-C4'-P energy: -30.795 tors. eta vs tors. theta energy: -59.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -492.786253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.786253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.786253 (E_RNA) where: Base-Base interactions energy: -299.937 where: short stacking energy: -149.741 Base-Backbone interact. energy: -0.360 local terms energy: -192.489895 where: bonds (distance) C4'-P energy: -36.753 bonds (distance) P-C4' energy: -48.798 flat angles C4'-P-C4' energy: -40.324 flat angles P-C4'-P energy: -26.337 tors. eta vs tors. theta energy: -40.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -480.900697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.900697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.900697 (E_RNA) where: Base-Base interactions energy: -284.812 where: short stacking energy: -142.236 Base-Backbone interact. energy: 0.175 local terms energy: -196.263046 where: bonds (distance) C4'-P energy: -40.376 bonds (distance) P-C4' energy: -41.665 flat angles C4'-P-C4' energy: -44.778 flat angles P-C4'-P energy: -24.580 tors. eta vs tors. theta energy: -44.865 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: 60 Temperature: 1.150000 Total energy: -371.273796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.273796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.273796 (E_RNA) where: Base-Base interactions energy: -226.752 where: short stacking energy: -102.048 Base-Backbone interact. energy: 0.685 local terms energy: -145.206803 where: bonds (distance) C4'-P energy: -31.242 bonds (distance) P-C4' energy: -33.272 flat angles C4'-P-C4' energy: -38.492 flat angles P-C4'-P energy: -25.026 tors. eta vs tors. theta energy: -17.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -336.108240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.108240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.108240 (E_RNA) where: Base-Base interactions energy: -189.823 where: short stacking energy: -111.173 Base-Backbone interact. energy: 3.360 local terms energy: -149.645895 where: bonds (distance) C4'-P energy: -38.248 bonds (distance) P-C4' energy: -37.134 flat angles C4'-P-C4' energy: -29.815 flat angles P-C4'-P energy: -28.682 tors. eta vs tors. theta energy: -15.767 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: 6 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -209.280905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.280905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.280905 (E_RNA) where: Base-Base interactions energy: -81.132 where: short stacking energy: -51.778 Base-Backbone interact. energy: -1.851 local terms energy: -126.297985 where: bonds (distance) C4'-P energy: -35.236 bonds (distance) P-C4' energy: -42.411 flat angles C4'-P-C4' energy: -26.951 flat angles P-C4'-P energy: -21.927 tors. eta vs tors. theta energy: 0.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -195.295967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.295967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.295967 (E_RNA) where: Base-Base interactions energy: -67.031 where: short stacking energy: -65.410 Base-Backbone interact. energy: 0.296 local terms energy: -128.560958 where: bonds (distance) C4'-P energy: -36.131 bonds (distance) P-C4' energy: -36.446 flat angles C4'-P-C4' energy: -39.257 flat angles P-C4'-P energy: -19.543 tors. eta vs tors. theta energy: 2.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -219.921156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.921156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.921156 (E_RNA) where: Base-Base interactions energy: -107.250 where: short stacking energy: -52.499 Base-Backbone interact. energy: -0.294 local terms energy: -112.376659 where: bonds (distance) C4'-P energy: -38.367 bonds (distance) P-C4' energy: -33.805 flat angles C4'-P-C4' energy: -29.074 flat angles P-C4'-P energy: -11.593 tors. eta vs tors. theta energy: 0.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -747.166041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.166041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.166041 (E_RNA) where: Base-Base interactions energy: -521.218 where: short stacking energy: -200.613 Base-Backbone interact. energy: -0.664 local terms energy: -225.283933 where: bonds (distance) C4'-P energy: -36.799 bonds (distance) P-C4' energy: -43.129 flat angles C4'-P-C4' energy: -47.024 flat angles P-C4'-P energy: -31.970 tors. eta vs tors. theta energy: -66.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -682.896796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.896796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.896796 (E_RNA) where: Base-Base interactions energy: -460.153 where: short stacking energy: -195.774 Base-Backbone interact. energy: -0.367 local terms energy: -222.376424 where: bonds (distance) C4'-P energy: -43.961 bonds (distance) P-C4' energy: -45.245 flat angles C4'-P-C4' energy: -43.161 flat angles P-C4'-P energy: -30.034 tors. eta vs tors. theta energy: -59.975 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: 8 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -583.095344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.095344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.095344 (E_RNA) where: Base-Base interactions energy: -379.978 where: short stacking energy: -191.144 Base-Backbone interact. energy: -1.424 local terms energy: -201.694143 where: bonds (distance) C4'-P energy: -33.312 bonds (distance) P-C4' energy: -37.131 flat angles C4'-P-C4' energy: -45.375 flat angles P-C4'-P energy: -28.347 tors. eta vs tors. theta energy: -57.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -517.531670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.531670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.531670 (E_RNA) where: Base-Base interactions energy: -334.476 where: short stacking energy: -165.440 Base-Backbone interact. energy: 0.229 local terms energy: -183.284852 where: bonds (distance) C4'-P energy: -32.957 bonds (distance) P-C4' energy: -36.513 flat angles C4'-P-C4' energy: -36.885 flat angles P-C4'-P energy: -30.055 tors. eta vs tors. theta energy: -46.874 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: 4 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -480.888938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.888938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.888938 (E_RNA) where: Base-Base interactions energy: -283.348 where: short stacking energy: -135.801 Base-Backbone interact. energy: 0.181 local terms energy: -197.722365 where: bonds (distance) C4'-P energy: -43.478 bonds (distance) P-C4' energy: -42.947 flat angles C4'-P-C4' energy: -41.547 flat angles P-C4'-P energy: -25.174 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: 6, replica: 3 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -384.200548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.200548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.200548 (E_RNA) where: Base-Base interactions energy: -227.573 where: short stacking energy: -123.890 Base-Backbone interact. energy: 0.020 local terms energy: -156.648141 where: bonds (distance) C4'-P energy: -28.041 bonds (distance) P-C4' energy: -32.235 flat angles C4'-P-C4' energy: -38.804 flat angles P-C4'-P energy: -25.995 tors. eta vs tors. theta energy: -31.573 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: 2 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -291.155512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.155512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.155512 (E_RNA) where: Base-Base interactions energy: -152.330 where: short stacking energy: -86.836 Base-Backbone interact. energy: -1.470 local terms energy: -137.355763 where: bonds (distance) C4'-P energy: -27.549 bonds (distance) P-C4' energy: -35.355 flat angles C4'-P-C4' energy: -28.444 flat angles P-C4'-P energy: -26.890 tors. eta vs tors. theta energy: -19.118 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: 8, replica: 9 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -217.722796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.722796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.722796 (E_RNA) where: Base-Base interactions energy: -96.364 where: short stacking energy: -77.969 Base-Backbone interact. energy: 1.626 local terms energy: -122.984240 where: bonds (distance) C4'-P energy: -26.638 bonds (distance) P-C4' energy: -32.195 flat angles C4'-P-C4' energy: -40.538 flat angles P-C4'-P energy: -12.438 tors. eta vs tors. theta energy: -11.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -196.400695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.400695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.400695 (E_RNA) where: Base-Base interactions energy: -75.199 where: short stacking energy: -67.681 Base-Backbone interact. energy: -0.578 local terms energy: -120.623856 where: bonds (distance) C4'-P energy: -31.225 bonds (distance) P-C4' energy: -35.379 flat angles C4'-P-C4' energy: -24.066 flat angles P-C4'-P energy: -25.052 tors. eta vs tors. theta energy: -4.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -232.975739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.975739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.975739 (E_RNA) where: Base-Base interactions energy: -117.278 where: short stacking energy: -73.936 Base-Backbone interact. energy: 0.575 local terms energy: -116.272978 where: bonds (distance) C4'-P energy: -17.993 bonds (distance) P-C4' energy: -42.232 flat angles C4'-P-C4' energy: -27.172 flat angles P-C4'-P energy: -16.018 tors. eta vs tors. theta energy: -12.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -749.432947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.432947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.432947 (E_RNA) where: Base-Base interactions energy: -532.667 where: short stacking energy: -200.620 Base-Backbone interact. energy: -1.628 local terms energy: -215.138257 where: bonds (distance) C4'-P energy: -33.435 bonds (distance) P-C4' energy: -43.424 flat angles C4'-P-C4' energy: -40.341 flat angles P-C4'-P energy: -35.942 tors. eta vs tors. theta energy: -61.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -674.131872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.131872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.131872 (E_RNA) where: Base-Base interactions energy: -466.464 where: short stacking energy: -205.611 Base-Backbone interact. energy: -1.040 local terms energy: -206.628027 where: bonds (distance) C4'-P energy: -29.954 bonds (distance) P-C4' energy: -40.161 flat angles C4'-P-C4' energy: -47.573 flat angles P-C4'-P energy: -30.273 tors. eta vs tors. theta energy: -58.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -589.962921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.962921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.962921 (E_RNA) where: Base-Base interactions energy: -377.362 where: short stacking energy: -187.583 Base-Backbone interact. energy: -0.148 local terms energy: -212.452452 where: bonds (distance) C4'-P energy: -32.573 bonds (distance) P-C4' energy: -43.452 flat angles C4'-P-C4' energy: -48.424 flat angles P-C4'-P energy: -29.342 tors. eta vs tors. theta energy: -58.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -514.951552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.951552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.951552 (E_RNA) where: Base-Base interactions energy: -329.490 where: short stacking energy: -179.861 Base-Backbone interact. energy: -0.355 local terms energy: -185.106716 where: bonds (distance) C4'-P energy: -27.631 bonds (distance) P-C4' energy: -36.224 flat angles C4'-P-C4' energy: -42.458 flat angles P-C4'-P energy: -30.548 tors. eta vs tors. theta energy: -48.246 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: 4 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -472.116072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.116072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.116072 (E_RNA) where: Base-Base interactions energy: -291.590 where: short stacking energy: -149.565 Base-Backbone interact. energy: -1.295 local terms energy: -179.231059 where: bonds (distance) C4'-P energy: -41.721 bonds (distance) P-C4' energy: -37.158 flat angles C4'-P-C4' energy: -43.184 flat angles P-C4'-P energy: -17.524 tors. eta vs tors. theta energy: -39.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -396.372886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.372886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.372886 (E_RNA) where: Base-Base interactions energy: -244.764 where: short stacking energy: -119.804 Base-Backbone interact. energy: -0.310 local terms energy: -151.299342 where: bonds (distance) C4'-P energy: -32.909 bonds (distance) P-C4' energy: -31.327 flat angles C4'-P-C4' energy: -35.226 flat angles P-C4'-P energy: -24.189 tors. eta vs tors. theta energy: -27.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -286.978664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.978664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.978664 (E_RNA) where: Base-Base interactions energy: -145.698 where: short stacking energy: -83.818 Base-Backbone interact. energy: -0.668 local terms energy: -140.612272 where: bonds (distance) C4'-P energy: -37.236 bonds (distance) P-C4' energy: -42.390 flat angles C4'-P-C4' energy: -28.972 flat angles P-C4'-P energy: -25.893 tors. eta vs tors. theta energy: -6.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -211.268208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.268208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.268208 (E_RNA) where: Base-Base interactions energy: -91.398 where: short stacking energy: -67.274 Base-Backbone interact. energy: 0.238 local terms energy: -120.107855 where: bonds (distance) C4'-P energy: -26.408 bonds (distance) P-C4' energy: -38.081 flat angles C4'-P-C4' energy: -33.865 flat angles P-C4'-P energy: -15.975 tors. eta vs tors. theta energy: -5.780 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: 9, replica: 7 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -191.912600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.912600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.912600 (E_RNA) where: Base-Base interactions energy: -69.946 where: short stacking energy: -54.910 Base-Backbone interact. energy: -0.292 local terms energy: -121.674786 where: bonds (distance) C4'-P energy: -31.909 bonds (distance) P-C4' energy: -36.731 flat angles C4'-P-C4' energy: -30.789 flat angles P-C4'-P energy: -20.649 tors. eta vs tors. theta energy: -1.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -182.252515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.252515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.252515 (E_RNA) where: Base-Base interactions energy: -72.484 where: short stacking energy: -51.197 Base-Backbone interact. energy: -0.170 local terms energy: -109.599167 where: bonds (distance) C4'-P energy: -39.892 bonds (distance) P-C4' energy: -32.031 flat angles C4'-P-C4' energy: -22.769 flat angles P-C4'-P energy: -19.777 tors. eta vs tors. theta energy: 4.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -749.668667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.668667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.668667 (E_RNA) where: Base-Base interactions energy: -517.876 where: short stacking energy: -191.945 Base-Backbone interact. energy: -1.451 local terms energy: -230.341649 where: bonds (distance) C4'-P energy: -43.721 bonds (distance) P-C4' energy: -49.136 flat angles C4'-P-C4' energy: -43.347 flat angles P-C4'-P energy: -30.863 tors. eta vs tors. theta energy: -63.276 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: 1 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -688.172660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.172660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.172660 (E_RNA) where: Base-Base interactions energy: -470.210 where: short stacking energy: -207.398 Base-Backbone interact. energy: -0.812 local terms energy: -217.150573 where: bonds (distance) C4'-P energy: -36.397 bonds (distance) P-C4' energy: -42.911 flat angles C4'-P-C4' energy: -46.761 flat angles P-C4'-P energy: -29.788 tors. eta vs tors. theta energy: -61.293 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: 8 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -583.587343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.587343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.587343 (E_RNA) where: Base-Base interactions energy: -381.969 where: short stacking energy: -180.333 Base-Backbone interact. energy: -1.080 local terms energy: -200.538494 where: bonds (distance) C4'-P energy: -27.306 bonds (distance) P-C4' energy: -43.237 flat angles C4'-P-C4' energy: -41.960 flat angles P-C4'-P energy: -30.149 tors. eta vs tors. theta energy: -57.887 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: 4, replica: 4 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -525.557107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.557107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.557107 (E_RNA) where: Base-Base interactions energy: -343.880 where: short stacking energy: -174.899 Base-Backbone interact. energy: -0.262 local terms energy: -181.415034 where: bonds (distance) C4'-P energy: -29.681 bonds (distance) P-C4' energy: -32.421 flat angles C4'-P-C4' energy: -40.649 flat angles P-C4'-P energy: -25.167 tors. eta vs tors. theta energy: -53.497 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: 10 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -476.849607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.849607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.849607 (E_RNA) where: Base-Base interactions energy: -293.367 where: short stacking energy: -150.712 Base-Backbone interact. energy: -0.530 local terms energy: -182.953358 where: bonds (distance) C4'-P energy: -36.902 bonds (distance) P-C4' energy: -48.689 flat angles C4'-P-C4' energy: -29.720 flat angles P-C4'-P energy: -25.621 tors. eta vs tors. theta energy: -42.023 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: 6, replica: 3 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -373.463352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.463352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.463352 (E_RNA) where: Base-Base interactions energy: -222.998 where: short stacking energy: -114.535 Base-Backbone interact. energy: -0.107 local terms energy: -150.358989 where: bonds (distance) C4'-P energy: -33.129 bonds (distance) P-C4' energy: -35.605 flat angles C4'-P-C4' energy: -39.270 flat angles P-C4'-P energy: -11.457 tors. eta vs tors. theta energy: -30.898 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: 2 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -336.533185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.533185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.533185 (E_RNA) where: Base-Base interactions energy: -182.644 where: short stacking energy: -90.950 Base-Backbone interact. energy: -1.507 local terms energy: -152.382161 where: bonds (distance) C4'-P energy: -38.007 bonds (distance) P-C4' energy: -42.768 flat angles C4'-P-C4' energy: -34.516 flat angles P-C4'-P energy: -23.281 tors. eta vs tors. theta energy: -13.810 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: 7 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -216.966188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.966188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.966188 (E_RNA) where: Base-Base interactions energy: -109.322 where: short stacking energy: -73.977 Base-Backbone interact. energy: -0.169 local terms energy: -107.474975 where: bonds (distance) C4'-P energy: -36.701 bonds (distance) P-C4' energy: -29.241 flat angles C4'-P-C4' energy: -27.108 flat angles P-C4'-P energy: -18.719 tors. eta vs tors. theta energy: 4.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -195.319114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.319114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.319114 (E_RNA) where: Base-Base interactions energy: -80.776 where: short stacking energy: -49.618 Base-Backbone interact. energy: -1.312 local terms energy: -113.231118 where: bonds (distance) C4'-P energy: -35.710 bonds (distance) P-C4' energy: -34.055 flat angles C4'-P-C4' energy: -23.832 flat angles P-C4'-P energy: -20.658 tors. eta vs tors. theta energy: 1.024 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: 6 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -171.615518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.615518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.615518 (E_RNA) where: Base-Base interactions energy: -53.967 where: short stacking energy: -50.247 Base-Backbone interact. energy: 0.876 local terms energy: -118.524598 where: bonds (distance) C4'-P energy: -36.598 bonds (distance) P-C4' energy: -36.900 flat angles C4'-P-C4' energy: -29.940 flat angles P-C4'-P energy: -22.555 tors. eta vs tors. theta energy: 7.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -743.227204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.227204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.227204 (E_RNA) where: Base-Base interactions energy: -516.017 where: short stacking energy: -220.117 Base-Backbone interact. energy: 0.517 local terms energy: -227.727037 where: bonds (distance) C4'-P energy: -31.280 bonds (distance) P-C4' energy: -45.888 flat angles C4'-P-C4' energy: -43.866 flat angles P-C4'-P energy: -38.040 tors. eta vs tors. theta energy: -68.653 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: 1 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -688.949576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.949576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.949576 (E_RNA) where: Base-Base interactions energy: -487.883 where: short stacking energy: -205.747 Base-Backbone interact. energy: -0.566 local terms energy: -200.500898 where: bonds (distance) C4'-P energy: -34.074 bonds (distance) P-C4' energy: -43.881 flat angles C4'-P-C4' energy: -45.001 flat angles P-C4'-P energy: -22.923 tors. eta vs tors. theta energy: -54.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -568.040124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.040124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.040124 (E_RNA) where: Base-Base interactions energy: -388.700 where: short stacking energy: -168.702 Base-Backbone interact. energy: -0.903 local terms energy: -178.436461 where: bonds (distance) C4'-P energy: -32.687 bonds (distance) P-C4' energy: -33.034 flat angles C4'-P-C4' energy: -39.994 flat angles P-C4'-P energy: -22.650 tors. eta vs tors. theta energy: -50.070 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: 64 Temperature: 1.050000 Total energy: -566.921145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.921145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.921145 (E_RNA) where: Base-Base interactions energy: -361.572 where: short stacking energy: -167.261 Base-Backbone interact. energy: -0.116 local terms energy: -205.233150 where: bonds (distance) C4'-P energy: -33.760 bonds (distance) P-C4' energy: -41.870 flat angles C4'-P-C4' energy: -46.075 flat angles P-C4'-P energy: -32.991 tors. eta vs tors. theta energy: -50.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -469.374096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.374096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.374096 (E_RNA) where: Base-Base interactions energy: -288.444 where: short stacking energy: -150.644 Base-Backbone interact. energy: -0.777 local terms energy: -180.153476 where: bonds (distance) C4'-P energy: -42.044 bonds (distance) P-C4' energy: -36.679 flat angles C4'-P-C4' energy: -39.652 flat angles P-C4'-P energy: -18.781 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: 6, replica: 3 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -400.609069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.609069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.609069 (E_RNA) where: Base-Base interactions energy: -239.483 where: short stacking energy: -123.445 Base-Backbone interact. energy: -0.985 local terms energy: -160.141433 where: bonds (distance) C4'-P energy: -38.980 bonds (distance) P-C4' energy: -38.655 flat angles C4'-P-C4' energy: -29.713 flat angles P-C4'-P energy: -18.241 tors. eta vs tors. theta energy: -34.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -370.000789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.000789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.000789 (E_RNA) where: Base-Base interactions energy: -221.887 where: short stacking energy: -104.417 Base-Backbone interact. energy: -1.014 local terms energy: -147.099667 where: bonds (distance) C4'-P energy: -45.027 bonds (distance) P-C4' energy: -34.570 flat angles C4'-P-C4' energy: -24.172 flat angles P-C4'-P energy: -22.853 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: 8, replica: 7 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -238.561472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.561472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.561472 (E_RNA) where: Base-Base interactions energy: -107.163 where: short stacking energy: -86.570 Base-Backbone interact. energy: 1.693 local terms energy: -133.090940 where: bonds (distance) C4'-P energy: -31.472 bonds (distance) P-C4' energy: -34.028 flat angles C4'-P-C4' energy: -37.639 flat angles P-C4'-P energy: -21.112 tors. eta vs tors. theta energy: -8.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -177.763924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.763924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.763924 (E_RNA) where: Base-Base interactions energy: -55.802 where: short stacking energy: -50.127 Base-Backbone interact. energy: 0.862 local terms energy: -122.823806 where: bonds (distance) C4'-P energy: -43.443 bonds (distance) P-C4' energy: -31.474 flat angles C4'-P-C4' energy: -36.670 flat angles P-C4'-P energy: -17.739 tors. eta vs tors. theta energy: 6.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -178.347218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.347218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.347218 (E_RNA) where: Base-Base interactions energy: -76.241 where: short stacking energy: -68.604 Base-Backbone interact. energy: 1.354 local terms energy: -103.460290 where: bonds (distance) C4'-P energy: -31.098 bonds (distance) P-C4' energy: -34.546 flat angles C4'-P-C4' energy: -20.566 flat angles P-C4'-P energy: -21.335 tors. eta vs tors. theta energy: 4.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -760.337135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.337135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.337135 (E_RNA) where: Base-Base interactions energy: -527.385 where: short stacking energy: -224.115 Base-Backbone interact. energy: -0.431 local terms energy: -232.521077 where: bonds (distance) C4'-P energy: -42.948 bonds (distance) P-C4' energy: -43.952 flat angles C4'-P-C4' energy: -48.078 flat angles P-C4'-P energy: -26.705 tors. eta vs tors. theta energy: -70.839 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: 1 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -670.735110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.735110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.735110 (E_RNA) where: Base-Base interactions energy: -460.287 where: short stacking energy: -186.774 Base-Backbone interact. energy: -0.333 local terms energy: -210.115965 where: bonds (distance) C4'-P energy: -37.313 bonds (distance) P-C4' energy: -38.338 flat angles C4'-P-C4' energy: -49.597 flat angles P-C4'-P energy: -29.067 tors. eta vs tors. theta energy: -55.801 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: 3, replica: 4 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -577.235584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.235584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.235584 (E_RNA) where: Base-Base interactions energy: -375.118 where: short stacking energy: -177.090 Base-Backbone interact. energy: -0.975 local terms energy: -201.142519 where: bonds (distance) C4'-P energy: -31.465 bonds (distance) P-C4' energy: -44.497 flat angles C4'-P-C4' energy: -45.611 flat angles P-C4'-P energy: -25.747 tors. eta vs tors. theta energy: -53.822 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: 8 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -541.230228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.230228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.230228 (E_RNA) where: Base-Base interactions energy: -359.528 where: short stacking energy: -177.133 Base-Backbone interact. energy: 0.274 local terms energy: -181.975780 where: bonds (distance) C4'-P energy: -29.038 bonds (distance) P-C4' energy: -31.359 flat angles C4'-P-C4' energy: -46.801 flat angles P-C4'-P energy: -30.427 tors. eta vs tors. theta energy: -44.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -498.103095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.103095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.103095 (E_RNA) where: Base-Base interactions energy: -326.597 where: short stacking energy: -178.608 Base-Backbone interact. energy: 0.272 local terms energy: -171.778212 where: bonds (distance) C4'-P energy: -31.151 bonds (distance) P-C4' energy: -36.467 flat angles C4'-P-C4' energy: -43.826 flat angles P-C4'-P energy: -19.849 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: 6, replica: 2 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -391.477237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.477237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.477237 (E_RNA) where: Base-Base interactions energy: -228.082 where: short stacking energy: -119.754 Base-Backbone interact. energy: -0.052 local terms energy: -163.343995 where: bonds (distance) C4'-P energy: -41.929 bonds (distance) P-C4' energy: -37.880 flat angles C4'-P-C4' energy: -33.042 flat angles P-C4'-P energy: -27.573 tors. eta vs tors. theta energy: -22.921 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: 65 Temperature: 1.200000 Total energy: -396.130676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.130676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.130676 (E_RNA) where: Base-Base interactions energy: -245.649 where: short stacking energy: -112.379 Base-Backbone interact. energy: -1.095 local terms energy: -149.386412 where: bonds (distance) C4'-P energy: -35.631 bonds (distance) P-C4' energy: -36.125 flat angles C4'-P-C4' energy: -29.708 flat angles P-C4'-P energy: -28.120 tors. eta vs tors. theta energy: -19.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -202.566044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.566044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.566044 (E_RNA) where: Base-Base interactions energy: -70.870 where: short stacking energy: -61.894 Base-Backbone interact. energy: 0.453 local terms energy: -132.149326 where: bonds (distance) C4'-P energy: -42.197 bonds (distance) P-C4' energy: -34.771 flat angles C4'-P-C4' energy: -31.114 flat angles P-C4'-P energy: -15.767 tors. eta vs tors. theta energy: -8.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -202.133308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.133308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.133308 (E_RNA) where: Base-Base interactions energy: -91.442 where: short stacking energy: -62.110 Base-Backbone interact. energy: -0.171 local terms energy: -110.520151 where: bonds (distance) C4'-P energy: -24.033 bonds (distance) P-C4' energy: -41.325 flat angles C4'-P-C4' energy: -36.205 flat angles P-C4'-P energy: -8.660 tors. eta vs tors. theta energy: -0.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -187.880478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.880478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.880478 (E_RNA) where: Base-Base interactions energy: -80.516 where: short stacking energy: -56.448 Base-Backbone interact. energy: 0.067 local terms energy: -107.431615 where: bonds (distance) C4'-P energy: -31.895 bonds (distance) P-C4' energy: -39.432 flat angles C4'-P-C4' energy: -37.629 flat angles P-C4'-P energy: -6.149 tors. eta vs tors. theta energy: 7.673 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: 66 Temperature: 0.900000 Total energy: -740.782545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.782545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.782545 (E_RNA) where: Base-Base interactions energy: -514.128 where: short stacking energy: -201.303 Base-Backbone interact. energy: -0.692 local terms energy: -225.962279 where: bonds (distance) C4'-P energy: -36.901 bonds (distance) P-C4' energy: -42.249 flat angles C4'-P-C4' energy: -47.555 flat angles P-C4'-P energy: -39.381 tors. eta vs tors. theta energy: -59.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -689.318447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.318447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.318447 (E_RNA) where: Base-Base interactions energy: -482.905 where: short stacking energy: -205.877 Base-Backbone interact. energy: -0.979 local terms energy: -205.434275 where: bonds (distance) C4'-P energy: -38.018 bonds (distance) P-C4' energy: -39.526 flat angles C4'-P-C4' energy: -36.001 flat angles P-C4'-P energy: -32.686 tors. eta vs tors. theta energy: -59.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -582.828649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.828649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.828649 (E_RNA) where: Base-Base interactions energy: -359.417 where: short stacking energy: -188.729 Base-Backbone interact. energy: -0.820 local terms energy: -222.591103 where: bonds (distance) C4'-P energy: -43.380 bonds (distance) P-C4' energy: -47.295 flat angles C4'-P-C4' energy: -40.049 flat angles P-C4'-P energy: -30.751 tors. eta vs tors. theta energy: -61.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -540.995019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.995019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.995019 (E_RNA) where: Base-Base interactions energy: -359.642 where: short stacking energy: -175.141 Base-Backbone interact. energy: 0.487 local terms energy: -181.839865 where: bonds (distance) C4'-P energy: -35.651 bonds (distance) P-C4' energy: -36.952 flat angles C4'-P-C4' energy: -36.233 flat angles P-C4'-P energy: -28.746 tors. eta vs tors. theta energy: -44.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -462.015150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.015150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.015150 (E_RNA) where: Base-Base interactions energy: -275.446 where: short stacking energy: -128.691 Base-Backbone interact. energy: -0.860 local terms energy: -185.709748 where: bonds (distance) C4'-P energy: -43.788 bonds (distance) P-C4' energy: -39.229 flat angles C4'-P-C4' energy: -42.815 flat angles P-C4'-P energy: -26.050 tors. eta vs tors. theta energy: -33.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -353.695023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.695023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.695023 (E_RNA) where: Base-Base interactions energy: -202.249 where: short stacking energy: -108.118 Base-Backbone interact. energy: -1.031 local terms energy: -150.415029 where: bonds (distance) C4'-P energy: -26.558 bonds (distance) P-C4' energy: -40.208 flat angles C4'-P-C4' energy: -39.357 flat angles P-C4'-P energy: -24.972 tors. eta vs tors. theta energy: -19.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -434.263668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.263668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.263668 (E_RNA) where: Base-Base interactions energy: -297.355 where: short stacking energy: -136.485 Base-Backbone interact. energy: 1.506 local terms energy: -138.414091 where: bonds (distance) C4'-P energy: -29.767 bonds (distance) P-C4' energy: -29.859 flat angles C4'-P-C4' energy: -33.240 flat angles P-C4'-P energy: -15.944 tors. eta vs tors. theta energy: -29.605 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: 8, replica: 6 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -203.662760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.662760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.662760 (E_RNA) where: Base-Base interactions energy: -76.704 where: short stacking energy: -70.346 Base-Backbone interact. energy: -0.421 local terms energy: -126.537929 where: bonds (distance) C4'-P energy: -29.647 bonds (distance) P-C4' energy: -45.355 flat angles C4'-P-C4' energy: -28.517 flat angles P-C4'-P energy: -26.007 tors. eta vs tors. theta energy: 2.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -181.569619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.569619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.569619 (E_RNA) where: Base-Base interactions energy: -61.097 where: short stacking energy: -53.682 Base-Backbone interact. energy: 6.493 local terms energy: -126.965383 where: bonds (distance) C4'-P energy: -29.676 bonds (distance) P-C4' energy: -39.299 flat angles C4'-P-C4' energy: -27.651 flat angles P-C4'-P energy: -26.666 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: 10, replica: 7 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -170.692353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.692353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.692353 (E_RNA) where: Base-Base interactions energy: -59.203 where: short stacking energy: -45.140 Base-Backbone interact. energy: -1.002 local terms energy: -110.487472 where: bonds (distance) C4'-P energy: -23.019 bonds (distance) P-C4' energy: -36.142 flat angles C4'-P-C4' energy: -29.363 flat angles P-C4'-P energy: -15.543 tors. eta vs tors. theta energy: -6.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -740.805786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.805786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.805786 (E_RNA) where: Base-Base interactions energy: -514.778 where: short stacking energy: -204.651 Base-Backbone interact. energy: -2.023 local terms energy: -224.005249 where: bonds (distance) C4'-P energy: -33.981 bonds (distance) P-C4' energy: -43.741 flat angles C4'-P-C4' energy: -49.486 flat angles P-C4'-P energy: -32.553 tors. eta vs tors. theta energy: -64.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -682.169062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.169062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.169062 (E_RNA) where: Base-Base interactions energy: -474.420 where: short stacking energy: -199.430 Base-Backbone interact. energy: -0.553 local terms energy: -207.196217 where: bonds (distance) C4'-P energy: -37.708 bonds (distance) P-C4' energy: -39.854 flat angles C4'-P-C4' energy: -43.459 flat angles P-C4'-P energy: -28.349 tors. eta vs tors. theta energy: -57.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -575.720210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.720210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.720210 (E_RNA) where: Base-Base interactions energy: -381.966 where: short stacking energy: -185.250 Base-Backbone interact. energy: -1.261 local terms energy: -192.493388 where: bonds (distance) C4'-P energy: -39.269 bonds (distance) P-C4' energy: -35.385 flat angles C4'-P-C4' energy: -38.947 flat angles P-C4'-P energy: -26.578 tors. eta vs tors. theta energy: -52.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -546.528778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.528778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.528778 (E_RNA) where: Base-Base interactions energy: -360.011 where: short stacking energy: -159.011 Base-Backbone interact. energy: -0.047 local terms energy: -186.470501 where: bonds (distance) C4'-P energy: -30.446 bonds (distance) P-C4' energy: -44.329 flat angles C4'-P-C4' energy: -37.664 flat angles P-C4'-P energy: -26.161 tors. eta vs tors. theta energy: -47.870 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: 10 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -426.264696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.264696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.264696 (E_RNA) where: Base-Base interactions energy: -263.029 where: short stacking energy: -143.163 Base-Backbone interact. energy: 1.516 local terms energy: -164.751480 where: bonds (distance) C4'-P energy: -40.442 bonds (distance) P-C4' energy: -36.024 flat angles C4'-P-C4' energy: -30.392 flat angles P-C4'-P energy: -27.619 tors. eta vs tors. theta energy: -30.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -468.122845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.122845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.122845 (E_RNA) where: Base-Base interactions energy: -294.931 where: short stacking energy: -140.263 Base-Backbone interact. energy: -0.483 local terms energy: -172.709485 where: bonds (distance) C4'-P energy: -32.137 bonds (distance) P-C4' energy: -35.945 flat angles C4'-P-C4' energy: -42.676 flat angles P-C4'-P energy: -22.521 tors. eta vs tors. theta energy: -39.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -361.519596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.519596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.519596 (E_RNA) where: Base-Base interactions energy: -226.211 where: short stacking energy: -105.763 Base-Backbone interact. energy: 0.458 local terms energy: -135.766328 where: bonds (distance) C4'-P energy: -36.034 bonds (distance) P-C4' energy: -36.667 flat angles C4'-P-C4' energy: -34.329 flat angles P-C4'-P energy: -14.909 tors. eta vs tors. theta energy: -13.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -219.474096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.474096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.474096 (E_RNA) where: Base-Base interactions energy: -88.352 where: short stacking energy: -78.515 Base-Backbone interact. energy: 0.146 local terms energy: -131.268782 where: bonds (distance) C4'-P energy: -27.934 bonds (distance) P-C4' energy: -36.282 flat angles C4'-P-C4' energy: -32.299 flat angles P-C4'-P energy: -23.163 tors. eta vs tors. theta energy: -11.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -197.352898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.352898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.352898 (E_RNA) where: Base-Base interactions energy: -71.554 where: short stacking energy: -71.495 Base-Backbone interact. energy: -0.436 local terms energy: -125.363093 where: bonds (distance) C4'-P energy: -31.024 bonds (distance) P-C4' energy: -36.126 flat angles C4'-P-C4' energy: -34.667 flat angles P-C4'-P energy: -18.717 tors. eta vs tors. theta energy: -4.828 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: 7 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -179.881533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.881533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.881533 (E_RNA) where: Base-Base interactions energy: -66.548 where: short stacking energy: -67.848 Base-Backbone interact. energy: 0.137 local terms energy: -113.470594 where: bonds (distance) C4'-P energy: -36.589 bonds (distance) P-C4' energy: -24.271 flat angles C4'-P-C4' energy: -30.619 flat angles P-C4'-P energy: -17.905 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: 5 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -722.097662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.097662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.097662 (E_RNA) where: Base-Base interactions energy: -506.793 where: short stacking energy: -206.628 Base-Backbone interact. energy: 3.260 local terms energy: -218.565415 where: bonds (distance) C4'-P energy: -42.028 bonds (distance) P-C4' energy: -41.586 flat angles C4'-P-C4' energy: -41.853 flat angles P-C4'-P energy: -33.872 tors. eta vs tors. theta energy: -59.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -674.708449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.708449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.708449 (E_RNA) where: Base-Base interactions energy: -456.307 where: short stacking energy: -182.910 Base-Backbone interact. energy: -1.237 local terms energy: -217.164590 where: bonds (distance) C4'-P energy: -36.971 bonds (distance) P-C4' energy: -39.674 flat angles C4'-P-C4' energy: -41.015 flat angles P-C4'-P energy: -37.710 tors. eta vs tors. theta energy: -61.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -567.565895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.565895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.565895 (E_RNA) where: Base-Base interactions energy: -368.269 where: short stacking energy: -175.483 Base-Backbone interact. energy: -0.641 local terms energy: -198.655497 where: bonds (distance) C4'-P energy: -40.242 bonds (distance) P-C4' energy: -34.257 flat angles C4'-P-C4' energy: -43.286 flat angles P-C4'-P energy: -29.742 tors. eta vs tors. theta energy: -51.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -536.234289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.234289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.234289 (E_RNA) where: Base-Base interactions energy: -338.133 where: short stacking energy: -175.160 Base-Backbone interact. energy: 0.842 local terms energy: -198.943678 where: bonds (distance) C4'-P energy: -40.818 bonds (distance) P-C4' energy: -39.877 flat angles C4'-P-C4' energy: -44.252 flat angles P-C4'-P energy: -26.383 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: 5, replica: 3 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -480.091681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.091681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.091681 (E_RNA) where: Base-Base interactions energy: -295.031 where: short stacking energy: -139.991 Base-Backbone interact. energy: -0.977 local terms energy: -184.084378 where: bonds (distance) C4'-P energy: -28.669 bonds (distance) P-C4' energy: -44.881 flat angles C4'-P-C4' energy: -42.612 flat angles P-C4'-P energy: -24.392 tors. eta vs tors. theta energy: -43.530 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: 10 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -423.193353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.193353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.193353 (E_RNA) where: Base-Base interactions energy: -275.150 where: short stacking energy: -125.668 Base-Backbone interact. energy: -0.246 local terms energy: -147.796952 where: bonds (distance) C4'-P energy: -29.998 bonds (distance) P-C4' energy: -37.554 flat angles C4'-P-C4' energy: -28.227 flat angles P-C4'-P energy: -17.640 tors. eta vs tors. theta energy: -34.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -336.245311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.245311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.245311 (E_RNA) where: Base-Base interactions energy: -178.293 where: short stacking energy: -84.241 Base-Backbone interact. energy: 0.111 local terms energy: -158.063589 where: bonds (distance) C4'-P energy: -43.141 bonds (distance) P-C4' energy: -40.939 flat angles C4'-P-C4' energy: -37.937 flat angles P-C4'-P energy: -19.202 tors. eta vs tors. theta energy: -16.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -248.105853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.105853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.105853 (E_RNA) where: Base-Base interactions energy: -110.144 where: short stacking energy: -58.350 Base-Backbone interact. energy: 0.838 local terms energy: -138.799594 where: bonds (distance) C4'-P energy: -37.195 bonds (distance) P-C4' energy: -38.054 flat angles C4'-P-C4' energy: -35.323 flat angles P-C4'-P energy: -20.985 tors. eta vs tors. theta energy: -7.242 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: 7 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -199.121998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.121998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.121998 (E_RNA) where: Base-Base interactions energy: -80.869 where: short stacking energy: -61.255 Base-Backbone interact. energy: -1.429 local terms energy: -116.823477 where: bonds (distance) C4'-P energy: -37.912 bonds (distance) P-C4' energy: -45.843 flat angles C4'-P-C4' energy: -32.674 flat angles P-C4'-P energy: -10.654 tors. eta vs tors. theta energy: 10.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -167.350431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.350431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.350431 (E_RNA) where: Base-Base interactions energy: -57.125 where: short stacking energy: -43.507 Base-Backbone interact. energy: 2.618 local terms energy: -112.843755 where: bonds (distance) C4'-P energy: -31.262 bonds (distance) P-C4' energy: -35.683 flat angles C4'-P-C4' energy: -32.853 flat angles P-C4'-P energy: -23.279 tors. eta vs tors. theta energy: 10.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -726.820023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.820023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.820023 (E_RNA) where: Base-Base interactions energy: -504.093 where: short stacking energy: -199.104 Base-Backbone interact. energy: -1.662 local terms energy: -221.065722 where: bonds (distance) C4'-P energy: -38.467 bonds (distance) P-C4' energy: -40.731 flat angles C4'-P-C4' energy: -47.037 flat angles P-C4'-P energy: -31.321 tors. eta vs tors. theta energy: -63.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -666.676003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.676003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.676003 (E_RNA) where: Base-Base interactions energy: -446.902 where: short stacking energy: -173.499 Base-Backbone interact. energy: -2.324 local terms energy: -217.449233 where: bonds (distance) C4'-P energy: -45.005 bonds (distance) P-C4' energy: -40.727 flat angles C4'-P-C4' energy: -45.427 flat angles P-C4'-P energy: -33.231 tors. eta vs tors. theta energy: -53.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -575.963150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.963150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.963150 (E_RNA) where: Base-Base interactions energy: -363.563 where: short stacking energy: -169.487 Base-Backbone interact. energy: -0.147 local terms energy: -212.253187 where: bonds (distance) C4'-P energy: -35.399 bonds (distance) P-C4' energy: -48.502 flat angles C4'-P-C4' energy: -43.377 flat angles P-C4'-P energy: -29.024 tors. eta vs tors. theta energy: -55.952 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: 8 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -526.072171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.072171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.072171 (E_RNA) where: Base-Base interactions energy: -336.745 where: short stacking energy: -168.996 Base-Backbone interact. energy: -0.436 local terms energy: -188.891705 where: bonds (distance) C4'-P energy: -35.514 bonds (distance) P-C4' energy: -36.385 flat angles C4'-P-C4' energy: -45.951 flat angles P-C4'-P energy: -26.852 tors. eta vs tors. theta energy: -44.189 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: 5, replica: 3 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -498.777144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.777144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.777144 (E_RNA) where: Base-Base interactions energy: -324.046 where: short stacking energy: -142.832 Base-Backbone interact. energy: -0.211 local terms energy: -174.519797 where: bonds (distance) C4'-P energy: -34.227 bonds (distance) P-C4' energy: -33.948 flat angles C4'-P-C4' energy: -39.555 flat angles P-C4'-P energy: -26.554 tors. eta vs tors. theta energy: -40.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -440.090669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.090669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.090669 (E_RNA) where: Base-Base interactions energy: -274.252 where: short stacking energy: -140.785 Base-Backbone interact. energy: 1.490 local terms energy: -167.328336 where: bonds (distance) C4'-P energy: -36.832 bonds (distance) P-C4' energy: -38.762 flat angles C4'-P-C4' energy: -34.195 flat angles P-C4'-P energy: -24.053 tors. eta vs tors. theta energy: -33.486 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: 7, replica: 2 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -356.615275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.615275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.615275 (E_RNA) where: Base-Base interactions energy: -193.846 where: short stacking energy: -104.225 Base-Backbone interact. energy: -0.230 local terms energy: -162.538490 where: bonds (distance) C4'-P energy: -37.692 bonds (distance) P-C4' energy: -45.121 flat angles C4'-P-C4' energy: -34.270 flat angles P-C4'-P energy: -15.409 tors. eta vs tors. theta energy: -30.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -270.061812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.061812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.061812 (E_RNA) where: Base-Base interactions energy: -141.649 where: short stacking energy: -81.450 Base-Backbone interact. energy: 0.443 local terms energy: -128.856283 where: bonds (distance) C4'-P energy: -32.950 bonds (distance) P-C4' energy: -34.647 flat angles C4'-P-C4' energy: -31.662 flat angles P-C4'-P energy: -22.951 tors. eta vs tors. theta energy: -6.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -209.125611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.125611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.125611 (E_RNA) where: Base-Base interactions energy: -96.720 where: short stacking energy: -60.801 Base-Backbone interact. energy: 0.755 local terms energy: -113.160569 where: bonds (distance) C4'-P energy: -31.516 bonds (distance) P-C4' energy: -37.452 flat angles C4'-P-C4' energy: -23.677 flat angles P-C4'-P energy: -17.667 tors. eta vs tors. theta energy: -2.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -183.335406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.335406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.335406 (E_RNA) where: Base-Base interactions energy: -58.165 where: short stacking energy: -52.966 Base-Backbone interact. energy: 1.863 local terms energy: -127.032957 where: bonds (distance) C4'-P energy: -32.111 bonds (distance) P-C4' energy: -44.316 flat angles C4'-P-C4' energy: -26.782 flat angles P-C4'-P energy: -22.479 tors. eta vs tors. theta energy: -1.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -720.434291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.434291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.434291 (E_RNA) where: Base-Base interactions energy: -508.074 where: short stacking energy: -205.989 Base-Backbone interact. energy: -2.036 local terms energy: -210.323418 where: bonds (distance) C4'-P energy: -36.785 bonds (distance) P-C4' energy: -33.244 flat angles C4'-P-C4' energy: -47.393 flat angles P-C4'-P energy: -33.068 tors. eta vs tors. theta energy: -59.833 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: 1 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -684.353729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.353729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.353729 (E_RNA) where: Base-Base interactions energy: -466.706 where: short stacking energy: -199.593 Base-Backbone interact. energy: -1.151 local terms energy: -216.496303 where: bonds (distance) C4'-P energy: -43.890 bonds (distance) P-C4' energy: -41.936 flat angles C4'-P-C4' energy: -36.617 flat angles P-C4'-P energy: -32.858 tors. eta vs tors. theta energy: -61.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -600.439981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.439981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.439981 (E_RNA) where: Base-Base interactions energy: -381.710 where: short stacking energy: -173.357 Base-Backbone interact. energy: -1.141 local terms energy: -217.588444 where: bonds (distance) C4'-P energy: -41.422 bonds (distance) P-C4' energy: -46.261 flat angles C4'-P-C4' energy: -37.318 flat angles P-C4'-P energy: -34.009 tors. eta vs tors. theta energy: -58.579 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: 8 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -563.051405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.051405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.051405 (E_RNA) where: Base-Base interactions energy: -359.546 where: short stacking energy: -168.245 Base-Backbone interact. energy: -2.234 local terms energy: -201.271560 where: bonds (distance) C4'-P energy: -41.353 bonds (distance) P-C4' energy: -38.778 flat angles C4'-P-C4' energy: -41.949 flat angles P-C4'-P energy: -28.006 tors. eta vs tors. theta energy: -51.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -484.359401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.359401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.359401 (E_RNA) where: Base-Base interactions energy: -313.425 where: short stacking energy: -143.277 Base-Backbone interact. energy: -0.633 local terms energy: -170.301025 where: bonds (distance) C4'-P energy: -34.165 bonds (distance) P-C4' energy: -40.123 flat angles C4'-P-C4' energy: -39.813 flat angles P-C4'-P energy: -18.086 tors. eta vs tors. theta energy: -38.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -496.954045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.954045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.954045 (E_RNA) where: Base-Base interactions energy: -322.774 where: short stacking energy: -157.184 Base-Backbone interact. energy: -0.290 local terms energy: -173.889750 where: bonds (distance) C4'-P energy: -36.151 bonds (distance) P-C4' energy: -37.797 flat angles C4'-P-C4' energy: -34.965 flat angles P-C4'-P energy: -24.136 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: 7, replica: 2 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -338.757103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.757103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.757103 (E_RNA) where: Base-Base interactions energy: -177.471 where: short stacking energy: -94.546 Base-Backbone interact. energy: -0.947 local terms energy: -160.339303 where: bonds (distance) C4'-P energy: -31.620 bonds (distance) P-C4' energy: -48.851 flat angles C4'-P-C4' energy: -37.923 flat angles P-C4'-P energy: -19.001 tors. eta vs tors. theta energy: -22.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -263.806778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.806778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.806778 (E_RNA) where: Base-Base interactions energy: -119.927 where: short stacking energy: -67.695 Base-Backbone interact. energy: -1.163 local terms energy: -142.717077 where: bonds (distance) C4'-P energy: -33.165 bonds (distance) P-C4' energy: -40.268 flat angles C4'-P-C4' energy: -34.068 flat angles P-C4'-P energy: -20.115 tors. eta vs tors. theta energy: -15.100 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: 6 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -192.884887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.884887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.884887 (E_RNA) where: Base-Base interactions energy: -49.717 where: short stacking energy: -43.936 Base-Backbone interact. energy: 1.378 local terms energy: -144.546210 where: bonds (distance) C4'-P energy: -37.531 bonds (distance) P-C4' energy: -44.055 flat angles C4'-P-C4' energy: -37.470 flat angles P-C4'-P energy: -27.306 tors. eta vs tors. theta energy: 1.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -210.603335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.603335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.603335 (E_RNA) where: Base-Base interactions energy: -90.821 where: short stacking energy: -65.991 Base-Backbone interact. energy: -1.125 local terms energy: -118.657143 where: bonds (distance) C4'-P energy: -29.291 bonds (distance) P-C4' energy: -32.572 flat angles C4'-P-C4' energy: -31.861 flat angles P-C4'-P energy: -15.956 tors. eta vs tors. theta energy: -8.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -737.849630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.849630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.849630 (E_RNA) where: Base-Base interactions energy: -509.741 where: short stacking energy: -210.239 Base-Backbone interact. energy: -1.118 local terms energy: -226.990318 where: bonds (distance) C4'-P energy: -40.988 bonds (distance) P-C4' energy: -42.684 flat angles C4'-P-C4' energy: -46.643 flat angles P-C4'-P energy: -32.169 tors. eta vs tors. theta energy: -64.507 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: 1 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -709.494015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.494015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.494015 (E_RNA) where: Base-Base interactions energy: -476.356 where: short stacking energy: -215.394 Base-Backbone interact. energy: -0.663 local terms energy: -232.474631 where: bonds (distance) C4'-P energy: -40.723 bonds (distance) P-C4' energy: -39.118 flat angles C4'-P-C4' energy: -50.242 flat angles P-C4'-P energy: -32.637 tors. eta vs tors. theta energy: -69.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -592.770710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.770710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.770710 (E_RNA) where: Base-Base interactions energy: -386.306 where: short stacking energy: -181.963 Base-Backbone interact. energy: -0.123 local terms energy: -206.342360 where: bonds (distance) C4'-P energy: -43.660 bonds (distance) P-C4' energy: -35.831 flat angles C4'-P-C4' energy: -43.953 flat angles P-C4'-P energy: -27.695 tors. eta vs tors. theta energy: -55.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -539.839534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.839534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.839534 (E_RNA) where: Base-Base interactions energy: -360.493 where: short stacking energy: -174.507 Base-Backbone interact. energy: -1.268 local terms energy: -178.078273 where: bonds (distance) C4'-P energy: -36.137 bonds (distance) P-C4' energy: -32.185 flat angles C4'-P-C4' energy: -35.591 flat angles P-C4'-P energy: -25.511 tors. eta vs tors. theta energy: -48.654 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: 5, replica: 3 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -501.576459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.576459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.576459 (E_RNA) where: Base-Base interactions energy: -329.913 where: short stacking energy: -134.603 Base-Backbone interact. energy: 2.415 local terms energy: -174.078519 where: bonds (distance) C4'-P energy: -35.353 bonds (distance) P-C4' energy: -34.471 flat angles C4'-P-C4' energy: -47.489 flat angles P-C4'-P energy: -20.339 tors. eta vs tors. theta energy: -36.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -490.470071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.470071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.470071 (E_RNA) where: Base-Base interactions energy: -297.288 where: short stacking energy: -140.435 Base-Backbone interact. energy: -1.549 local terms energy: -191.632367 where: bonds (distance) C4'-P energy: -41.970 bonds (distance) P-C4' energy: -38.014 flat angles C4'-P-C4' energy: -38.293 flat angles P-C4'-P energy: -27.942 tors. eta vs tors. theta energy: -45.414 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: 2 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -336.508726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.508726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.508726 (E_RNA) where: Base-Base interactions energy: -210.667 where: short stacking energy: -107.693 Base-Backbone interact. energy: 2.462 local terms energy: -128.304317 where: bonds (distance) C4'-P energy: -25.769 bonds (distance) P-C4' energy: -37.895 flat angles C4'-P-C4' energy: -29.880 flat angles P-C4'-P energy: -9.634 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: 8, replica: 9 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -234.329025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.329025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.329025 (E_RNA) where: Base-Base interactions energy: -103.677 where: short stacking energy: -80.341 Base-Backbone interact. energy: -1.018 local terms energy: -129.633700 where: bonds (distance) C4'-P energy: -27.641 bonds (distance) P-C4' energy: -37.976 flat angles C4'-P-C4' energy: -32.622 flat angles P-C4'-P energy: -22.796 tors. eta vs tors. theta energy: -8.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -218.691340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.691340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.691340 (E_RNA) where: Base-Base interactions energy: -88.815 where: short stacking energy: -56.653 Base-Backbone interact. energy: -0.771 local terms energy: -129.105318 where: bonds (distance) C4'-P energy: -36.830 bonds (distance) P-C4' energy: -34.328 flat angles C4'-P-C4' energy: -32.519 flat angles P-C4'-P energy: -19.462 tors. eta vs tors. theta energy: -5.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -209.189290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.189290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.189290 (E_RNA) where: Base-Base interactions energy: -87.122 where: short stacking energy: -62.585 Base-Backbone interact. energy: -2.334 local terms energy: -119.732401 where: bonds (distance) C4'-P energy: -27.241 bonds (distance) P-C4' energy: -37.458 flat angles C4'-P-C4' energy: -30.314 flat angles P-C4'-P energy: -20.182 tors. eta vs tors. theta energy: -4.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -725.308638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.308638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.308638 (E_RNA) where: Base-Base interactions energy: -496.770 where: short stacking energy: -212.902 Base-Backbone interact. energy: -1.961 local terms energy: -226.577816 where: bonds (distance) C4'-P energy: -43.778 bonds (distance) P-C4' energy: -40.534 flat angles C4'-P-C4' energy: -47.794 flat angles P-C4'-P energy: -28.079 tors. eta vs tors. theta energy: -66.393 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: 2, replica: 5 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -716.214358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.214358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.214358 (E_RNA) where: Base-Base interactions energy: -498.661 where: short stacking energy: -199.287 Base-Backbone interact. energy: -1.237 local terms energy: -216.316939 where: bonds (distance) C4'-P energy: -39.353 bonds (distance) P-C4' energy: -33.845 flat angles C4'-P-C4' energy: -46.784 flat angles P-C4'-P energy: -32.311 tors. eta vs tors. theta energy: -64.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -618.428051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.428051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.428051 (E_RNA) where: Base-Base interactions energy: -405.795 where: short stacking energy: -191.331 Base-Backbone interact. energy: -0.885 local terms energy: -211.748372 where: bonds (distance) C4'-P energy: -42.004 bonds (distance) P-C4' energy: -37.458 flat angles C4'-P-C4' energy: -46.500 flat angles P-C4'-P energy: -30.001 tors. eta vs tors. theta energy: -55.784 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: 8 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -515.886162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.886162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.886162 (E_RNA) where: Base-Base interactions energy: -331.759 where: short stacking energy: -161.423 Base-Backbone interact. energy: -0.101 local terms energy: -184.025421 where: bonds (distance) C4'-P energy: -44.042 bonds (distance) P-C4' energy: -33.278 flat angles C4'-P-C4' energy: -40.451 flat angles P-C4'-P energy: -22.930 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: 5, replica: 3 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -486.619600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.619600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.619600 (E_RNA) where: Base-Base interactions energy: -316.168 where: short stacking energy: -151.409 Base-Backbone interact. energy: 0.375 local terms energy: -170.827225 where: bonds (distance) C4'-P energy: -41.075 bonds (distance) P-C4' energy: -36.428 flat angles C4'-P-C4' energy: -30.578 flat angles P-C4'-P energy: -25.460 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: 10 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -477.119474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.119474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.119474 (E_RNA) where: Base-Base interactions energy: -310.603 where: short stacking energy: -149.895 Base-Backbone interact. energy: -0.432 local terms energy: -166.084612 where: bonds (distance) C4'-P energy: -26.796 bonds (distance) P-C4' energy: -40.033 flat angles C4'-P-C4' energy: -39.847 flat angles P-C4'-P energy: -21.114 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: 7, replica: 2 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -360.777912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.777912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.777912 (E_RNA) where: Base-Base interactions energy: -210.614 where: short stacking energy: -104.375 Base-Backbone interact. energy: 2.310 local terms energy: -152.473073 where: bonds (distance) C4'-P energy: -43.241 bonds (distance) P-C4' energy: -35.002 flat angles C4'-P-C4' energy: -37.722 flat angles P-C4'-P energy: -25.872 tors. eta vs tors. theta energy: -10.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -218.090445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.090445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.090445 (E_RNA) where: Base-Base interactions energy: -97.641 where: short stacking energy: -69.821 Base-Backbone interact. energy: 0.912 local terms energy: -121.360819 where: bonds (distance) C4'-P energy: -32.742 bonds (distance) P-C4' energy: -34.049 flat angles C4'-P-C4' energy: -32.805 flat angles P-C4'-P energy: -22.274 tors. eta vs tors. theta energy: 0.508 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: 7 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -212.375206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.375206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.375206 (E_RNA) where: Base-Base interactions energy: -79.130 where: short stacking energy: -64.698 Base-Backbone interact. energy: -0.388 local terms energy: -132.856658 where: bonds (distance) C4'-P energy: -42.486 bonds (distance) P-C4' energy: -39.743 flat angles C4'-P-C4' energy: -34.724 flat angles P-C4'-P energy: -19.431 tors. eta vs tors. theta energy: 3.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -174.459167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.459167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.459167 (E_RNA) where: Base-Base interactions energy: -54.053 where: short stacking energy: -48.557 Base-Backbone interact. energy: -0.315 local terms energy: -120.091469 where: bonds (distance) C4'-P energy: -30.758 bonds (distance) P-C4' energy: -42.925 flat angles C4'-P-C4' energy: -23.619 flat angles P-C4'-P energy: -19.646 tors. eta vs tors. theta energy: -3.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -739.066186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.066186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.066186 (E_RNA) where: Base-Base interactions energy: -508.502 where: short stacking energy: -214.255 Base-Backbone interact. energy: -2.589 local terms energy: -227.976031 where: bonds (distance) C4'-P energy: -35.764 bonds (distance) P-C4' energy: -39.874 flat angles C4'-P-C4' energy: -45.565 flat angles P-C4'-P energy: -36.631 tors. eta vs tors. theta energy: -70.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -713.291106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.291106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.291106 (E_RNA) where: Base-Base interactions energy: -494.911 where: short stacking energy: -206.978 Base-Backbone interact. energy: -0.444 local terms energy: -217.935582 where: bonds (distance) C4'-P energy: -40.787 bonds (distance) P-C4' energy: -38.866 flat angles C4'-P-C4' energy: -45.576 flat angles P-C4'-P energy: -30.122 tors. eta vs tors. theta energy: -62.585 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: 4 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -618.157027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.157027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.157027 (E_RNA) where: Base-Base interactions energy: -418.593 where: short stacking energy: -182.818 Base-Backbone interact. energy: -0.324 local terms energy: -199.240462 where: bonds (distance) C4'-P energy: -33.863 bonds (distance) P-C4' energy: -39.208 flat angles C4'-P-C4' energy: -44.355 flat angles P-C4'-P energy: -24.374 tors. eta vs tors. theta energy: -57.441 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: 73 Temperature: 1.050000 Total energy: -581.136362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.136362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.136362 (E_RNA) where: Base-Base interactions energy: -382.276 where: short stacking energy: -180.852 Base-Backbone interact. energy: -1.076 local terms energy: -197.784472 where: bonds (distance) C4'-P energy: -40.772 bonds (distance) P-C4' energy: -41.924 flat angles C4'-P-C4' energy: -38.898 flat angles P-C4'-P energy: -21.339 tors. eta vs tors. theta energy: -54.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -517.564815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.564815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.564815 (E_RNA) where: Base-Base interactions energy: -326.809 where: short stacking energy: -163.558 Base-Backbone interact. energy: 0.535 local terms energy: -191.290535 where: bonds (distance) C4'-P energy: -33.667 bonds (distance) P-C4' energy: -38.362 flat angles C4'-P-C4' energy: -41.419 flat angles P-C4'-P energy: -29.354 tors. eta vs tors. theta energy: -48.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -484.289977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.289977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.289977 (E_RNA) where: Base-Base interactions energy: -310.219 where: short stacking energy: -146.753 Base-Backbone interact. energy: 2.401 local terms energy: -176.471930 where: bonds (distance) C4'-P energy: -35.364 bonds (distance) P-C4' energy: -38.494 flat angles C4'-P-C4' energy: -34.296 flat angles P-C4'-P energy: -30.890 tors. eta vs tors. theta energy: -37.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -332.117490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.117490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.117490 (E_RNA) where: Base-Base interactions energy: -181.361 where: short stacking energy: -100.821 Base-Backbone interact. energy: -0.084 local terms energy: -150.672402 where: bonds (distance) C4'-P energy: -41.742 bonds (distance) P-C4' energy: -38.587 flat angles C4'-P-C4' energy: -26.554 flat angles P-C4'-P energy: -28.017 tors. eta vs tors. theta energy: -15.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -214.395729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.395729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.395729 (E_RNA) where: Base-Base interactions energy: -76.696 where: short stacking energy: -67.626 Base-Backbone interact. energy: -0.384 local terms energy: -137.316249 where: bonds (distance) C4'-P energy: -35.835 bonds (distance) P-C4' energy: -38.281 flat angles C4'-P-C4' energy: -34.363 flat angles P-C4'-P energy: -22.210 tors. eta vs tors. theta energy: -6.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -198.097939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.097939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.097939 (E_RNA) where: Base-Base interactions energy: -74.703 where: short stacking energy: -56.733 Base-Backbone interact. energy: -0.704 local terms energy: -122.690640 where: bonds (distance) C4'-P energy: -40.999 bonds (distance) P-C4' energy: -40.570 flat angles C4'-P-C4' energy: -28.413 flat angles P-C4'-P energy: -12.506 tors. eta vs tors. theta energy: -0.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -195.487023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.487023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.487023 (E_RNA) where: Base-Base interactions energy: -75.198 where: short stacking energy: -69.312 Base-Backbone interact. energy: -1.864 local terms energy: -118.424934 where: bonds (distance) C4'-P energy: -33.172 bonds (distance) P-C4' energy: -20.220 flat angles C4'-P-C4' energy: -32.005 flat angles P-C4'-P energy: -21.772 tors. eta vs tors. theta energy: -11.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -721.312926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.312926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.312926 (E_RNA) where: Base-Base interactions energy: -493.782 where: short stacking energy: -205.276 Base-Backbone interact. energy: 1.061 local terms energy: -228.591812 where: bonds (distance) C4'-P energy: -44.793 bonds (distance) P-C4' energy: -47.436 flat angles C4'-P-C4' energy: -43.909 flat angles P-C4'-P energy: -24.703 tors. eta vs tors. theta energy: -67.751 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: 1 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -718.530715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.530715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.530715 (E_RNA) where: Base-Base interactions energy: -495.659 where: short stacking energy: -213.618 Base-Backbone interact. energy: -1.463 local terms energy: -221.408671 where: bonds (distance) C4'-P energy: -38.703 bonds (distance) P-C4' energy: -41.963 flat angles C4'-P-C4' energy: -45.801 flat angles P-C4'-P energy: -32.443 tors. eta vs tors. theta energy: -62.499 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: 4 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -618.189126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.189126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.189126 (E_RNA) where: Base-Base interactions energy: -407.471 where: short stacking energy: -188.280 Base-Backbone interact. energy: -0.244 local terms energy: -210.473589 where: bonds (distance) C4'-P energy: -39.490 bonds (distance) P-C4' energy: -40.115 flat angles C4'-P-C4' energy: -46.030 flat angles P-C4'-P energy: -27.318 tors. eta vs tors. theta energy: -57.520 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: 8 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -537.745713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.745713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.745713 (E_RNA) where: Base-Base interactions energy: -352.668 where: short stacking energy: -165.264 Base-Backbone interact. energy: -0.881 local terms energy: -184.196929 where: bonds (distance) C4'-P energy: -39.346 bonds (distance) P-C4' energy: -39.676 flat angles C4'-P-C4' energy: -37.502 flat angles P-C4'-P energy: -25.676 tors. eta vs tors. theta energy: -41.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -484.723440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.723440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.723440 (E_RNA) where: Base-Base interactions energy: -307.149 where: short stacking energy: -153.485 Base-Backbone interact. energy: -0.596 local terms energy: -176.978591 where: bonds (distance) C4'-P energy: -36.356 bonds (distance) P-C4' energy: -35.890 flat angles C4'-P-C4' energy: -38.947 flat angles P-C4'-P energy: -29.865 tors. eta vs tors. theta energy: -35.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -456.446389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.446389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.446389 (E_RNA) where: Base-Base interactions energy: -279.399 where: short stacking energy: -134.359 Base-Backbone interact. energy: -0.113 local terms energy: -176.933905 where: bonds (distance) C4'-P energy: -33.308 bonds (distance) P-C4' energy: -37.439 flat angles C4'-P-C4' energy: -36.968 flat angles P-C4'-P energy: -27.105 tors. eta vs tors. theta energy: -42.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -295.579463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.579463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.579463 (E_RNA) where: Base-Base interactions energy: -171.902 where: short stacking energy: -81.382 Base-Backbone interact. energy: -0.685 local terms energy: -122.991670 where: bonds (distance) C4'-P energy: -26.653 bonds (distance) P-C4' energy: -42.450 flat angles C4'-P-C4' energy: -28.968 flat angles P-C4'-P energy: -20.663 tors. eta vs tors. theta energy: -4.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -200.093821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.093821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.093821 (E_RNA) where: Base-Base interactions energy: -74.034 where: short stacking energy: -68.070 Base-Backbone interact. energy: -0.797 local terms energy: -125.262229 where: bonds (distance) C4'-P energy: -29.169 bonds (distance) P-C4' energy: -39.165 flat angles C4'-P-C4' energy: -24.327 flat angles P-C4'-P energy: -22.439 tors. eta vs tors. theta energy: -10.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -197.290147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.290147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.290147 (E_RNA) where: Base-Base interactions energy: -69.202 where: short stacking energy: -57.033 Base-Backbone interact. energy: -0.218 local terms energy: -127.869806 where: bonds (distance) C4'-P energy: -44.431 bonds (distance) P-C4' energy: -33.351 flat angles C4'-P-C4' energy: -25.717 flat angles P-C4'-P energy: -24.773 tors. eta vs tors. theta energy: 0.402 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: 9 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -178.318500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.318500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.318500 (E_RNA) where: Base-Base interactions energy: -66.476 where: short stacking energy: -58.746 Base-Backbone interact. energy: -0.616 local terms energy: -111.226397 where: bonds (distance) C4'-P energy: -36.487 bonds (distance) P-C4' energy: -31.411 flat angles C4'-P-C4' energy: -21.765 flat angles P-C4'-P energy: -14.055 tors. eta vs tors. theta energy: -7.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -732.204536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.204536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.204536 (E_RNA) where: Base-Base interactions energy: -512.066 where: short stacking energy: -224.456 Base-Backbone interact. energy: 1.348 local terms energy: -221.486876 where: bonds (distance) C4'-P energy: -33.823 bonds (distance) P-C4' energy: -38.652 flat angles C4'-P-C4' energy: -43.863 flat angles P-C4'-P energy: -38.481 tors. eta vs tors. theta energy: -66.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -721.000704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.000704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.000704 (E_RNA) where: Base-Base interactions energy: -491.909 where: short stacking energy: -210.173 Base-Backbone interact. energy: -1.556 local terms energy: -227.536075 where: bonds (distance) C4'-P energy: -40.293 bonds (distance) P-C4' energy: -40.002 flat angles C4'-P-C4' energy: -46.888 flat angles P-C4'-P energy: -36.301 tors. eta vs tors. theta energy: -64.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -613.238801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.238801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.238801 (E_RNA) where: Base-Base interactions energy: -399.720 where: short stacking energy: -191.038 Base-Backbone interact. energy: -0.697 local terms energy: -212.822585 where: bonds (distance) C4'-P energy: -39.792 bonds (distance) P-C4' energy: -37.214 flat angles C4'-P-C4' energy: -44.294 flat angles P-C4'-P energy: -30.595 tors. eta vs tors. theta energy: -60.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -549.988216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.988216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.988216 (E_RNA) where: Base-Base interactions energy: -357.915 where: short stacking energy: -169.624 Base-Backbone interact. energy: 0.155 local terms energy: -192.227981 where: bonds (distance) C4'-P energy: -38.184 bonds (distance) P-C4' energy: -37.306 flat angles C4'-P-C4' energy: -39.218 flat angles P-C4'-P energy: -28.452 tors. eta vs tors. theta energy: -49.067 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: 5, replica: 10 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -494.956136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.956136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.956136 (E_RNA) where: Base-Base interactions energy: -305.262 where: short stacking energy: -144.191 Base-Backbone interact. energy: -0.467 local terms energy: -189.227158 where: bonds (distance) C4'-P energy: -35.057 bonds (distance) P-C4' energy: -40.951 flat angles C4'-P-C4' energy: -38.692 flat angles P-C4'-P energy: -28.270 tors. eta vs tors. theta energy: -46.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -444.921341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.921341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.921341 (E_RNA) where: Base-Base interactions energy: -276.195 where: short stacking energy: -118.468 Base-Backbone interact. energy: -0.218 local terms energy: -168.508846 where: bonds (distance) C4'-P energy: -45.136 bonds (distance) P-C4' energy: -33.409 flat angles C4'-P-C4' energy: -42.787 flat angles P-C4'-P energy: -17.695 tors. eta vs tors. theta energy: -29.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -276.432083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.432083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.432083 (E_RNA) where: Base-Base interactions energy: -140.037 where: short stacking energy: -72.942 Base-Backbone interact. energy: 0.398 local terms energy: -136.792609 where: bonds (distance) C4'-P energy: -43.317 bonds (distance) P-C4' energy: -31.561 flat angles C4'-P-C4' energy: -28.196 flat angles P-C4'-P energy: -21.741 tors. eta vs tors. theta energy: -11.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -230.456749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.456749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.456749 (E_RNA) where: Base-Base interactions energy: -106.333 where: short stacking energy: -71.889 Base-Backbone interact. energy: 0.332 local terms energy: -124.455521 where: bonds (distance) C4'-P energy: -29.437 bonds (distance) P-C4' energy: -29.921 flat angles C4'-P-C4' energy: -36.447 flat angles P-C4'-P energy: -20.709 tors. eta vs tors. theta energy: -7.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -196.150630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.150630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.150630 (E_RNA) where: Base-Base interactions energy: -77.609 where: short stacking energy: -58.772 Base-Backbone interact. energy: -0.349 local terms energy: -118.193318 where: bonds (distance) C4'-P energy: -36.569 bonds (distance) P-C4' energy: -32.161 flat angles C4'-P-C4' energy: -23.981 flat angles P-C4'-P energy: -23.658 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: 10, replica: 9 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -193.143459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.143459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.143459 (E_RNA) where: Base-Base interactions energy: -63.000 where: short stacking energy: -37.039 Base-Backbone interact. energy: -0.795 local terms energy: -129.348885 where: bonds (distance) C4'-P energy: -32.383 bonds (distance) P-C4' energy: -39.821 flat angles C4'-P-C4' energy: -39.938 flat angles P-C4'-P energy: -19.920 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: 1, replica: 5 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -732.819110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.819110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.819110 (E_RNA) where: Base-Base interactions energy: -508.503 where: short stacking energy: -217.534 Base-Backbone interact. energy: 1.088 local terms energy: -225.404638 where: bonds (distance) C4'-P energy: -37.551 bonds (distance) P-C4' energy: -40.156 flat angles C4'-P-C4' energy: -42.186 flat angles P-C4'-P energy: -35.573 tors. eta vs tors. theta energy: -69.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -711.242565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.242565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.242565 (E_RNA) where: Base-Base interactions energy: -489.409 where: short stacking energy: -208.809 Base-Backbone interact. energy: -0.438 local terms energy: -221.395723 where: bonds (distance) C4'-P energy: -37.581 bonds (distance) P-C4' energy: -42.446 flat angles C4'-P-C4' energy: -45.514 flat angles P-C4'-P energy: -30.473 tors. eta vs tors. theta energy: -65.381 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: 4 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -599.117422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.117422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.117422 (E_RNA) where: Base-Base interactions energy: -408.255 where: short stacking energy: -187.421 Base-Backbone interact. energy: 1.854 local terms energy: -192.716617 where: bonds (distance) C4'-P energy: -33.009 bonds (distance) P-C4' energy: -38.433 flat angles C4'-P-C4' energy: -44.867 flat angles P-C4'-P energy: -22.617 tors. eta vs tors. theta energy: -53.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -533.214976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.214976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.214976 (E_RNA) where: Base-Base interactions energy: -344.808 where: short stacking energy: -140.865 Base-Backbone interact. energy: -1.392 local terms energy: -187.014714 where: bonds (distance) C4'-P energy: -39.137 bonds (distance) P-C4' energy: -45.745 flat angles C4'-P-C4' energy: -33.944 flat angles P-C4'-P energy: -24.829 tors. eta vs tors. theta energy: -43.359 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: 10 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -491.948379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.948379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.948379 (E_RNA) where: Base-Base interactions energy: -302.339 where: short stacking energy: -148.427 Base-Backbone interact. energy: -0.195 local terms energy: -189.414974 where: bonds (distance) C4'-P energy: -34.360 bonds (distance) P-C4' energy: -38.596 flat angles C4'-P-C4' energy: -46.060 flat angles P-C4'-P energy: -29.442 tors. eta vs tors. theta energy: -40.958 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: 3 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -480.520861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.520861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.520861 (E_RNA) where: Base-Base interactions energy: -328.411 where: short stacking energy: -140.043 Base-Backbone interact. energy: 0.200 local terms energy: -152.309993 where: bonds (distance) C4'-P energy: -36.980 bonds (distance) P-C4' energy: -23.364 flat angles C4'-P-C4' energy: -34.793 flat angles P-C4'-P energy: -19.976 tors. eta vs tors. theta energy: -37.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -288.729843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.729843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.729843 (E_RNA) where: Base-Base interactions energy: -148.839 where: short stacking energy: -98.279 Base-Backbone interact. energy: 0.871 local terms energy: -140.761303 where: bonds (distance) C4'-P energy: -37.547 bonds (distance) P-C4' energy: -31.095 flat angles C4'-P-C4' energy: -27.910 flat angles P-C4'-P energy: -24.358 tors. eta vs tors. theta energy: -19.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -212.841948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.841948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.841948 (E_RNA) where: Base-Base interactions energy: -94.323 where: short stacking energy: -65.040 Base-Backbone interact. energy: -1.107 local terms energy: -117.411416 where: bonds (distance) C4'-P energy: -35.968 bonds (distance) P-C4' energy: -33.112 flat angles C4'-P-C4' energy: -31.151 flat angles P-C4'-P energy: -18.478 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: 9 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -212.347980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.347980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.347980 (E_RNA) where: Base-Base interactions energy: -100.608 where: short stacking energy: -72.504 Base-Backbone interact. energy: 2.469 local terms energy: -114.209458 where: bonds (distance) C4'-P energy: -28.974 bonds (distance) P-C4' energy: -40.494 flat angles C4'-P-C4' energy: -32.361 flat angles P-C4'-P energy: -14.664 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: 10, replica: 6 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -178.304322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.304322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.304322 (E_RNA) where: Base-Base interactions energy: -64.699 where: short stacking energy: -58.083 Base-Backbone interact. energy: -0.184 local terms energy: -113.421196 where: bonds (distance) C4'-P energy: -35.784 bonds (distance) P-C4' energy: -37.523 flat angles C4'-P-C4' energy: -23.466 flat angles P-C4'-P energy: -10.720 tors. eta vs tors. theta energy: -5.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -724.333595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.333595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.333595 (E_RNA) where: Base-Base interactions energy: -506.442 where: short stacking energy: -214.210 Base-Backbone interact. energy: 2.378 local terms energy: -220.269634 where: bonds (distance) C4'-P energy: -40.980 bonds (distance) P-C4' energy: -38.012 flat angles C4'-P-C4' energy: -44.698 flat angles P-C4'-P energy: -32.366 tors. eta vs tors. theta energy: -64.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -726.713359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.713359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.713359 (E_RNA) where: Base-Base interactions energy: -506.538 where: short stacking energy: -200.085 Base-Backbone interact. energy: -0.951 local terms energy: -219.224310 where: bonds (distance) C4'-P energy: -44.412 bonds (distance) P-C4' energy: -37.402 flat angles C4'-P-C4' energy: -49.870 flat angles P-C4'-P energy: -27.794 tors. eta vs tors. theta energy: -59.746 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: 4 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -633.456152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.456152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.456152 (E_RNA) where: Base-Base interactions energy: -432.652 where: short stacking energy: -204.247 Base-Backbone interact. energy: -1.069 local terms energy: -199.735264 where: bonds (distance) C4'-P energy: -30.606 bonds (distance) P-C4' energy: -40.846 flat angles C4'-P-C4' energy: -45.335 flat angles P-C4'-P energy: -24.587 tors. eta vs tors. theta energy: -58.361 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: 8 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -553.308889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.308889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.308889 (E_RNA) where: Base-Base interactions energy: -360.938 where: short stacking energy: -161.655 Base-Backbone interact. energy: -0.645 local terms energy: -191.726361 where: bonds (distance) C4'-P energy: -37.954 bonds (distance) P-C4' energy: -39.263 flat angles C4'-P-C4' energy: -33.154 flat angles P-C4'-P energy: -28.492 tors. eta vs tors. theta energy: -52.864 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: 10 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -496.342775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.342775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.342775 (E_RNA) where: Base-Base interactions energy: -319.949 where: short stacking energy: -157.641 Base-Backbone interact. energy: -0.541 local terms energy: -175.852191 where: bonds (distance) C4'-P energy: -30.785 bonds (distance) P-C4' energy: -33.569 flat angles C4'-P-C4' energy: -34.737 flat angles P-C4'-P energy: -31.936 tors. eta vs tors. theta energy: -44.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -529.795662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.795662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.795662 (E_RNA) where: Base-Base interactions energy: -359.661 where: short stacking energy: -157.162 Base-Backbone interact. energy: 1.573 local terms energy: -171.707629 where: bonds (distance) C4'-P energy: -34.864 bonds (distance) P-C4' energy: -28.154 flat angles C4'-P-C4' energy: -41.413 flat angles P-C4'-P energy: -29.330 tors. eta vs tors. theta energy: -37.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -271.368771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.368771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.368771 (E_RNA) where: Base-Base interactions energy: -136.141 where: short stacking energy: -76.353 Base-Backbone interact. energy: -0.458 local terms energy: -134.769519 where: bonds (distance) C4'-P energy: -38.636 bonds (distance) P-C4' energy: -34.017 flat angles C4'-P-C4' energy: -33.137 flat angles P-C4'-P energy: -18.354 tors. eta vs tors. theta energy: -10.625 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: 2 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -225.352736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.352736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.352736 (E_RNA) where: Base-Base interactions energy: -92.771 where: short stacking energy: -81.376 Base-Backbone interact. energy: -1.094 local terms energy: -131.487416 where: bonds (distance) C4'-P energy: -37.548 bonds (distance) P-C4' energy: -31.283 flat angles C4'-P-C4' energy: -33.882 flat angles P-C4'-P energy: -16.214 tors. eta vs tors. theta energy: -12.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -200.532983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.532983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.532983 (E_RNA) where: Base-Base interactions energy: -77.438 where: short stacking energy: -65.446 Base-Backbone interact. energy: 0.418 local terms energy: -123.512858 where: bonds (distance) C4'-P energy: -30.183 bonds (distance) P-C4' energy: -39.754 flat angles C4'-P-C4' energy: -33.568 flat angles P-C4'-P energy: -15.122 tors. eta vs tors. theta energy: -4.885 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: 10, replica: 6 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -197.607644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.607644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.607644 (E_RNA) where: Base-Base interactions energy: -70.010 where: short stacking energy: -54.397 Base-Backbone interact. energy: -1.369 local terms energy: -126.229302 where: bonds (distance) C4'-P energy: -34.167 bonds (distance) P-C4' energy: -37.348 flat angles C4'-P-C4' energy: -38.418 flat angles P-C4'-P energy: -27.131 tors. eta vs tors. theta energy: 10.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -717.598694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.598694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.598694 (E_RNA) where: Base-Base interactions energy: -495.879 where: short stacking energy: -198.807 Base-Backbone interact. energy: -0.648 local terms energy: -221.071077 where: bonds (distance) C4'-P energy: -37.427 bonds (distance) P-C4' energy: -42.521 flat angles C4'-P-C4' energy: -50.758 flat angles P-C4'-P energy: -28.494 tors. eta vs tors. theta energy: -61.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -722.773149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.773149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.773149 (E_RNA) where: Base-Base interactions energy: -500.644 where: short stacking energy: -215.919 Base-Backbone interact. energy: -0.034 local terms energy: -222.095416 where: bonds (distance) C4'-P energy: -37.854 bonds (distance) P-C4' energy: -40.657 flat angles C4'-P-C4' energy: -46.403 flat angles P-C4'-P energy: -33.283 tors. eta vs tors. theta energy: -63.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -632.858652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.858652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.858652 (E_RNA) where: Base-Base interactions energy: -410.964 where: short stacking energy: -186.278 Base-Backbone interact. energy: -1.371 local terms energy: -220.523716 where: bonds (distance) C4'-P energy: -35.842 bonds (distance) P-C4' energy: -43.717 flat angles C4'-P-C4' energy: -44.052 flat angles P-C4'-P energy: -30.567 tors. eta vs tors. theta energy: -66.346 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: 8 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -576.518948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.518948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.518948 (E_RNA) where: Base-Base interactions energy: -377.769 where: short stacking energy: -167.594 Base-Backbone interact. energy: 0.663 local terms energy: -199.413429 where: bonds (distance) C4'-P energy: -35.108 bonds (distance) P-C4' energy: -39.549 flat angles C4'-P-C4' energy: -39.246 flat angles P-C4'-P energy: -27.584 tors. eta vs tors. theta energy: -57.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -490.017046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.017046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.017046 (E_RNA) where: Base-Base interactions energy: -321.712 where: short stacking energy: -137.323 Base-Backbone interact. energy: 0.302 local terms energy: -168.606801 where: bonds (distance) C4'-P energy: -28.736 bonds (distance) P-C4' energy: -45.054 flat angles C4'-P-C4' energy: -32.091 flat angles P-C4'-P energy: -25.745 tors. eta vs tors. theta energy: -36.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -494.045096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.045096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.045096 (E_RNA) where: Base-Base interactions energy: -315.195 where: short stacking energy: -170.617 Base-Backbone interact. energy: 0.045 local terms energy: -178.894180 where: bonds (distance) C4'-P energy: -27.263 bonds (distance) P-C4' energy: -38.548 flat angles C4'-P-C4' energy: -39.702 flat angles P-C4'-P energy: -23.651 tors. eta vs tors. theta energy: -49.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -297.968482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.968482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.968482 (E_RNA) where: Base-Base interactions energy: -170.896 where: short stacking energy: -84.617 Base-Backbone interact. energy: -2.342 local terms energy: -124.731262 where: bonds (distance) C4'-P energy: -37.900 bonds (distance) P-C4' energy: -33.734 flat angles C4'-P-C4' energy: -25.087 flat angles P-C4'-P energy: -13.730 tors. eta vs tors. theta energy: -14.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -193.125964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.125964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.125964 (E_RNA) where: Base-Base interactions energy: -70.805 where: short stacking energy: -36.434 Base-Backbone interact. energy: -0.504 local terms energy: -121.816287 where: bonds (distance) C4'-P energy: -48.514 bonds (distance) P-C4' energy: -37.800 flat angles C4'-P-C4' energy: -21.495 flat angles P-C4'-P energy: -19.994 tors. eta vs tors. theta energy: 5.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -182.242212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.242212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.242212 (E_RNA) where: Base-Base interactions energy: -56.602 where: short stacking energy: -53.076 Base-Backbone interact. energy: -0.383 local terms energy: -125.256983 where: bonds (distance) C4'-P energy: -35.068 bonds (distance) P-C4' energy: -31.268 flat angles C4'-P-C4' energy: -39.501 flat angles P-C4'-P energy: -21.727 tors. eta vs tors. theta energy: 2.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -179.114442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.114442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.114442 (E_RNA) where: Base-Base interactions energy: -78.499 where: short stacking energy: -64.058 Base-Backbone interact. energy: 0.354 local terms energy: -100.970121 where: bonds (distance) C4'-P energy: -27.521 bonds (distance) P-C4' energy: -30.973 flat angles C4'-P-C4' energy: -26.303 flat angles P-C4'-P energy: -18.715 tors. eta vs tors. theta energy: 2.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -719.314878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.314878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.314878 (E_RNA) where: Base-Base interactions energy: -486.891 where: short stacking energy: -207.730 Base-Backbone interact. energy: -0.442 local terms energy: -231.982313 where: bonds (distance) C4'-P energy: -41.537 bonds (distance) P-C4' energy: -42.921 flat angles C4'-P-C4' energy: -52.250 flat angles P-C4'-P energy: -31.206 tors. eta vs tors. theta energy: -64.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -721.773752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.773752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.773752 (E_RNA) where: Base-Base interactions energy: -501.385 where: short stacking energy: -209.681 Base-Backbone interact. energy: -1.524 local terms energy: -218.865168 where: bonds (distance) C4'-P energy: -41.667 bonds (distance) P-C4' energy: -38.567 flat angles C4'-P-C4' energy: -44.423 flat angles P-C4'-P energy: -29.910 tors. eta vs tors. theta energy: -64.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -630.168558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.168558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.168558 (E_RNA) where: Base-Base interactions energy: -420.509 where: short stacking energy: -181.420 Base-Backbone interact. energy: -0.224 local terms energy: -209.435745 where: bonds (distance) C4'-P energy: -44.214 bonds (distance) P-C4' energy: -42.956 flat angles C4'-P-C4' energy: -44.715 flat angles P-C4'-P energy: -18.999 tors. eta vs tors. theta energy: -58.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -590.975188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.975188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.975188 (E_RNA) where: Base-Base interactions energy: -393.764 where: short stacking energy: -188.956 Base-Backbone interact. energy: 0.003 local terms energy: -197.214025 where: bonds (distance) C4'-P energy: -37.851 bonds (distance) P-C4' energy: -37.027 flat angles C4'-P-C4' energy: -41.428 flat angles P-C4'-P energy: -26.447 tors. eta vs tors. theta energy: -54.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -530.296001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.296001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.296001 (E_RNA) where: Base-Base interactions energy: -350.363 where: short stacking energy: -154.000 Base-Backbone interact. energy: -1.316 local terms energy: -178.616908 where: bonds (distance) C4'-P energy: -31.363 bonds (distance) P-C4' energy: -37.792 flat angles C4'-P-C4' energy: -35.272 flat angles P-C4'-P energy: -27.314 tors. eta vs tors. theta energy: -46.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -479.782883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.782883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.782883 (E_RNA) where: Base-Base interactions energy: -307.681 where: short stacking energy: -147.441 Base-Backbone interact. energy: -0.387 local terms energy: -171.714664 where: bonds (distance) C4'-P energy: -35.177 bonds (distance) P-C4' energy: -35.946 flat angles C4'-P-C4' energy: -35.373 flat angles P-C4'-P energy: -25.995 tors. eta vs tors. theta energy: -39.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -288.833564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.833564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.833564 (E_RNA) where: Base-Base interactions energy: -139.907 where: short stacking energy: -80.512 Base-Backbone interact. energy: -1.398 local terms energy: -147.528679 where: bonds (distance) C4'-P energy: -44.012 bonds (distance) P-C4' energy: -24.901 flat angles C4'-P-C4' energy: -41.424 flat angles P-C4'-P energy: -22.615 tors. eta vs tors. theta energy: -14.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -218.508567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.508567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.508567 (E_RNA) where: Base-Base interactions energy: -85.007 where: short stacking energy: -67.453 Base-Backbone interact. energy: -0.557 local terms energy: -132.945162 where: bonds (distance) C4'-P energy: -42.631 bonds (distance) P-C4' energy: -34.291 flat angles C4'-P-C4' energy: -36.002 flat angles P-C4'-P energy: -16.697 tors. eta vs tors. theta energy: -3.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -208.297045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.297045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.297045 (E_RNA) where: Base-Base interactions energy: -88.729 where: short stacking energy: -76.428 Base-Backbone interact. energy: -0.293 local terms energy: -119.275004 where: bonds (distance) C4'-P energy: -27.805 bonds (distance) P-C4' energy: -39.331 flat angles C4'-P-C4' energy: -27.363 flat angles P-C4'-P energy: -18.080 tors. eta vs tors. theta energy: -6.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -175.073327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.073327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.073327 (E_RNA) where: Base-Base interactions energy: -63.744 where: short stacking energy: -53.106 Base-Backbone interact. energy: -0.796 local terms energy: -110.532719 where: bonds (distance) C4'-P energy: -36.606 bonds (distance) P-C4' energy: -37.984 flat angles C4'-P-C4' energy: -25.635 flat angles P-C4'-P energy: -10.522 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: 1, replica: 5 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -733.761443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.761443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.761443 (E_RNA) where: Base-Base interactions energy: -510.228 where: short stacking energy: -215.559 Base-Backbone interact. energy: -0.909 local terms energy: -222.624647 where: bonds (distance) C4'-P energy: -40.776 bonds (distance) P-C4' energy: -39.107 flat angles C4'-P-C4' energy: -40.890 flat angles P-C4'-P energy: -33.976 tors. eta vs tors. theta energy: -67.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -713.412074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.412074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.412074 (E_RNA) where: Base-Base interactions energy: -480.619 where: short stacking energy: -201.740 Base-Backbone interact. energy: -1.395 local terms energy: -231.398327 where: bonds (distance) C4'-P energy: -43.895 bonds (distance) P-C4' energy: -42.890 flat angles C4'-P-C4' energy: -47.730 flat angles P-C4'-P energy: -32.254 tors. eta vs tors. theta energy: -64.630 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: 4 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -618.097147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.097147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.097147 (E_RNA) where: Base-Base interactions energy: -421.714 where: short stacking energy: -190.745 Base-Backbone interact. energy: -0.559 local terms energy: -195.824923 where: bonds (distance) C4'-P energy: -31.291 bonds (distance) P-C4' energy: -40.471 flat angles C4'-P-C4' energy: -40.502 flat angles P-C4'-P energy: -28.060 tors. eta vs tors. theta energy: -55.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -590.419841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.419841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.419841 (E_RNA) where: Base-Base interactions energy: -383.323 where: short stacking energy: -181.659 Base-Backbone interact. energy: -0.210 local terms energy: -206.887670 where: bonds (distance) C4'-P energy: -39.103 bonds (distance) P-C4' energy: -36.874 flat angles C4'-P-C4' energy: -45.235 flat angles P-C4'-P energy: -30.389 tors. eta vs tors. theta energy: -55.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -515.882468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.882468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.882468 (E_RNA) where: Base-Base interactions energy: -327.566 where: short stacking energy: -176.914 Base-Backbone interact. energy: -0.209 local terms energy: -188.107064 where: bonds (distance) C4'-P energy: -35.204 bonds (distance) P-C4' energy: -39.331 flat angles C4'-P-C4' energy: -40.269 flat angles P-C4'-P energy: -25.424 tors. eta vs tors. theta energy: -47.880 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: 3 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -500.922328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.922328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.922328 (E_RNA) where: Base-Base interactions energy: -319.260 where: short stacking energy: -134.694 Base-Backbone interact. energy: -0.282 local terms energy: -181.380629 where: bonds (distance) C4'-P energy: -38.661 bonds (distance) P-C4' energy: -41.137 flat angles C4'-P-C4' energy: -39.351 flat angles P-C4'-P energy: -26.080 tors. eta vs tors. theta energy: -36.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -265.892202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.892202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.892202 (E_RNA) where: Base-Base interactions energy: -138.494 where: short stacking energy: -93.481 Base-Backbone interact. energy: -1.169 local terms energy: -126.228479 where: bonds (distance) C4'-P energy: -36.026 bonds (distance) P-C4' energy: -36.680 flat angles C4'-P-C4' energy: -34.438 flat angles P-C4'-P energy: -12.729 tors. eta vs tors. theta energy: -6.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -218.231736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.231736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.231736 (E_RNA) where: Base-Base interactions energy: -98.614 where: short stacking energy: -73.154 Base-Backbone interact. energy: -1.678 local terms energy: -117.940039 where: bonds (distance) C4'-P energy: -39.367 bonds (distance) P-C4' energy: -38.548 flat angles C4'-P-C4' energy: -18.801 flat angles P-C4'-P energy: -19.998 tors. eta vs tors. theta energy: -1.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -197.314867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.314867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.314867 (E_RNA) where: Base-Base interactions energy: -74.529 where: short stacking energy: -64.677 Base-Backbone interact. energy: 0.324 local terms energy: -123.109566 where: bonds (distance) C4'-P energy: -38.014 bonds (distance) P-C4' energy: -34.460 flat angles C4'-P-C4' energy: -23.211 flat angles P-C4'-P energy: -25.025 tors. eta vs tors. theta energy: -2.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -184.456241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.456241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.456241 (E_RNA) where: Base-Base interactions energy: -71.268 where: short stacking energy: -42.127 Base-Backbone interact. energy: 0.135 local terms energy: -113.323396 where: bonds (distance) C4'-P energy: -28.131 bonds (distance) P-C4' energy: -32.050 flat angles C4'-P-C4' energy: -29.269 flat angles P-C4'-P energy: -23.423 tors. eta vs tors. theta energy: -0.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -740.986271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.986271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.986271 (E_RNA) where: Base-Base interactions energy: -501.043 where: short stacking energy: -207.167 Base-Backbone interact. energy: -1.366 local terms energy: -238.577141 where: bonds (distance) C4'-P energy: -40.957 bonds (distance) P-C4' energy: -46.869 flat angles C4'-P-C4' energy: -46.842 flat angles P-C4'-P energy: -36.193 tors. eta vs tors. theta energy: -67.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -681.533428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.533428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.533428 (E_RNA) where: Base-Base interactions energy: -465.454 where: short stacking energy: -188.142 Base-Backbone interact. energy: -0.714 local terms energy: -215.365716 where: bonds (distance) C4'-P energy: -38.915 bonds (distance) P-C4' energy: -38.986 flat angles C4'-P-C4' energy: -43.438 flat angles P-C4'-P energy: -32.545 tors. eta vs tors. theta energy: -61.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -613.948758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.948758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.948758 (E_RNA) where: Base-Base interactions energy: -406.283 where: short stacking energy: -181.986 Base-Backbone interact. energy: -1.480 local terms energy: -206.185878 where: bonds (distance) C4'-P energy: -31.994 bonds (distance) P-C4' energy: -42.162 flat angles C4'-P-C4' energy: -47.141 flat angles P-C4'-P energy: -30.645 tors. eta vs tors. theta energy: -54.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -578.923783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.923783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.923783 (E_RNA) where: Base-Base interactions energy: -381.206 where: short stacking energy: -180.377 Base-Backbone interact. energy: -0.070 local terms energy: -197.647814 where: bonds (distance) C4'-P energy: -42.255 bonds (distance) P-C4' energy: -40.153 flat angles C4'-P-C4' energy: -41.826 flat angles P-C4'-P energy: -25.691 tors. eta vs tors. theta energy: -47.723 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: 10 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -501.842662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.842662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.842662 (E_RNA) where: Base-Base interactions energy: -309.346 where: short stacking energy: -155.148 Base-Backbone interact. energy: -0.315 local terms energy: -192.181084 where: bonds (distance) C4'-P energy: -37.635 bonds (distance) P-C4' energy: -42.360 flat angles C4'-P-C4' energy: -43.374 flat angles P-C4'-P energy: -24.398 tors. eta vs tors. theta energy: -44.415 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: 3 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -448.521739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.521739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.521739 (E_RNA) where: Base-Base interactions energy: -274.932 where: short stacking energy: -136.433 Base-Backbone interact. energy: 0.887 local terms energy: -174.476491 where: bonds (distance) C4'-P energy: -39.179 bonds (distance) P-C4' energy: -35.094 flat angles C4'-P-C4' energy: -36.726 flat angles P-C4'-P energy: -26.858 tors. eta vs tors. theta energy: -36.620 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: 7 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -288.372995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.372995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.372995 (E_RNA) where: Base-Base interactions energy: -147.222 where: short stacking energy: -72.331 Base-Backbone interact. energy: 0.238 local terms energy: -141.389051 where: bonds (distance) C4'-P energy: -43.618 bonds (distance) P-C4' energy: -31.791 flat angles C4'-P-C4' energy: -31.224 flat angles P-C4'-P energy: -20.583 tors. eta vs tors. theta energy: -14.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -241.940279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.940279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.940279 (E_RNA) where: Base-Base interactions energy: -120.045 where: short stacking energy: -62.186 Base-Backbone interact. energy: 0.555 local terms energy: -122.449798 where: bonds (distance) C4'-P energy: -39.211 bonds (distance) P-C4' energy: -36.911 flat angles C4'-P-C4' energy: -25.903 flat angles P-C4'-P energy: -23.599 tors. eta vs tors. theta energy: 3.174 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: 81 Temperature: 1.300000 Total energy: -185.047221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.047221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.047221 (E_RNA) where: Base-Base interactions energy: -59.782 where: short stacking energy: -56.964 Base-Backbone interact. energy: -1.162 local terms energy: -124.103282 where: bonds (distance) C4'-P energy: -41.696 bonds (distance) P-C4' energy: -32.494 flat angles C4'-P-C4' energy: -25.047 flat angles P-C4'-P energy: -25.715 tors. eta vs tors. theta energy: 0.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -189.550389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.550389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.550389 (E_RNA) where: Base-Base interactions energy: -78.106 where: short stacking energy: -61.041 Base-Backbone interact. energy: 1.080 local terms energy: -112.524559 where: bonds (distance) C4'-P energy: -33.466 bonds (distance) P-C4' energy: -38.286 flat angles C4'-P-C4' energy: -27.740 flat angles P-C4'-P energy: -9.446 tors. eta vs tors. theta energy: -3.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -705.951672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.951672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.951672 (E_RNA) where: Base-Base interactions energy: -478.196 where: short stacking energy: -207.148 Base-Backbone interact. energy: -0.447 local terms energy: -227.308943 where: bonds (distance) C4'-P energy: -45.179 bonds (distance) P-C4' energy: -43.283 flat angles C4'-P-C4' energy: -47.359 flat angles P-C4'-P energy: -29.618 tors. eta vs tors. theta energy: -61.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -712.718007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.718007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.718007 (E_RNA) where: Base-Base interactions energy: -486.480 where: short stacking energy: -213.169 Base-Backbone interact. energy: 0.399 local terms energy: -226.637119 where: bonds (distance) C4'-P energy: -39.956 bonds (distance) P-C4' energy: -49.138 flat angles C4'-P-C4' energy: -37.124 flat angles P-C4'-P energy: -34.261 tors. eta vs tors. theta energy: -66.159 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: 4 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -632.010100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.010100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.010100 (E_RNA) where: Base-Base interactions energy: -418.417 where: short stacking energy: -185.844 Base-Backbone interact. energy: -0.207 local terms energy: -213.386431 where: bonds (distance) C4'-P energy: -37.147 bonds (distance) P-C4' energy: -43.494 flat angles C4'-P-C4' energy: -48.084 flat angles P-C4'-P energy: -25.129 tors. eta vs tors. theta energy: -59.532 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: 82 Temperature: 1.050000 Total energy: -558.713127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.713127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.713127 (E_RNA) where: Base-Base interactions energy: -357.755 where: short stacking energy: -160.762 Base-Backbone interact. energy: -0.678 local terms energy: -200.279978 where: bonds (distance) C4'-P energy: -38.969 bonds (distance) P-C4' energy: -40.276 flat angles C4'-P-C4' energy: -40.047 flat angles P-C4'-P energy: -32.713 tors. eta vs tors. theta energy: -48.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -483.731745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.731745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.731745 (E_RNA) where: Base-Base interactions energy: -304.829 where: short stacking energy: -144.409 Base-Backbone interact. energy: -0.251 local terms energy: -178.652552 where: bonds (distance) C4'-P energy: -30.288 bonds (distance) P-C4' energy: -40.655 flat angles C4'-P-C4' energy: -45.381 flat angles P-C4'-P energy: -24.101 tors. eta vs tors. theta energy: -38.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -443.302572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.302572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.302572 (E_RNA) where: Base-Base interactions energy: -273.575 where: short stacking energy: -125.027 Base-Backbone interact. energy: -0.584 local terms energy: -169.143587 where: bonds (distance) C4'-P energy: -31.606 bonds (distance) P-C4' energy: -36.096 flat angles C4'-P-C4' energy: -42.408 flat angles P-C4'-P energy: -25.149 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: 7, replica: 7 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -347.638620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.638620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.638620 (E_RNA) where: Base-Base interactions energy: -209.183 where: short stacking energy: -94.632 Base-Backbone interact. energy: -0.148 local terms energy: -138.307874 where: bonds (distance) C4'-P energy: -35.999 bonds (distance) P-C4' energy: -35.747 flat angles C4'-P-C4' energy: -33.343 flat angles P-C4'-P energy: -18.053 tors. eta vs tors. theta energy: -15.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -209.355817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.355817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.355817 (E_RNA) where: Base-Base interactions energy: -92.006 where: short stacking energy: -70.859 Base-Backbone interact. energy: 4.201 local terms energy: -121.550559 where: bonds (distance) C4'-P energy: -37.185 bonds (distance) P-C4' energy: -26.988 flat angles C4'-P-C4' energy: -32.593 flat angles P-C4'-P energy: -19.928 tors. eta vs tors. theta energy: -4.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -200.106797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.106797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.106797 (E_RNA) where: Base-Base interactions energy: -76.319 where: short stacking energy: -58.750 Base-Backbone interact. energy: -0.461 local terms energy: -123.327080 where: bonds (distance) C4'-P energy: -25.476 bonds (distance) P-C4' energy: -33.229 flat angles C4'-P-C4' energy: -36.813 flat angles P-C4'-P energy: -26.362 tors. eta vs tors. theta energy: -1.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -183.476335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.476335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.476335 (E_RNA) where: Base-Base interactions energy: -76.979 where: short stacking energy: -72.282 Base-Backbone interact. energy: 0.453 local terms energy: -106.950050 where: bonds (distance) C4'-P energy: -28.737 bonds (distance) P-C4' energy: -37.154 flat angles C4'-P-C4' energy: -33.371 flat angles P-C4'-P energy: -9.081 tors. eta vs tors. theta energy: 1.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -732.892583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.892583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.892583 (E_RNA) where: Base-Base interactions energy: -503.053 where: short stacking energy: -218.584 Base-Backbone interact. energy: -0.188 local terms energy: -229.651257 where: bonds (distance) C4'-P energy: -40.369 bonds (distance) P-C4' energy: -43.383 flat angles C4'-P-C4' energy: -48.961 flat angles P-C4'-P energy: -33.165 tors. eta vs tors. theta energy: -63.772 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: 83 Temperature: 0.950000 Total energy: -703.153839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.153839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.153839 (E_RNA) where: Base-Base interactions energy: -475.723 where: short stacking energy: -206.233 Base-Backbone interact. energy: -0.646 local terms energy: -226.784820 where: bonds (distance) C4'-P energy: -36.364 bonds (distance) P-C4' energy: -40.578 flat angles C4'-P-C4' energy: -49.830 flat angles P-C4'-P energy: -34.945 tors. eta vs tors. theta energy: -65.068 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: 3, replica: 4 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -619.708163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.708163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.708163 (E_RNA) where: Base-Base interactions energy: -409.249 where: short stacking energy: -201.750 Base-Backbone interact. energy: -0.944 local terms energy: -209.515180 where: bonds (distance) C4'-P energy: -36.282 bonds (distance) P-C4' energy: -43.355 flat angles C4'-P-C4' energy: -37.069 flat angles P-C4'-P energy: -30.388 tors. eta vs tors. theta energy: -62.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -563.108939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.108939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.108939 (E_RNA) where: Base-Base interactions energy: -368.091 where: short stacking energy: -185.443 Base-Backbone interact. energy: -0.058 local terms energy: -194.959667 where: bonds (distance) C4'-P energy: -45.674 bonds (distance) P-C4' energy: -30.246 flat angles C4'-P-C4' energy: -42.576 flat angles P-C4'-P energy: -23.232 tors. eta vs tors. theta energy: -53.231 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: 5, replica: 10 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -481.318659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.318659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.318659 (E_RNA) where: Base-Base interactions energy: -290.907 where: short stacking energy: -140.931 Base-Backbone interact. energy: -0.212 local terms energy: -190.198970 where: bonds (distance) C4'-P energy: -37.348 bonds (distance) P-C4' energy: -42.603 flat angles C4'-P-C4' energy: -40.871 flat angles P-C4'-P energy: -33.263 tors. eta vs tors. theta energy: -36.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -451.389381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.389381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.389381 (E_RNA) where: Base-Base interactions energy: -282.002 where: short stacking energy: -134.613 Base-Backbone interact. energy: -1.046 local terms energy: -168.341689 where: bonds (distance) C4'-P energy: -35.662 bonds (distance) P-C4' energy: -34.929 flat angles C4'-P-C4' energy: -36.194 flat angles P-C4'-P energy: -23.443 tors. eta vs tors. theta energy: -38.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -337.037829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.037829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.037829 (E_RNA) where: Base-Base interactions energy: -203.429 where: short stacking energy: -118.727 Base-Backbone interact. energy: -0.856 local terms energy: -132.752948 where: bonds (distance) C4'-P energy: -33.445 bonds (distance) P-C4' energy: -36.568 flat angles C4'-P-C4' energy: -35.184 flat angles P-C4'-P energy: -9.697 tors. eta vs tors. theta energy: -17.859 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: 6 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -220.602502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.602502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.602502 (E_RNA) where: Base-Base interactions energy: -91.413 where: short stacking energy: -72.754 Base-Backbone interact. energy: 0.699 local terms energy: -129.888560 where: bonds (distance) C4'-P energy: -38.581 bonds (distance) P-C4' energy: -38.417 flat angles C4'-P-C4' energy: -28.110 flat angles P-C4'-P energy: -15.931 tors. eta vs tors. theta energy: -8.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -228.358624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.358624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.358624 (E_RNA) where: Base-Base interactions energy: -99.858 where: short stacking energy: -70.691 Base-Backbone interact. energy: -1.580 local terms energy: -126.920232 where: bonds (distance) C4'-P energy: -38.559 bonds (distance) P-C4' energy: -34.355 flat angles C4'-P-C4' energy: -30.788 flat angles P-C4'-P energy: -19.327 tors. eta vs tors. theta energy: -3.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -177.645614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.645614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.645614 (E_RNA) where: Base-Base interactions energy: -51.948 where: short stacking energy: -46.954 Base-Backbone interact. energy: -1.528 local terms energy: -124.170018 where: bonds (distance) C4'-P energy: -34.582 bonds (distance) P-C4' energy: -40.451 flat angles C4'-P-C4' energy: -29.930 flat angles P-C4'-P energy: -23.459 tors. eta vs tors. theta energy: 4.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -727.377871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.377871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.377871 (E_RNA) where: Base-Base interactions energy: -490.793 where: short stacking energy: -220.444 Base-Backbone interact. energy: -1.537 local terms energy: -235.048435 where: bonds (distance) C4'-P energy: -41.483 bonds (distance) P-C4' energy: -41.281 flat angles C4'-P-C4' energy: -50.180 flat angles P-C4'-P energy: -30.741 tors. eta vs tors. theta energy: -71.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -703.797925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.797925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.797925 (E_RNA) where: Base-Base interactions energy: -467.524 where: short stacking energy: -206.590 Base-Backbone interact. energy: -1.137 local terms energy: -235.136864 where: bonds (distance) C4'-P energy: -39.292 bonds (distance) P-C4' energy: -47.720 flat angles C4'-P-C4' energy: -49.811 flat angles P-C4'-P energy: -32.307 tors. eta vs tors. theta energy: -66.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -616.556995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.556995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.556995 (E_RNA) where: Base-Base interactions energy: -407.712 where: short stacking energy: -195.782 Base-Backbone interact. energy: -0.361 local terms energy: -208.483467 where: bonds (distance) C4'-P energy: -42.290 bonds (distance) P-C4' energy: -36.572 flat angles C4'-P-C4' energy: -47.564 flat angles P-C4'-P energy: -25.793 tors. eta vs tors. theta energy: -56.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -543.303926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.303926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.303926 (E_RNA) where: Base-Base interactions energy: -356.967 where: short stacking energy: -168.128 Base-Backbone interact. energy: -1.490 local terms energy: -184.846855 where: bonds (distance) C4'-P energy: -35.459 bonds (distance) P-C4' energy: -30.600 flat angles C4'-P-C4' energy: -41.628 flat angles P-C4'-P energy: -29.730 tors. eta vs tors. theta energy: -47.430 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: 10 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -461.764535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.764535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.764535 (E_RNA) where: Base-Base interactions energy: -279.272 where: short stacking energy: -131.546 Base-Backbone interact. energy: -1.848 local terms energy: -180.644541 where: bonds (distance) C4'-P energy: -37.922 bonds (distance) P-C4' energy: -37.666 flat angles C4'-P-C4' energy: -39.756 flat angles P-C4'-P energy: -25.507 tors. eta vs tors. theta energy: -39.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -467.726766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.726766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.726766 (E_RNA) where: Base-Base interactions energy: -288.871 where: short stacking energy: -129.687 Base-Backbone interact. energy: -1.993 local terms energy: -176.862328 where: bonds (distance) C4'-P energy: -36.733 bonds (distance) P-C4' energy: -39.852 flat angles C4'-P-C4' energy: -41.495 flat angles P-C4'-P energy: -26.091 tors. eta vs tors. theta energy: -32.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -288.638202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.638202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.638202 (E_RNA) where: Base-Base interactions energy: -141.565 where: short stacking energy: -82.062 Base-Backbone interact. energy: -2.572 local terms energy: -144.501024 where: bonds (distance) C4'-P energy: -40.835 bonds (distance) P-C4' energy: -37.668 flat angles C4'-P-C4' energy: -31.381 flat angles P-C4'-P energy: -18.442 tors. eta vs tors. theta energy: -16.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -211.267991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.267991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.267991 (E_RNA) where: Base-Base interactions energy: -80.965 where: short stacking energy: -62.683 Base-Backbone interact. energy: -0.010 local terms energy: -130.293173 where: bonds (distance) C4'-P energy: -27.842 bonds (distance) P-C4' energy: -37.472 flat angles C4'-P-C4' energy: -34.871 flat angles P-C4'-P energy: -22.007 tors. eta vs tors. theta energy: -8.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -199.205036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.205036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.205036 (E_RNA) where: Base-Base interactions energy: -75.712 where: short stacking energy: -48.158 Base-Backbone interact. energy: -1.166 local terms energy: -122.327047 where: bonds (distance) C4'-P energy: -36.112 bonds (distance) P-C4' energy: -39.699 flat angles C4'-P-C4' energy: -35.612 flat angles P-C4'-P energy: -21.397 tors. eta vs tors. theta energy: 10.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -173.669211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.669211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.669211 (E_RNA) where: Base-Base interactions energy: -72.501 where: short stacking energy: -52.295 Base-Backbone interact. energy: -1.005 local terms energy: -100.163269 where: bonds (distance) C4'-P energy: -26.993 bonds (distance) P-C4' energy: -32.370 flat angles C4'-P-C4' energy: -26.468 flat angles P-C4'-P energy: -7.706 tors. eta vs tors. theta energy: -6.626 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: 85 Temperature: 0.900000 Total energy: -719.400965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.400965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.400965 (E_RNA) where: Base-Base interactions energy: -497.160 where: short stacking energy: -195.996 Base-Backbone interact. energy: -0.019 local terms energy: -222.221567 where: bonds (distance) C4'-P energy: -45.620 bonds (distance) P-C4' energy: -38.292 flat angles C4'-P-C4' energy: -45.422 flat angles P-C4'-P energy: -35.126 tors. eta vs tors. theta energy: -57.762 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: 1 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -693.598200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.598200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.598200 (E_RNA) where: Base-Base interactions energy: -475.164 where: short stacking energy: -215.268 Base-Backbone interact. energy: -1.431 local terms energy: -217.003330 where: bonds (distance) C4'-P energy: -40.864 bonds (distance) P-C4' energy: -44.073 flat angles C4'-P-C4' energy: -43.255 flat angles P-C4'-P energy: -29.348 tors. eta vs tors. theta energy: -59.464 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: 3, replica: 4 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -605.680429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.680429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.680429 (E_RNA) where: Base-Base interactions energy: -408.232 where: short stacking energy: -181.263 Base-Backbone interact. energy: -0.235 local terms energy: -197.213808 where: bonds (distance) C4'-P energy: -39.857 bonds (distance) P-C4' energy: -36.359 flat angles C4'-P-C4' energy: -45.054 flat angles P-C4'-P energy: -29.883 tors. eta vs tors. theta energy: -46.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -583.657125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.657125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.657125 (E_RNA) where: Base-Base interactions energy: -368.781 where: short stacking energy: -167.240 Base-Backbone interact. energy: -0.267 local terms energy: -214.608756 where: bonds (distance) C4'-P energy: -39.413 bonds (distance) P-C4' energy: -47.122 flat angles C4'-P-C4' energy: -41.017 flat angles P-C4'-P energy: -30.617 tors. eta vs tors. theta energy: -56.439 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: 10 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -475.452590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.452590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.452590 (E_RNA) where: Base-Base interactions energy: -299.707 where: short stacking energy: -145.381 Base-Backbone interact. energy: 2.474 local terms energy: -178.220305 where: bonds (distance) C4'-P energy: -38.137 bonds (distance) P-C4' energy: -37.135 flat angles C4'-P-C4' energy: -40.547 flat angles P-C4'-P energy: -25.280 tors. eta vs tors. theta energy: -37.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -478.470775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.470775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.470775 (E_RNA) where: Base-Base interactions energy: -311.276 where: short stacking energy: -140.603 Base-Backbone interact. energy: 2.888 local terms energy: -170.083182 where: bonds (distance) C4'-P energy: -40.382 bonds (distance) P-C4' energy: -39.148 flat angles C4'-P-C4' energy: -36.331 flat angles P-C4'-P energy: -20.972 tors. eta vs tors. theta energy: -33.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -286.008774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.008774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.008774 (E_RNA) where: Base-Base interactions energy: -138.595 where: short stacking energy: -79.872 Base-Backbone interact. energy: -0.657 local terms energy: -146.756808 where: bonds (distance) C4'-P energy: -36.841 bonds (distance) P-C4' energy: -40.172 flat angles C4'-P-C4' energy: -37.811 flat angles P-C4'-P energy: -20.206 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: 8, replica: 6 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -200.103467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.103467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.103467 (E_RNA) where: Base-Base interactions energy: -70.390 where: short stacking energy: -65.538 Base-Backbone interact. energy: -1.137 local terms energy: -128.576332 where: bonds (distance) C4'-P energy: -35.411 bonds (distance) P-C4' energy: -40.379 flat angles C4'-P-C4' energy: -34.774 flat angles P-C4'-P energy: -24.851 tors. eta vs tors. theta energy: 6.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -193.183118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.183118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.183118 (E_RNA) where: Base-Base interactions energy: -79.765 where: short stacking energy: -57.728 Base-Backbone interact. energy: 3.446 local terms energy: -116.864142 where: bonds (distance) C4'-P energy: -32.613 bonds (distance) P-C4' energy: -30.064 flat angles C4'-P-C4' energy: -34.506 flat angles P-C4'-P energy: -18.362 tors. eta vs tors. theta energy: -1.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -199.894313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.894313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.894313 (E_RNA) where: Base-Base interactions energy: -68.716 where: short stacking energy: -58.343 Base-Backbone interact. energy: 1.409 local terms energy: -132.586880 where: bonds (distance) C4'-P energy: -35.288 bonds (distance) P-C4' energy: -34.966 flat angles C4'-P-C4' energy: -38.026 flat angles P-C4'-P energy: -17.804 tors. eta vs tors. theta energy: -6.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -723.363642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.363642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.363642 (E_RNA) where: Base-Base interactions energy: -501.159 where: short stacking energy: -221.879 Base-Backbone interact. energy: -0.844 local terms energy: -221.359871 where: bonds (distance) C4'-P energy: -40.967 bonds (distance) P-C4' energy: -39.362 flat angles C4'-P-C4' energy: -46.815 flat angles P-C4'-P energy: -30.609 tors. eta vs tors. theta energy: -63.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -708.790397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.790397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.790397 (E_RNA) where: Base-Base interactions energy: -471.878 where: short stacking energy: -211.232 Base-Backbone interact. energy: -0.949 local terms energy: -235.964075 where: bonds (distance) C4'-P energy: -40.547 bonds (distance) P-C4' energy: -42.306 flat angles C4'-P-C4' energy: -53.033 flat angles P-C4'-P energy: -35.290 tors. eta vs tors. theta energy: -64.788 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: 4 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -602.493529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.493529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.493529 (E_RNA) where: Base-Base interactions energy: -387.124 where: short stacking energy: -193.416 Base-Backbone interact. energy: -0.471 local terms energy: -214.898059 where: bonds (distance) C4'-P energy: -35.975 bonds (distance) P-C4' energy: -39.739 flat angles C4'-P-C4' energy: -45.247 flat angles P-C4'-P energy: -34.595 tors. eta vs tors. theta energy: -59.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -574.140526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.140526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.140526 (E_RNA) where: Base-Base interactions energy: -360.254 where: short stacking energy: -175.117 Base-Backbone interact. energy: 0.023 local terms energy: -213.910106 where: bonds (distance) C4'-P energy: -40.016 bonds (distance) P-C4' energy: -47.686 flat angles C4'-P-C4' energy: -44.427 flat angles P-C4'-P energy: -24.649 tors. eta vs tors. theta energy: -57.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -496.564969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.564969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.564969 (E_RNA) where: Base-Base interactions energy: -310.480 where: short stacking energy: -141.640 Base-Backbone interact. energy: -1.277 local terms energy: -184.808253 where: bonds (distance) C4'-P energy: -30.144 bonds (distance) P-C4' energy: -42.166 flat angles C4'-P-C4' energy: -45.960 flat angles P-C4'-P energy: -21.137 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: 6, replica: 10 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -483.223983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.223983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.223983 (E_RNA) where: Base-Base interactions energy: -305.644 where: short stacking energy: -147.389 Base-Backbone interact. energy: -0.733 local terms energy: -176.847345 where: bonds (distance) C4'-P energy: -36.896 bonds (distance) P-C4' energy: -34.225 flat angles C4'-P-C4' energy: -38.193 flat angles P-C4'-P energy: -28.935 tors. eta vs tors. theta energy: -38.598 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: 7 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -325.015510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.015510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.015510 (E_RNA) where: Base-Base interactions energy: -182.894 where: short stacking energy: -90.979 Base-Backbone interact. energy: -0.861 local terms energy: -141.260896 where: bonds (distance) C4'-P energy: -34.964 bonds (distance) P-C4' energy: -35.856 flat angles C4'-P-C4' energy: -35.813 flat angles P-C4'-P energy: -18.974 tors. eta vs tors. theta energy: -15.654 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: 6 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -205.396486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.396486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.396486 (E_RNA) where: Base-Base interactions energy: -66.230 where: short stacking energy: -60.379 Base-Backbone interact. energy: 0.193 local terms energy: -139.359284 where: bonds (distance) C4'-P energy: -37.887 bonds (distance) P-C4' energy: -30.786 flat angles C4'-P-C4' energy: -44.999 flat angles P-C4'-P energy: -21.304 tors. eta vs tors. theta energy: -4.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -184.394227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.394227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.394227 (E_RNA) where: Base-Base interactions energy: -64.777 where: short stacking energy: -60.662 Base-Backbone interact. energy: 0.572 local terms energy: -120.189551 where: bonds (distance) C4'-P energy: -29.555 bonds (distance) P-C4' energy: -32.902 flat angles C4'-P-C4' energy: -35.285 flat angles P-C4'-P energy: -28.310 tors. eta vs tors. theta energy: 5.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -189.976006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.976006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.976006 (E_RNA) where: Base-Base interactions energy: -93.759 where: short stacking energy: -54.932 Base-Backbone interact. energy: 2.255 local terms energy: -98.471146 where: bonds (distance) C4'-P energy: -29.477 bonds (distance) P-C4' energy: -38.247 flat angles C4'-P-C4' energy: -21.143 flat angles P-C4'-P energy: -11.633 tors. eta vs tors. theta energy: 2.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -723.817624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.817624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.817624 (E_RNA) where: Base-Base interactions energy: -493.109 where: short stacking energy: -212.068 Base-Backbone interact. energy: -1.014 local terms energy: -229.694194 where: bonds (distance) C4'-P energy: -37.255 bonds (distance) P-C4' energy: -44.134 flat angles C4'-P-C4' energy: -51.109 flat angles P-C4'-P energy: -32.361 tors. eta vs tors. theta energy: -64.835 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: 1 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -696.594178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.594178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.594178 (E_RNA) where: Base-Base interactions energy: -473.514 where: short stacking energy: -208.501 Base-Backbone interact. energy: -0.456 local terms energy: -222.624106 where: bonds (distance) C4'-P energy: -36.144 bonds (distance) P-C4' energy: -39.411 flat angles C4'-P-C4' energy: -49.784 flat angles P-C4'-P energy: -31.706 tors. eta vs tors. theta energy: -65.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -600.283322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.283322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.283322 (E_RNA) where: Base-Base interactions energy: -398.055 where: short stacking energy: -184.487 Base-Backbone interact. energy: -0.139 local terms energy: -202.088989 where: bonds (distance) C4'-P energy: -36.422 bonds (distance) P-C4' energy: -42.126 flat angles C4'-P-C4' energy: -45.320 flat angles P-C4'-P energy: -29.707 tors. eta vs tors. theta energy: -48.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -580.945113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.945113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.945113 (E_RNA) where: Base-Base interactions energy: -376.132 where: short stacking energy: -177.879 Base-Backbone interact. energy: 0.691 local terms energy: -205.504619 where: bonds (distance) C4'-P energy: -36.284 bonds (distance) P-C4' energy: -39.128 flat angles C4'-P-C4' energy: -43.596 flat angles P-C4'-P energy: -32.484 tors. eta vs tors. theta energy: -54.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -490.013468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.013468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.013468 (E_RNA) where: Base-Base interactions energy: -311.329 where: short stacking energy: -143.653 Base-Backbone interact. energy: -0.769 local terms energy: -177.915251 where: bonds (distance) C4'-P energy: -38.516 bonds (distance) P-C4' energy: -36.488 flat angles C4'-P-C4' energy: -36.149 flat angles P-C4'-P energy: -25.676 tors. eta vs tors. theta energy: -41.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -443.611868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.611868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.611868 (E_RNA) where: Base-Base interactions energy: -256.215 where: short stacking energy: -130.962 Base-Backbone interact. energy: -0.371 local terms energy: -187.025786 where: bonds (distance) C4'-P energy: -41.154 bonds (distance) P-C4' energy: -44.539 flat angles C4'-P-C4' energy: -31.266 flat angles P-C4'-P energy: -31.082 tors. eta vs tors. theta energy: -38.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -311.662741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.662741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.662741 (E_RNA) where: Base-Base interactions energy: -173.699 where: short stacking energy: -103.196 Base-Backbone interact. energy: -0.281 local terms energy: -137.682796 where: bonds (distance) C4'-P energy: -24.512 bonds (distance) P-C4' energy: -37.051 flat angles C4'-P-C4' energy: -35.830 flat angles P-C4'-P energy: -28.406 tors. eta vs tors. theta energy: -11.884 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: 9 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -181.374220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.374220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.374220 (E_RNA) where: Base-Base interactions energy: -54.779 where: short stacking energy: -54.024 Base-Backbone interact. energy: -0.322 local terms energy: -126.273325 where: bonds (distance) C4'-P energy: -36.905 bonds (distance) P-C4' energy: -28.720 flat angles C4'-P-C4' energy: -31.897 flat angles P-C4'-P energy: -20.539 tors. eta vs tors. theta energy: -8.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -183.878317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.878317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.878317 (E_RNA) where: Base-Base interactions energy: -48.878 where: short stacking energy: -43.739 Base-Backbone interact. energy: -0.777 local terms energy: -134.222938 where: bonds (distance) C4'-P energy: -41.027 bonds (distance) P-C4' energy: -38.147 flat angles C4'-P-C4' energy: -42.012 flat angles P-C4'-P energy: -15.749 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: 2 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -176.051965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.051965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.051965 (E_RNA) where: Base-Base interactions energy: -54.120 where: short stacking energy: -40.474 Base-Backbone interact. energy: -1.310 local terms energy: -120.621891 where: bonds (distance) C4'-P energy: -40.625 bonds (distance) P-C4' energy: -37.260 flat angles C4'-P-C4' energy: -26.646 flat angles P-C4'-P energy: -19.620 tors. eta vs tors. theta energy: 3.528 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: 1 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -712.654887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.654887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.654887 (E_RNA) where: Base-Base interactions energy: -484.409 where: short stacking energy: -213.934 Base-Backbone interact. energy: -0.726 local terms energy: -227.519995 where: bonds (distance) C4'-P energy: -43.873 bonds (distance) P-C4' energy: -39.095 flat angles C4'-P-C4' energy: -42.946 flat angles P-C4'-P energy: -35.949 tors. eta vs tors. theta energy: -65.658 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: 5 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -712.206712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.206712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.206712 (E_RNA) where: Base-Base interactions energy: -482.998 where: short stacking energy: -205.886 Base-Backbone interact. energy: -0.381 local terms energy: -228.827403 where: bonds (distance) C4'-P energy: -37.152 bonds (distance) P-C4' energy: -42.681 flat angles C4'-P-C4' energy: -46.896 flat angles P-C4'-P energy: -34.604 tors. eta vs tors. theta energy: -67.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -590.483675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.483675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.483675 (E_RNA) where: Base-Base interactions energy: -372.074 where: short stacking energy: -180.802 Base-Backbone interact. energy: -0.105 local terms energy: -218.304851 where: bonds (distance) C4'-P energy: -41.513 bonds (distance) P-C4' energy: -48.276 flat angles C4'-P-C4' energy: -41.000 flat angles P-C4'-P energy: -31.483 tors. eta vs tors. theta energy: -56.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -589.974434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.974434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.974434 (E_RNA) where: Base-Base interactions energy: -378.799 where: short stacking energy: -186.013 Base-Backbone interact. energy: 0.767 local terms energy: -211.942527 where: bonds (distance) C4'-P energy: -41.268 bonds (distance) P-C4' energy: -42.474 flat angles C4'-P-C4' energy: -36.351 flat angles P-C4'-P energy: -29.927 tors. eta vs tors. theta energy: -61.923 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: 3 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -474.270142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.270142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.270142 (E_RNA) where: Base-Base interactions energy: -289.902 where: short stacking energy: -130.371 Base-Backbone interact. energy: -1.228 local terms energy: -183.140623 where: bonds (distance) C4'-P energy: -39.433 bonds (distance) P-C4' energy: -40.592 flat angles C4'-P-C4' energy: -36.845 flat angles P-C4'-P energy: -29.966 tors. eta vs tors. theta energy: -36.305 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: 10 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -440.105165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.105165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.105165 (E_RNA) where: Base-Base interactions energy: -266.697 where: short stacking energy: -139.402 Base-Backbone interact. energy: -0.123 local terms energy: -173.285177 where: bonds (distance) C4'-P energy: -39.298 bonds (distance) P-C4' energy: -35.363 flat angles C4'-P-C4' energy: -35.724 flat angles P-C4'-P energy: -23.928 tors. eta vs tors. theta energy: -38.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -272.991510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.991510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.991510 (E_RNA) where: Base-Base interactions energy: -129.082 where: short stacking energy: -68.795 Base-Backbone interact. energy: 1.254 local terms energy: -145.163140 where: bonds (distance) C4'-P energy: -29.438 bonds (distance) P-C4' energy: -38.099 flat angles C4'-P-C4' energy: -35.376 flat angles P-C4'-P energy: -27.227 tors. eta vs tors. theta energy: -15.023 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: 9 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -190.706510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.706510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.706510 (E_RNA) where: Base-Base interactions energy: -83.710 where: short stacking energy: -59.594 Base-Backbone interact. energy: 0.815 local terms energy: -107.811201 where: bonds (distance) C4'-P energy: -33.987 bonds (distance) P-C4' energy: -28.313 flat angles C4'-P-C4' energy: -29.369 flat angles P-C4'-P energy: -16.215 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: 9, replica: 2 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -197.984499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.984499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.984499 (E_RNA) where: Base-Base interactions energy: -81.625 where: short stacking energy: -56.381 Base-Backbone interact. energy: -0.413 local terms energy: -115.946598 where: bonds (distance) C4'-P energy: -39.887 bonds (distance) P-C4' energy: -34.292 flat angles C4'-P-C4' energy: -34.309 flat angles P-C4'-P energy: -8.200 tors. eta vs tors. theta energy: 0.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -193.407578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.407578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.407578 (E_RNA) where: Base-Base interactions energy: -82.811 where: short stacking energy: -50.448 Base-Backbone interact. energy: 1.282 local terms energy: -111.879386 where: bonds (distance) C4'-P energy: -21.799 bonds (distance) P-C4' energy: -33.865 flat angles C4'-P-C4' energy: -26.642 flat angles P-C4'-P energy: -28.652 tors. eta vs tors. theta energy: -0.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -725.565078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.565078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.565078 (E_RNA) where: Base-Base interactions energy: -495.721 where: short stacking energy: -210.744 Base-Backbone interact. energy: -0.679 local terms energy: -229.165241 where: bonds (distance) C4'-P energy: -43.948 bonds (distance) P-C4' energy: -37.636 flat angles C4'-P-C4' energy: -47.844 flat angles P-C4'-P energy: -34.390 tors. eta vs tors. theta energy: -65.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -693.967657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.967657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.967657 (E_RNA) where: Base-Base interactions energy: -469.383 where: short stacking energy: -196.448 Base-Backbone interact. energy: -0.474 local terms energy: -224.110947 where: bonds (distance) C4'-P energy: -41.533 bonds (distance) P-C4' energy: -39.481 flat angles C4'-P-C4' energy: -43.952 flat angles P-C4'-P energy: -36.074 tors. eta vs tors. theta energy: -63.071 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: 3, replica: 8 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -592.863905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.863905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.863905 (E_RNA) where: Base-Base interactions energy: -386.948 where: short stacking energy: -180.573 Base-Backbone interact. energy: -0.210 local terms energy: -205.705708 where: bonds (distance) C4'-P energy: -32.996 bonds (distance) P-C4' energy: -33.029 flat angles C4'-P-C4' energy: -48.111 flat angles P-C4'-P energy: -33.447 tors. eta vs tors. theta energy: -58.121 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: 4, replica: 4 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -587.176399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.176399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.176399 (E_RNA) where: Base-Base interactions energy: -391.268 where: short stacking energy: -172.081 Base-Backbone interact. energy: -0.310 local terms energy: -195.598429 where: bonds (distance) C4'-P energy: -36.947 bonds (distance) P-C4' energy: -37.175 flat angles C4'-P-C4' energy: -38.359 flat angles P-C4'-P energy: -25.733 tors. eta vs tors. theta energy: -57.386 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: 3 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -485.638559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.638559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.638559 (E_RNA) where: Base-Base interactions energy: -308.094 where: short stacking energy: -134.656 Base-Backbone interact. energy: -0.921 local terms energy: -176.623415 where: bonds (distance) C4'-P energy: -36.365 bonds (distance) P-C4' energy: -34.343 flat angles C4'-P-C4' energy: -39.394 flat angles P-C4'-P energy: -31.312 tors. eta vs tors. theta energy: -35.208 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: 10 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -443.207030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.207030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.207030 (E_RNA) where: Base-Base interactions energy: -272.307 where: short stacking energy: -135.567 Base-Backbone interact. energy: -0.217 local terms energy: -170.683661 where: bonds (distance) C4'-P energy: -38.929 bonds (distance) P-C4' energy: -39.686 flat angles C4'-P-C4' energy: -44.925 flat angles P-C4'-P energy: -16.818 tors. eta vs tors. theta energy: -30.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -280.397413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.397413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.397413 (E_RNA) where: Base-Base interactions energy: -139.579 where: short stacking energy: -84.814 Base-Backbone interact. energy: -0.694 local terms energy: -140.124637 where: bonds (distance) C4'-P energy: -32.871 bonds (distance) P-C4' energy: -39.050 flat angles C4'-P-C4' energy: -38.909 flat angles P-C4'-P energy: -19.351 tors. eta vs tors. theta energy: -9.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -212.716116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.716116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.716116 (E_RNA) where: Base-Base interactions energy: -71.850 where: short stacking energy: -63.670 Base-Backbone interact. energy: -1.349 local terms energy: -139.517331 where: bonds (distance) C4'-P energy: -30.579 bonds (distance) P-C4' energy: -36.375 flat angles C4'-P-C4' energy: -36.889 flat angles P-C4'-P energy: -24.529 tors. eta vs tors. theta energy: -11.145 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: 9 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -195.717810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.717810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.717810 (E_RNA) where: Base-Base interactions energy: -62.940 where: short stacking energy: -48.103 Base-Backbone interact. energy: -1.151 local terms energy: -131.626506 where: bonds (distance) C4'-P energy: -47.315 bonds (distance) P-C4' energy: -45.066 flat angles C4'-P-C4' energy: -26.547 flat angles P-C4'-P energy: -14.169 tors. eta vs tors. theta energy: 1.470 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: 10, replica: 6 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -179.749030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.749030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.749030 (E_RNA) where: Base-Base interactions energy: -55.550 where: short stacking energy: -50.854 Base-Backbone interact. energy: -0.569 local terms energy: -123.629925 where: bonds (distance) C4'-P energy: -32.164 bonds (distance) P-C4' energy: -36.364 flat angles C4'-P-C4' energy: -29.583 flat angles P-C4'-P energy: -21.373 tors. eta vs tors. theta energy: -4.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -710.017850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.017850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.017850 (E_RNA) where: Base-Base interactions energy: -488.544 where: short stacking energy: -206.680 Base-Backbone interact. energy: 0.308 local terms energy: -221.781851 where: bonds (distance) C4'-P energy: -45.454 bonds (distance) P-C4' energy: -36.017 flat angles C4'-P-C4' energy: -49.673 flat angles P-C4'-P energy: -30.321 tors. eta vs tors. theta energy: -60.317 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: 5 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -702.405194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.405194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.405194 (E_RNA) where: Base-Base interactions energy: -485.069 where: short stacking energy: -201.447 Base-Backbone interact. energy: -0.150 local terms energy: -217.186315 where: bonds (distance) C4'-P energy: -35.948 bonds (distance) P-C4' energy: -44.096 flat angles C4'-P-C4' energy: -48.931 flat angles P-C4'-P energy: -31.319 tors. eta vs tors. theta energy: -56.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -619.316584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.316584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.316584 (E_RNA) where: Base-Base interactions energy: -404.961 where: short stacking energy: -190.783 Base-Backbone interact. energy: -0.487 local terms energy: -213.868859 where: bonds (distance) C4'-P energy: -36.658 bonds (distance) P-C4' energy: -41.319 flat angles C4'-P-C4' energy: -49.344 flat angles P-C4'-P energy: -28.915 tors. eta vs tors. theta energy: -57.632 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: 4 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -602.281805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.281805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.281805 (E_RNA) where: Base-Base interactions energy: -389.504 where: short stacking energy: -169.337 Base-Backbone interact. energy: -0.370 local terms energy: -212.408106 where: bonds (distance) C4'-P energy: -40.399 bonds (distance) P-C4' energy: -33.952 flat angles C4'-P-C4' energy: -48.851 flat angles P-C4'-P energy: -32.779 tors. eta vs tors. theta energy: -56.428 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: 5, replica: 10 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -478.614726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.614726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.614726 (E_RNA) where: Base-Base interactions energy: -320.149 where: short stacking energy: -130.615 Base-Backbone interact. energy: -0.463 local terms energy: -158.002834 where: bonds (distance) C4'-P energy: -29.244 bonds (distance) P-C4' energy: -36.965 flat angles C4'-P-C4' energy: -37.859 flat angles P-C4'-P energy: -27.045 tors. eta vs tors. theta energy: -26.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -484.956037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.956037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.956037 (E_RNA) where: Base-Base interactions energy: -319.768 where: short stacking energy: -145.434 Base-Backbone interact. energy: -0.245 local terms energy: -164.943242 where: bonds (distance) C4'-P energy: -35.502 bonds (distance) P-C4' energy: -28.295 flat angles C4'-P-C4' energy: -40.885 flat angles P-C4'-P energy: -23.857 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: 7, replica: 7 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -266.895620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.895620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.895620 (E_RNA) where: Base-Base interactions energy: -118.114 where: short stacking energy: -85.813 Base-Backbone interact. energy: 0.794 local terms energy: -149.575472 where: bonds (distance) C4'-P energy: -34.544 bonds (distance) P-C4' energy: -41.214 flat angles C4'-P-C4' energy: -38.400 flat angles P-C4'-P energy: -18.040 tors. eta vs tors. theta energy: -17.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -210.676633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.676633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.676633 (E_RNA) where: Base-Base interactions energy: -90.531 where: short stacking energy: -71.697 Base-Backbone interact. energy: -0.678 local terms energy: -119.467108 where: bonds (distance) C4'-P energy: -25.084 bonds (distance) P-C4' energy: -35.136 flat angles C4'-P-C4' energy: -39.395 flat angles P-C4'-P energy: -21.367 tors. eta vs tors. theta energy: 1.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -215.673344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.673344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.673344 (E_RNA) where: Base-Base interactions energy: -84.092 where: short stacking energy: -56.209 Base-Backbone interact. energy: -0.147 local terms energy: -131.433537 where: bonds (distance) C4'-P energy: -34.033 bonds (distance) P-C4' energy: -35.812 flat angles C4'-P-C4' energy: -33.935 flat angles P-C4'-P energy: -22.657 tors. eta vs tors. theta energy: -4.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -256.276948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.276948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.276948 (E_RNA) where: Base-Base interactions energy: -135.138 where: short stacking energy: -69.587 Base-Backbone interact. energy: -0.652 local terms energy: -120.486761 where: bonds (distance) C4'-P energy: -26.811 bonds (distance) P-C4' energy: -39.165 flat angles C4'-P-C4' energy: -35.361 flat angles P-C4'-P energy: -10.940 tors. eta vs tors. theta energy: -8.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -723.804404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.804404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.804404 (E_RNA) where: Base-Base interactions energy: -501.299 where: short stacking energy: -202.355 Base-Backbone interact. energy: -0.326 local terms energy: -222.178446 where: bonds (distance) C4'-P energy: -38.948 bonds (distance) P-C4' energy: -43.947 flat angles C4'-P-C4' energy: -47.785 flat angles P-C4'-P energy: -28.864 tors. eta vs tors. theta energy: -62.634 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: 5 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -697.832786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.832786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.832786 (E_RNA) where: Base-Base interactions energy: -485.414 where: short stacking energy: -201.747 Base-Backbone interact. energy: 0.376 local terms energy: -212.794474 where: bonds (distance) C4'-P energy: -37.174 bonds (distance) P-C4' energy: -38.765 flat angles C4'-P-C4' energy: -39.832 flat angles P-C4'-P energy: -33.317 tors. eta vs tors. theta energy: -63.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -621.506966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.506966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.506966 (E_RNA) where: Base-Base interactions energy: -415.829 where: short stacking energy: -197.385 Base-Backbone interact. energy: -0.070 local terms energy: -205.608112 where: bonds (distance) C4'-P energy: -34.789 bonds (distance) P-C4' energy: -41.054 flat angles C4'-P-C4' energy: -40.050 flat angles P-C4'-P energy: -30.220 tors. eta vs tors. theta energy: -59.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -535.758962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.758962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.758962 (E_RNA) where: Base-Base interactions energy: -349.333 where: short stacking energy: -153.853 Base-Backbone interact. energy: -1.277 local terms energy: -185.148257 where: bonds (distance) C4'-P energy: -38.594 bonds (distance) P-C4' energy: -41.664 flat angles C4'-P-C4' energy: -42.090 flat angles P-C4'-P energy: -25.683 tors. eta vs tors. theta energy: -37.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -586.782757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.782757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.782757 (E_RNA) where: Base-Base interactions energy: -393.685 where: short stacking energy: -185.570 Base-Backbone interact. energy: -0.206 local terms energy: -192.892249 where: bonds (distance) C4'-P energy: -41.331 bonds (distance) P-C4' energy: -39.832 flat angles C4'-P-C4' energy: -38.604 flat angles P-C4'-P energy: -20.911 tors. eta vs tors. theta energy: -52.214 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: 3 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -486.222161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.222161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.222161 (E_RNA) where: Base-Base interactions energy: -315.852 where: short stacking energy: -138.556 Base-Backbone interact. energy: -0.776 local terms energy: -169.593625 where: bonds (distance) C4'-P energy: -30.742 bonds (distance) P-C4' energy: -35.989 flat angles C4'-P-C4' energy: -43.089 flat angles P-C4'-P energy: -22.316 tors. eta vs tors. theta energy: -37.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -272.780044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.780044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.780044 (E_RNA) where: Base-Base interactions energy: -141.874 where: short stacking energy: -74.898 Base-Backbone interact. energy: -0.487 local terms energy: -130.418727 where: bonds (distance) C4'-P energy: -34.924 bonds (distance) P-C4' energy: -40.788 flat angles C4'-P-C4' energy: -30.700 flat angles P-C4'-P energy: -21.014 tors. eta vs tors. theta energy: -2.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -204.121378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.121378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.121378 (E_RNA) where: Base-Base interactions energy: -79.062 where: short stacking energy: -72.753 Base-Backbone interact. energy: -2.885 local terms energy: -122.175038 where: bonds (distance) C4'-P energy: -32.695 bonds (distance) P-C4' energy: -35.276 flat angles C4'-P-C4' energy: -30.660 flat angles P-C4'-P energy: -21.320 tors. eta vs tors. theta energy: -2.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -200.490131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.490131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.490131 (E_RNA) where: Base-Base interactions energy: -54.900 where: short stacking energy: -42.769 Base-Backbone interact. energy: -0.689 local terms energy: -144.900914 where: bonds (distance) C4'-P energy: -35.883 bonds (distance) P-C4' energy: -44.890 flat angles C4'-P-C4' energy: -35.556 flat angles P-C4'-P energy: -22.495 tors. eta vs tors. theta energy: -6.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -192.533845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.533845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.533845 (E_RNA) where: Base-Base interactions energy: -70.047 where: short stacking energy: -53.376 Base-Backbone interact. energy: -0.480 local terms energy: -122.006991 where: bonds (distance) C4'-P energy: -25.913 bonds (distance) P-C4' energy: -29.875 flat angles C4'-P-C4' energy: -34.970 flat angles P-C4'-P energy: -23.038 tors. eta vs tors. theta energy: -8.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -725.920534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.920534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.920534 (E_RNA) where: Base-Base interactions energy: -488.349 where: short stacking energy: -221.246 Base-Backbone interact. energy: -0.318 local terms energy: -237.253598 where: bonds (distance) C4'-P energy: -42.672 bonds (distance) P-C4' energy: -41.727 flat angles C4'-P-C4' energy: -46.669 flat angles P-C4'-P energy: -38.380 tors. eta vs tors. theta energy: -67.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -713.587234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.587234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.587234 (E_RNA) where: Base-Base interactions energy: -482.585 where: short stacking energy: -210.200 Base-Backbone interact. energy: 0.238 local terms energy: -231.240398 where: bonds (distance) C4'-P energy: -42.166 bonds (distance) P-C4' energy: -45.221 flat angles C4'-P-C4' energy: -45.732 flat angles P-C4'-P energy: -33.871 tors. eta vs tors. theta energy: -64.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -626.880388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.880388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.880388 (E_RNA) where: Base-Base interactions energy: -417.119 where: short stacking energy: -207.532 Base-Backbone interact. energy: -0.341 local terms energy: -209.420243 where: bonds (distance) C4'-P energy: -32.261 bonds (distance) P-C4' energy: -35.804 flat angles C4'-P-C4' energy: -50.518 flat angles P-C4'-P energy: -30.813 tors. eta vs tors. theta energy: -60.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -529.952111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.952111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.952111 (E_RNA) where: Base-Base interactions energy: -341.124 where: short stacking energy: -151.544 Base-Backbone interact. energy: -0.389 local terms energy: -188.439165 where: bonds (distance) C4'-P energy: -37.913 bonds (distance) P-C4' energy: -37.102 flat angles C4'-P-C4' energy: -40.702 flat angles P-C4'-P energy: -33.189 tors. eta vs tors. theta energy: -39.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -590.737176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.737176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.737176 (E_RNA) where: Base-Base interactions energy: -388.777 where: short stacking energy: -170.217 Base-Backbone interact. energy: -0.176 local terms energy: -201.784015 where: bonds (distance) C4'-P energy: -37.896 bonds (distance) P-C4' energy: -33.072 flat angles C4'-P-C4' energy: -43.161 flat angles P-C4'-P energy: -26.940 tors. eta vs tors. theta energy: -60.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -448.879234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.879234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.879234 (E_RNA) where: Base-Base interactions energy: -277.547 where: short stacking energy: -145.225 Base-Backbone interact. energy: -0.101 local terms energy: -171.230954 where: bonds (distance) C4'-P energy: -32.056 bonds (distance) P-C4' energy: -33.233 flat angles C4'-P-C4' energy: -34.226 flat angles P-C4'-P energy: -29.059 tors. eta vs tors. theta energy: -42.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -273.489532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.489532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.489532 (E_RNA) where: Base-Base interactions energy: -128.262 where: short stacking energy: -90.381 Base-Backbone interact. energy: -0.386 local terms energy: -144.841092 where: bonds (distance) C4'-P energy: -34.283 bonds (distance) P-C4' energy: -30.464 flat angles C4'-P-C4' energy: -33.280 flat angles P-C4'-P energy: -27.454 tors. eta vs tors. theta energy: -19.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -213.655044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.655044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.655044 (E_RNA) where: Base-Base interactions energy: -80.017 where: short stacking energy: -64.515 Base-Backbone interact. energy: -0.166 local terms energy: -133.472073 where: bonds (distance) C4'-P energy: -31.974 bonds (distance) P-C4' energy: -40.785 flat angles C4'-P-C4' energy: -35.753 flat angles P-C4'-P energy: -14.858 tors. eta vs tors. theta energy: -10.103 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: 9 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -220.324745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.324745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.324745 (E_RNA) where: Base-Base interactions energy: -85.082 where: short stacking energy: -45.599 Base-Backbone interact. energy: -1.916 local terms energy: -133.326635 where: bonds (distance) C4'-P energy: -37.506 bonds (distance) P-C4' energy: -40.894 flat angles C4'-P-C4' energy: -32.942 flat angles P-C4'-P energy: -23.935 tors. eta vs tors. theta energy: 1.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -183.654882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.654882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.654882 (E_RNA) where: Base-Base interactions energy: -47.252 where: short stacking energy: -41.703 Base-Backbone interact. energy: -0.673 local terms energy: -135.729582 where: bonds (distance) C4'-P energy: -35.794 bonds (distance) P-C4' energy: -34.218 flat angles C4'-P-C4' energy: -43.202 flat angles P-C4'-P energy: -25.817 tors. eta vs tors. theta energy: 3.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -721.136984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.136984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.136984 (E_RNA) where: Base-Base interactions energy: -496.436 where: short stacking energy: -218.173 Base-Backbone interact. energy: -0.357 local terms energy: -224.343203 where: bonds (distance) C4'-P energy: -40.725 bonds (distance) P-C4' energy: -40.145 flat angles C4'-P-C4' energy: -47.242 flat angles P-C4'-P energy: -28.081 tors. eta vs tors. theta energy: -68.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -702.945902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.945902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.945902 (E_RNA) where: Base-Base interactions energy: -484.605 where: short stacking energy: -205.482 Base-Backbone interact. energy: 0.318 local terms energy: -218.659639 where: bonds (distance) C4'-P energy: -41.650 bonds (distance) P-C4' energy: -40.384 flat angles C4'-P-C4' energy: -46.398 flat angles P-C4'-P energy: -29.379 tors. eta vs tors. theta energy: -60.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -611.763117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.763117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.763117 (E_RNA) where: Base-Base interactions energy: -412.999 where: short stacking energy: -184.485 Base-Backbone interact. energy: 1.826 local terms energy: -200.589911 where: bonds (distance) C4'-P energy: -41.831 bonds (distance) P-C4' energy: -37.345 flat angles C4'-P-C4' energy: -38.148 flat angles P-C4'-P energy: -25.629 tors. eta vs tors. theta energy: -57.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -581.765559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.765559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.765559 (E_RNA) where: Base-Base interactions energy: -394.882 where: short stacking energy: -175.168 Base-Backbone interact. energy: -0.128 local terms energy: -186.755468 where: bonds (distance) C4'-P energy: -34.678 bonds (distance) P-C4' energy: -37.396 flat angles C4'-P-C4' energy: -33.747 flat angles P-C4'-P energy: -28.980 tors. eta vs tors. theta energy: -51.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -518.459710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.459710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.459710 (E_RNA) where: Base-Base interactions energy: -331.357 where: short stacking energy: -170.216 Base-Backbone interact. energy: -1.155 local terms energy: -185.947677 where: bonds (distance) C4'-P energy: -37.474 bonds (distance) P-C4' energy: -35.465 flat angles C4'-P-C4' energy: -39.841 flat angles P-C4'-P energy: -30.147 tors. eta vs tors. theta energy: -43.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -446.274597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.274597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.274597 (E_RNA) where: Base-Base interactions energy: -280.074 where: short stacking energy: -135.400 Base-Backbone interact. energy: 4.321 local terms energy: -170.521467 where: bonds (distance) C4'-P energy: -43.237 bonds (distance) P-C4' energy: -39.088 flat angles C4'-P-C4' energy: -32.968 flat angles P-C4'-P energy: -24.841 tors. eta vs tors. theta energy: -30.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -271.604049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.604049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.604049 (E_RNA) where: Base-Base interactions energy: -126.466 where: short stacking energy: -90.747 Base-Backbone interact. energy: -0.099 local terms energy: -145.039036 where: bonds (distance) C4'-P energy: -32.672 bonds (distance) P-C4' energy: -40.549 flat angles C4'-P-C4' energy: -42.749 flat angles P-C4'-P energy: -24.903 tors. eta vs tors. theta energy: -4.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -197.805736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.805736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.805736 (E_RNA) where: Base-Base interactions energy: -85.953 where: short stacking energy: -70.273 Base-Backbone interact. energy: 0.950 local terms energy: -112.802781 where: bonds (distance) C4'-P energy: -26.838 bonds (distance) P-C4' energy: -28.383 flat angles C4'-P-C4' energy: -35.754 flat angles P-C4'-P energy: -25.834 tors. eta vs tors. theta energy: 4.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -200.513757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.513757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.513757 (E_RNA) where: Base-Base interactions energy: -76.291 where: short stacking energy: -73.975 Base-Backbone interact. energy: -0.536 local terms energy: -123.687362 where: bonds (distance) C4'-P energy: -35.847 bonds (distance) P-C4' energy: -29.167 flat angles C4'-P-C4' energy: -40.558 flat angles P-C4'-P energy: -6.329 tors. eta vs tors. theta energy: -11.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -182.611291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.611291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.611291 (E_RNA) where: Base-Base interactions energy: -62.593 where: short stacking energy: -53.684 Base-Backbone interact. energy: 0.291 local terms energy: -120.309076 where: bonds (distance) C4'-P energy: -38.565 bonds (distance) P-C4' energy: -33.936 flat angles C4'-P-C4' energy: -27.713 flat angles P-C4'-P energy: -23.130 tors. eta vs tors. theta energy: 3.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -737.987591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.987591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.987591 (E_RNA) where: Base-Base interactions energy: -510.044 where: short stacking energy: -212.975 Base-Backbone interact. energy: -0.422 local terms energy: -227.522258 where: bonds (distance) C4'-P energy: -45.870 bonds (distance) P-C4' energy: -44.068 flat angles C4'-P-C4' energy: -43.931 flat angles P-C4'-P energy: -32.956 tors. eta vs tors. theta energy: -60.698 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: 94 Temperature: 0.950000 Total energy: -701.347844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.347844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.347844 (E_RNA) where: Base-Base interactions energy: -479.626 where: short stacking energy: -209.905 Base-Backbone interact. energy: 2.434 local terms energy: -224.155781 where: bonds (distance) C4'-P energy: -38.192 bonds (distance) P-C4' energy: -44.171 flat angles C4'-P-C4' energy: -46.665 flat angles P-C4'-P energy: -30.007 tors. eta vs tors. theta energy: -65.121 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: 4 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -619.411198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.411198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.411198 (E_RNA) where: Base-Base interactions energy: -418.642 where: short stacking energy: -186.831 Base-Backbone interact. energy: -0.668 local terms energy: -200.101254 where: bonds (distance) C4'-P energy: -40.531 bonds (distance) P-C4' energy: -34.293 flat angles C4'-P-C4' energy: -42.549 flat angles P-C4'-P energy: -26.277 tors. eta vs tors. theta energy: -56.451 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: 4, replica: 8 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -594.354225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.354225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.354225 (E_RNA) where: Base-Base interactions energy: -383.246 where: short stacking energy: -182.303 Base-Backbone interact. energy: -0.513 local terms energy: -210.595810 where: bonds (distance) C4'-P energy: -40.875 bonds (distance) P-C4' energy: -33.394 flat angles C4'-P-C4' energy: -44.203 flat angles P-C4'-P energy: -32.180 tors. eta vs tors. theta energy: -59.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -521.832853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.832853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.832853 (E_RNA) where: Base-Base interactions energy: -351.230 where: short stacking energy: -169.397 Base-Backbone interact. energy: 0.044 local terms energy: -170.646993 where: bonds (distance) C4'-P energy: -27.696 bonds (distance) P-C4' energy: -34.049 flat angles C4'-P-C4' energy: -39.933 flat angles P-C4'-P energy: -26.710 tors. eta vs tors. theta energy: -42.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -404.424889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.424889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.424889 (E_RNA) where: Base-Base interactions energy: -257.017 where: short stacking energy: -119.476 Base-Backbone interact. energy: 2.721 local terms energy: -150.128761 where: bonds (distance) C4'-P energy: -34.339 bonds (distance) P-C4' energy: -41.959 flat angles C4'-P-C4' energy: -31.525 flat angles P-C4'-P energy: -22.135 tors. eta vs tors. theta energy: -20.171 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: 7 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -273.822173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.822173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.822173 (E_RNA) where: Base-Base interactions energy: -127.281 where: short stacking energy: -80.432 Base-Backbone interact. energy: -0.715 local terms energy: -145.826448 where: bonds (distance) C4'-P energy: -32.971 bonds (distance) P-C4' energy: -43.167 flat angles C4'-P-C4' energy: -31.381 flat angles P-C4'-P energy: -24.933 tors. eta vs tors. theta energy: -13.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -214.524891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.524891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.524891 (E_RNA) where: Base-Base interactions energy: -83.348 where: short stacking energy: -63.665 Base-Backbone interact. energy: -0.455 local terms energy: -130.721634 where: bonds (distance) C4'-P energy: -25.145 bonds (distance) P-C4' energy: -43.062 flat angles C4'-P-C4' energy: -34.910 flat angles P-C4'-P energy: -25.552 tors. eta vs tors. theta energy: -2.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -190.079431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.079431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.079431 (E_RNA) where: Base-Base interactions energy: -73.417 where: short stacking energy: -62.582 Base-Backbone interact. energy: -0.870 local terms energy: -115.793163 where: bonds (distance) C4'-P energy: -31.789 bonds (distance) P-C4' energy: -42.834 flat angles C4'-P-C4' energy: -15.075 flat angles P-C4'-P energy: -24.246 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: 10, replica: 2 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -178.548787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.548787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.548787 (E_RNA) where: Base-Base interactions energy: -61.392 where: short stacking energy: -56.926 Base-Backbone interact. energy: -1.110 local terms energy: -116.046101 where: bonds (distance) C4'-P energy: -31.837 bonds (distance) P-C4' energy: -37.744 flat angles C4'-P-C4' energy: -31.266 flat angles P-C4'-P energy: -18.218 tors. eta vs tors. theta energy: 3.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -712.825597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.825597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.825597 (E_RNA) where: Base-Base interactions energy: -494.126 where: short stacking energy: -205.862 Base-Backbone interact. energy: 0.344 local terms energy: -219.044112 where: bonds (distance) C4'-P energy: -40.215 bonds (distance) P-C4' energy: -42.889 flat angles C4'-P-C4' energy: -47.642 flat angles P-C4'-P energy: -28.640 tors. eta vs tors. theta energy: -59.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -719.106343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.106343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.106343 (E_RNA) where: Base-Base interactions energy: -500.117 where: short stacking energy: -205.439 Base-Backbone interact. energy: -1.194 local terms energy: -217.795267 where: bonds (distance) C4'-P energy: -37.782 bonds (distance) P-C4' energy: -38.619 flat angles C4'-P-C4' energy: -46.332 flat angles P-C4'-P energy: -36.895 tors. eta vs tors. theta energy: -58.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -619.663972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.663972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.663972 (E_RNA) where: Base-Base interactions energy: -402.801 where: short stacking energy: -187.605 Base-Backbone interact. energy: 0.180 local terms energy: -217.042957 where: bonds (distance) C4'-P energy: -34.667 bonds (distance) P-C4' energy: -47.938 flat angles C4'-P-C4' energy: -41.642 flat angles P-C4'-P energy: -36.112 tors. eta vs tors. theta energy: -56.684 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: 8 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -599.689391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.689391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.689391 (E_RNA) where: Base-Base interactions energy: -391.554 where: short stacking energy: -195.916 Base-Backbone interact. energy: -0.215 local terms energy: -207.920717 where: bonds (distance) C4'-P energy: -37.440 bonds (distance) P-C4' energy: -39.753 flat angles C4'-P-C4' energy: -46.018 flat angles P-C4'-P energy: -29.564 tors. eta vs tors. theta energy: -55.145 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: 10 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -508.915627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.915627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.915627 (E_RNA) where: Base-Base interactions energy: -315.470 where: short stacking energy: -153.373 Base-Backbone interact. energy: -1.677 local terms energy: -191.768519 where: bonds (distance) C4'-P energy: -34.449 bonds (distance) P-C4' energy: -43.670 flat angles C4'-P-C4' energy: -42.605 flat angles P-C4'-P energy: -29.322 tors. eta vs tors. theta energy: -41.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -409.844623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.844623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.844623 (E_RNA) where: Base-Base interactions energy: -233.850 where: short stacking energy: -113.300 Base-Backbone interact. energy: 0.352 local terms energy: -176.346993 where: bonds (distance) C4'-P energy: -40.553 bonds (distance) P-C4' energy: -38.685 flat angles C4'-P-C4' energy: -40.609 flat angles P-C4'-P energy: -23.423 tors. eta vs tors. theta energy: -33.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -267.458917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.458917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.458917 (E_RNA) where: Base-Base interactions energy: -138.929 where: short stacking energy: -99.934 Base-Backbone interact. energy: 1.459 local terms energy: -129.989333 where: bonds (distance) C4'-P energy: -39.591 bonds (distance) P-C4' energy: -37.219 flat angles C4'-P-C4' energy: -30.860 flat angles P-C4'-P energy: -20.225 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: 8, replica: 6 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -240.978380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.978380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.978380 (E_RNA) where: Base-Base interactions energy: -112.997 where: short stacking energy: -80.610 Base-Backbone interact. energy: -0.476 local terms energy: -127.505639 where: bonds (distance) C4'-P energy: -36.631 bonds (distance) P-C4' energy: -41.245 flat angles C4'-P-C4' energy: -30.670 flat angles P-C4'-P energy: -9.956 tors. eta vs tors. theta energy: -9.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -178.452615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.452615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.452615 (E_RNA) where: Base-Base interactions energy: -50.622 where: short stacking energy: -48.298 Base-Backbone interact. energy: -0.642 local terms energy: -127.188946 where: bonds (distance) C4'-P energy: -40.141 bonds (distance) P-C4' energy: -35.806 flat angles C4'-P-C4' energy: -26.966 flat angles P-C4'-P energy: -26.231 tors. eta vs tors. theta energy: 1.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -204.562478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.562478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.562478 (E_RNA) where: Base-Base interactions energy: -85.791 where: short stacking energy: -55.339 Base-Backbone interact. energy: 1.512 local terms energy: -120.283838 where: bonds (distance) C4'-P energy: -36.417 bonds (distance) P-C4' energy: -36.692 flat angles C4'-P-C4' energy: -31.953 flat angles P-C4'-P energy: -21.238 tors. eta vs tors. theta energy: 6.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -718.323392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.323392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.323392 (E_RNA) where: Base-Base interactions energy: -485.183 where: short stacking energy: -212.483 Base-Backbone interact. energy: -0.702 local terms energy: -232.438693 where: bonds (distance) C4'-P energy: -41.697 bonds (distance) P-C4' energy: -45.256 flat angles C4'-P-C4' energy: -44.352 flat angles P-C4'-P energy: -33.634 tors. eta vs tors. theta energy: -67.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -706.439300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.439300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.439300 (E_RNA) where: Base-Base interactions energy: -487.643 where: short stacking energy: -206.967 Base-Backbone interact. energy: -0.387 local terms energy: -218.409780 where: bonds (distance) C4'-P energy: -33.278 bonds (distance) P-C4' energy: -43.724 flat angles C4'-P-C4' energy: -45.249 flat angles P-C4'-P energy: -30.580 tors. eta vs tors. theta energy: -65.579 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: 4 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -648.860893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.860893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.860893 (E_RNA) where: Base-Base interactions energy: -432.051 where: short stacking energy: -197.243 Base-Backbone interact. energy: -0.479 local terms energy: -216.330893 where: bonds (distance) C4'-P energy: -37.968 bonds (distance) P-C4' energy: -42.695 flat angles C4'-P-C4' energy: -45.999 flat angles P-C4'-P energy: -31.381 tors. eta vs tors. theta energy: -58.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -577.497360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.497360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.497360 (E_RNA) where: Base-Base interactions energy: -390.631 where: short stacking energy: -180.507 Base-Backbone interact. energy: -1.152 local terms energy: -185.714580 where: bonds (distance) C4'-P energy: -36.242 bonds (distance) P-C4' energy: -38.240 flat angles C4'-P-C4' energy: -36.658 flat angles P-C4'-P energy: -24.773 tors. eta vs tors. theta energy: -49.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -543.058432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.058432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.058432 (E_RNA) where: Base-Base interactions energy: -338.649 where: short stacking energy: -164.164 Base-Backbone interact. energy: -0.588 local terms energy: -203.820622 where: bonds (distance) C4'-P energy: -41.808 bonds (distance) P-C4' energy: -43.666 flat angles C4'-P-C4' energy: -41.238 flat angles P-C4'-P energy: -25.756 tors. eta vs tors. theta energy: -51.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -396.850331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.850331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.850331 (E_RNA) where: Base-Base interactions energy: -237.091 where: short stacking energy: -116.242 Base-Backbone interact. energy: -0.320 local terms energy: -159.439282 where: bonds (distance) C4'-P energy: -28.195 bonds (distance) P-C4' energy: -40.856 flat angles C4'-P-C4' energy: -39.542 flat angles P-C4'-P energy: -23.344 tors. eta vs tors. theta energy: -27.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -299.969428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.969428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.969428 (E_RNA) where: Base-Base interactions energy: -174.510 where: short stacking energy: -101.411 Base-Backbone interact. energy: -0.763 local terms energy: -124.696379 where: bonds (distance) C4'-P energy: -23.272 bonds (distance) P-C4' energy: -42.305 flat angles C4'-P-C4' energy: -26.685 flat angles P-C4'-P energy: -18.873 tors. eta vs tors. theta energy: -13.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -211.027822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.027822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.027822 (E_RNA) where: Base-Base interactions energy: -79.794 where: short stacking energy: -65.064 Base-Backbone interact. energy: -2.400 local terms energy: -128.833862 where: bonds (distance) C4'-P energy: -29.503 bonds (distance) P-C4' energy: -44.047 flat angles C4'-P-C4' energy: -30.672 flat angles P-C4'-P energy: -17.387 tors. eta vs tors. theta energy: -7.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -213.631739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.631739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.631739 (E_RNA) where: Base-Base interactions energy: -80.966 where: short stacking energy: -58.108 Base-Backbone interact. energy: 3.835 local terms energy: -136.500269 where: bonds (distance) C4'-P energy: -33.811 bonds (distance) P-C4' energy: -39.910 flat angles C4'-P-C4' energy: -34.525 flat angles P-C4'-P energy: -16.777 tors. eta vs tors. theta energy: -11.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -191.643230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.643230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.643230 (E_RNA) where: Base-Base interactions energy: -74.048 where: short stacking energy: -62.937 Base-Backbone interact. energy: -0.856 local terms energy: -116.738509 where: bonds (distance) C4'-P energy: -39.473 bonds (distance) P-C4' energy: -35.275 flat angles C4'-P-C4' energy: -32.374 flat angles P-C4'-P energy: -11.077 tors. eta vs tors. theta energy: 1.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -738.416392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.416392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.416392 (E_RNA) where: Base-Base interactions energy: -501.750 where: short stacking energy: -218.756 Base-Backbone interact. energy: -1.356 local terms energy: -235.310507 where: bonds (distance) C4'-P energy: -36.205 bonds (distance) P-C4' energy: -47.876 flat angles C4'-P-C4' energy: -51.694 flat angles P-C4'-P energy: -29.433 tors. eta vs tors. theta energy: -70.101 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: 2, replica: 4 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -650.332118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.332118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.332118 (E_RNA) where: Base-Base interactions energy: -440.403 where: short stacking energy: -206.682 Base-Backbone interact. energy: 0.240 local terms energy: -210.168259 where: bonds (distance) C4'-P energy: -42.077 bonds (distance) P-C4' energy: -32.271 flat angles C4'-P-C4' energy: -42.745 flat angles P-C4'-P energy: -30.118 tors. eta vs tors. theta energy: -62.957 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: 1 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -695.902502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.902502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.902502 (E_RNA) where: Base-Base interactions energy: -469.413 where: short stacking energy: -199.967 Base-Backbone interact. energy: -1.284 local terms energy: -225.205669 where: bonds (distance) C4'-P energy: -39.555 bonds (distance) P-C4' energy: -43.829 flat angles C4'-P-C4' energy: -47.339 flat angles P-C4'-P energy: -28.306 tors. eta vs tors. theta energy: -66.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -559.141295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.141295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.141295 (E_RNA) where: Base-Base interactions energy: -387.604 where: short stacking energy: -172.861 Base-Backbone interact. energy: -0.509 local terms energy: -171.028538 where: bonds (distance) C4'-P energy: -38.879 bonds (distance) P-C4' energy: -34.427 flat angles C4'-P-C4' energy: -38.634 flat angles P-C4'-P energy: -20.460 tors. eta vs tors. theta energy: -38.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -551.699279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.699279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.699279 (E_RNA) where: Base-Base interactions energy: -351.587 where: short stacking energy: -171.935 Base-Backbone interact. energy: -0.190 local terms energy: -199.921666 where: bonds (distance) C4'-P energy: -42.640 bonds (distance) P-C4' energy: -31.323 flat angles C4'-P-C4' energy: -44.399 flat angles P-C4'-P energy: -28.728 tors. eta vs tors. theta energy: -52.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -424.964274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.964274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.964274 (E_RNA) where: Base-Base interactions energy: -259.815 where: short stacking energy: -125.030 Base-Backbone interact. energy: -0.803 local terms energy: -164.345424 where: bonds (distance) C4'-P energy: -40.483 bonds (distance) P-C4' energy: -39.583 flat angles C4'-P-C4' energy: -33.343 flat angles P-C4'-P energy: -24.484 tors. eta vs tors. theta energy: -26.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -310.539245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.539245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.539245 (E_RNA) where: Base-Base interactions energy: -181.064 where: short stacking energy: -98.744 Base-Backbone interact. energy: -0.307 local terms energy: -129.168028 where: bonds (distance) C4'-P energy: -37.542 bonds (distance) P-C4' energy: -28.893 flat angles C4'-P-C4' energy: -35.241 flat angles P-C4'-P energy: -25.229 tors. eta vs tors. theta energy: -2.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -213.372571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.372571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.372571 (E_RNA) where: Base-Base interactions energy: -106.465 where: short stacking energy: -78.478 Base-Backbone interact. energy: 2.539 local terms energy: -109.446637 where: bonds (distance) C4'-P energy: -30.342 bonds (distance) P-C4' energy: -42.096 flat angles C4'-P-C4' energy: -20.259 flat angles P-C4'-P energy: -17.837 tors. eta vs tors. theta energy: 1.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -188.109511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.109511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.109511 (E_RNA) where: Base-Base interactions energy: -55.884 where: short stacking energy: -55.686 Base-Backbone interact. energy: -2.004 local terms energy: -130.221540 where: bonds (distance) C4'-P energy: -30.119 bonds (distance) P-C4' energy: -38.847 flat angles C4'-P-C4' energy: -37.254 flat angles P-C4'-P energy: -18.967 tors. eta vs tors. theta energy: -5.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -186.775444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.775444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.775444 (E_RNA) where: Base-Base interactions energy: -48.421 where: short stacking energy: -46.961 Base-Backbone interact. energy: -0.242 local terms energy: -138.112131 where: bonds (distance) C4'-P energy: -42.787 bonds (distance) P-C4' energy: -42.601 flat angles C4'-P-C4' energy: -33.586 flat angles P-C4'-P energy: -13.257 tors. eta vs tors. theta energy: -5.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -747.435004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.435004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.435004 (E_RNA) where: Base-Base interactions energy: -519.846 where: short stacking energy: -223.108 Base-Backbone interact. energy: -0.923 local terms energy: -226.665776 where: bonds (distance) C4'-P energy: -40.628 bonds (distance) P-C4' energy: -38.941 flat angles C4'-P-C4' energy: -47.502 flat angles P-C4'-P energy: -31.122 tors. eta vs tors. theta energy: -68.473 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: 4 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -657.076097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.076097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.076097 (E_RNA) where: Base-Base interactions energy: -429.720 where: short stacking energy: -193.148 Base-Backbone interact. energy: -0.705 local terms energy: -226.651017 where: bonds (distance) C4'-P energy: -44.026 bonds (distance) P-C4' energy: -44.259 flat angles C4'-P-C4' energy: -48.645 flat angles P-C4'-P energy: -25.176 tors. eta vs tors. theta energy: -64.545 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: 98 Temperature: 1.000000 Total energy: -700.036455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.036455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.036455 (E_RNA) where: Base-Base interactions energy: -486.540 where: short stacking energy: -210.371 Base-Backbone interact. energy: -0.251 local terms energy: -213.245826 where: bonds (distance) C4'-P energy: -33.402 bonds (distance) P-C4' energy: -38.357 flat angles C4'-P-C4' energy: -44.012 flat angles P-C4'-P energy: -29.381 tors. eta vs tors. theta energy: -68.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -600.544370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.544370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.544370 (E_RNA) where: Base-Base interactions energy: -395.593 where: short stacking energy: -194.358 Base-Backbone interact. energy: -0.425 local terms energy: -204.527075 where: bonds (distance) C4'-P energy: -33.639 bonds (distance) P-C4' energy: -42.047 flat angles C4'-P-C4' energy: -38.768 flat angles P-C4'-P energy: -31.599 tors. eta vs tors. theta energy: -58.474 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: 5, replica: 10 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -558.111820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.111820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.111820 (E_RNA) where: Base-Base interactions energy: -370.102 where: short stacking energy: -174.873 Base-Backbone interact. energy: -0.143 local terms energy: -187.866849 where: bonds (distance) C4'-P energy: -33.011 bonds (distance) P-C4' energy: -40.644 flat angles C4'-P-C4' energy: -43.191 flat angles P-C4'-P energy: -18.545 tors. eta vs tors. theta energy: -52.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -382.914951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.914951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.914951 (E_RNA) where: Base-Base interactions energy: -234.152 where: short stacking energy: -112.587 Base-Backbone interact. energy: -0.947 local terms energy: -147.815349 where: bonds (distance) C4'-P energy: -31.812 bonds (distance) P-C4' energy: -38.049 flat angles C4'-P-C4' energy: -33.277 flat angles P-C4'-P energy: -20.928 tors. eta vs tors. theta energy: -23.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -308.994913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.994913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.994913 (E_RNA) where: Base-Base interactions energy: -170.183 where: short stacking energy: -101.208 Base-Backbone interact. energy: -1.022 local terms energy: -137.790227 where: bonds (distance) C4'-P energy: -31.038 bonds (distance) P-C4' energy: -35.858 flat angles C4'-P-C4' energy: -33.532 flat angles P-C4'-P energy: -14.934 tors. eta vs tors. theta energy: -22.428 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: 2 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -211.259801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.259801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.259801 (E_RNA) where: Base-Base interactions energy: -76.190 where: short stacking energy: -52.663 Base-Backbone interact. energy: 2.072 local terms energy: -137.141722 where: bonds (distance) C4'-P energy: -40.835 bonds (distance) P-C4' energy: -31.364 flat angles C4'-P-C4' energy: -32.567 flat angles P-C4'-P energy: -22.616 tors. eta vs tors. theta energy: -9.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -199.957949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.957949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.957949 (E_RNA) where: Base-Base interactions energy: -82.419 where: short stacking energy: -58.652 Base-Backbone interact. energy: -0.835 local terms energy: -116.703886 where: bonds (distance) C4'-P energy: -29.311 bonds (distance) P-C4' energy: -41.824 flat angles C4'-P-C4' energy: -31.281 flat angles P-C4'-P energy: -16.332 tors. eta vs tors. theta energy: 2.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -174.063352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.063352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.063352 (E_RNA) where: Base-Base interactions energy: -62.780 where: short stacking energy: -50.766 Base-Backbone interact. energy: -1.279 local terms energy: -110.004037 where: bonds (distance) C4'-P energy: -31.188 bonds (distance) P-C4' energy: -30.475 flat angles C4'-P-C4' energy: -37.033 flat angles P-C4'-P energy: -13.966 tors. eta vs tors. theta energy: 2.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -732.578023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.578023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.578023 (E_RNA) where: Base-Base interactions energy: -512.301 where: short stacking energy: -201.040 Base-Backbone interact. energy: -3.216 local terms energy: -217.061343 where: bonds (distance) C4'-P energy: -41.132 bonds (distance) P-C4' energy: -42.055 flat angles C4'-P-C4' energy: -40.877 flat angles P-C4'-P energy: -26.608 tors. eta vs tors. theta energy: -66.390 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: 1 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -698.179233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.179233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.179233 (E_RNA) where: Base-Base interactions energy: -489.786 where: short stacking energy: -211.367 Base-Backbone interact. energy: 1.982 local terms energy: -210.375752 where: bonds (distance) C4'-P energy: -30.369 bonds (distance) P-C4' energy: -36.488 flat angles C4'-P-C4' energy: -46.195 flat angles P-C4'-P energy: -32.626 tors. eta vs tors. theta energy: -64.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -622.065337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.065337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.065337 (E_RNA) where: Base-Base interactions energy: -400.276 where: short stacking energy: -191.327 Base-Backbone interact. energy: -0.931 local terms energy: -220.858634 where: bonds (distance) C4'-P energy: -40.700 bonds (distance) P-C4' energy: -46.887 flat angles C4'-P-C4' energy: -36.731 flat angles P-C4'-P energy: -28.557 tors. eta vs tors. theta energy: -67.984 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: 8 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -614.136157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.136157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.136157 (E_RNA) where: Base-Base interactions energy: -404.114 where: short stacking energy: -191.850 Base-Backbone interact. energy: -0.289 local terms energy: -209.732768 where: bonds (distance) C4'-P energy: -39.695 bonds (distance) P-C4' energy: -36.392 flat angles C4'-P-C4' energy: -42.530 flat angles P-C4'-P energy: -31.356 tors. eta vs tors. theta energy: -59.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -538.673318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.673318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.673318 (E_RNA) where: Base-Base interactions energy: -341.689 where: short stacking energy: -163.606 Base-Backbone interact. energy: -0.948 local terms energy: -196.036382 where: bonds (distance) C4'-P energy: -33.307 bonds (distance) P-C4' energy: -43.445 flat angles C4'-P-C4' energy: -43.829 flat angles P-C4'-P energy: -25.248 tors. eta vs tors. theta energy: -50.207 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: 3 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -380.800148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.800148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.800148 (E_RNA) where: Base-Base interactions energy: -221.200 where: short stacking energy: -95.710 Base-Backbone interact. energy: -0.699 local terms energy: -158.901352 where: bonds (distance) C4'-P energy: -34.137 bonds (distance) P-C4' energy: -34.987 flat angles C4'-P-C4' energy: -39.889 flat angles P-C4'-P energy: -33.070 tors. eta vs tors. theta energy: -16.820 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: 99 Temperature: 1.200000 Total energy: -344.758846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.758846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.758846 (E_RNA) where: Base-Base interactions energy: -205.339 where: short stacking energy: -94.409 Base-Backbone interact. energy: 2.964 local terms energy: -142.384217 where: bonds (distance) C4'-P energy: -28.357 bonds (distance) P-C4' energy: -41.267 flat angles C4'-P-C4' energy: -35.590 flat angles P-C4'-P energy: -28.091 tors. eta vs tors. theta energy: -9.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -211.756081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.756081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.756081 (E_RNA) where: Base-Base interactions energy: -81.618 where: short stacking energy: -62.229 Base-Backbone interact. energy: -2.068 local terms energy: -128.070569 where: bonds (distance) C4'-P energy: -33.582 bonds (distance) P-C4' energy: -37.061 flat angles C4'-P-C4' energy: -31.044 flat angles P-C4'-P energy: -21.531 tors. eta vs tors. theta energy: -4.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -197.934128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.934128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.934128 (E_RNA) where: Base-Base interactions energy: -84.158 where: short stacking energy: -79.230 Base-Backbone interact. energy: -0.832 local terms energy: -112.944297 where: bonds (distance) C4'-P energy: -42.134 bonds (distance) P-C4' energy: -32.062 flat angles C4'-P-C4' energy: -26.176 flat angles P-C4'-P energy: -16.335 tors. eta vs tors. theta energy: 3.763 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: 10, replica: 9 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -178.758499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.758499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.758499 (E_RNA) where: Base-Base interactions energy: -61.036 where: short stacking energy: -57.884 Base-Backbone interact. energy: 1.721 local terms energy: -119.443484 where: bonds (distance) C4'-P energy: -33.674 bonds (distance) P-C4' energy: -39.255 flat angles C4'-P-C4' energy: -34.165 flat angles P-C4'-P energy: -16.835 tors. eta vs tors. theta energy: 4.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -741.604805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.604805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.604805 (E_RNA) where: Base-Base interactions energy: -508.135 where: short stacking energy: -223.987 Base-Backbone interact. energy: -0.715 local terms energy: -232.755142 where: bonds (distance) C4'-P energy: -43.723 bonds (distance) P-C4' energy: -42.894 flat angles C4'-P-C4' energy: -47.680 flat angles P-C4'-P energy: -29.200 tors. eta vs tors. theta energy: -69.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -704.414331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.414331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.414331 (E_RNA) where: Base-Base interactions energy: -483.163 where: short stacking energy: -208.791 Base-Backbone interact. energy: -0.033 local terms energy: -221.218315 where: bonds (distance) C4'-P energy: -34.526 bonds (distance) P-C4' energy: -37.974 flat angles C4'-P-C4' energy: -47.446 flat angles P-C4'-P energy: -32.973 tors. eta vs tors. theta energy: -68.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -634.202385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.202385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.202385 (E_RNA) where: Base-Base interactions energy: -415.451 where: short stacking energy: -188.439 Base-Backbone interact. energy: -0.095 local terms energy: -218.656384 where: bonds (distance) C4'-P energy: -39.741 bonds (distance) P-C4' energy: -46.983 flat angles C4'-P-C4' energy: -41.084 flat angles P-C4'-P energy: -31.530 tors. eta vs tors. theta energy: -59.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -614.554007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.554007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.554007 (E_RNA) where: Base-Base interactions energy: -413.239 where: short stacking energy: -193.491 Base-Backbone interact. energy: -0.671 local terms energy: -200.643286 where: bonds (distance) C4'-P energy: -41.995 bonds (distance) P-C4' energy: -34.770 flat angles C4'-P-C4' energy: -43.027 flat angles P-C4'-P energy: -22.615 tors. eta vs tors. theta energy: -58.235 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: 10 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -560.689791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.689791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.689791 (E_RNA) where: Base-Base interactions energy: -368.431 where: short stacking energy: -181.054 Base-Backbone interact. energy: -0.507 local terms energy: -191.752687 where: bonds (distance) C4'-P energy: -38.916 bonds (distance) P-C4' energy: -28.999 flat angles C4'-P-C4' energy: -41.772 flat angles P-C4'-P energy: -27.796 tors. eta vs tors. theta energy: -54.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -395.854653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.854653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.854653 (E_RNA) where: Base-Base interactions energy: -239.253 where: short stacking energy: -109.229 Base-Backbone interact. energy: -0.380 local terms energy: -156.222229 where: bonds (distance) C4'-P energy: -39.777 bonds (distance) P-C4' energy: -36.421 flat angles C4'-P-C4' energy: -39.700 flat angles P-C4'-P energy: -17.553 tors. eta vs tors. theta energy: -22.771 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: 7 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -349.590051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.590051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.590051 (E_RNA) where: Base-Base interactions energy: -193.537 where: short stacking energy: -101.129 Base-Backbone interact. energy: 0.139 local terms energy: -156.191371 where: bonds (distance) C4'-P energy: -40.839 bonds (distance) P-C4' energy: -40.276 flat angles C4'-P-C4' energy: -36.374 flat angles P-C4'-P energy: -15.540 tors. eta vs tors. theta energy: -23.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -230.278722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.278722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.278722 (E_RNA) where: Base-Base interactions energy: -97.900 where: short stacking energy: -77.764 Base-Backbone interact. energy: 0.261 local terms energy: -132.639381 where: bonds (distance) C4'-P energy: -37.238 bonds (distance) P-C4' energy: -39.591 flat angles C4'-P-C4' energy: -31.660 flat angles P-C4'-P energy: -22.159 tors. eta vs tors. theta energy: -1.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -199.599407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.599407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.599407 (E_RNA) where: Base-Base interactions energy: -82.986 where: short stacking energy: -68.493 Base-Backbone interact. energy: -0.311 local terms energy: -116.302645 where: bonds (distance) C4'-P energy: -31.931 bonds (distance) P-C4' energy: -38.057 flat angles C4'-P-C4' energy: -24.307 flat angles P-C4'-P energy: -18.630 tors. eta vs tors. theta energy: -3.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -188.234372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.234372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.234372 (E_RNA) where: Base-Base interactions energy: -76.401 where: short stacking energy: -61.106 Base-Backbone interact. energy: -0.659 local terms energy: -111.174571 where: bonds (distance) C4'-P energy: -28.104 bonds (distance) P-C4' energy: -34.912 flat angles C4'-P-C4' energy: -36.170 flat angles P-C4'-P energy: -17.925 tors. eta vs tors. theta energy: 5.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -741.958717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.958717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.958717 (E_RNA) where: Base-Base interactions energy: -524.984 where: short stacking energy: -223.325 Base-Backbone interact. energy: -0.956 local terms energy: -216.018508 where: bonds (distance) C4'-P energy: -32.703 bonds (distance) P-C4' energy: -40.740 flat angles C4'-P-C4' energy: -49.052 flat angles P-C4'-P energy: -23.314 tors. eta vs tors. theta energy: -70.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -702.493806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.493806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.493806 (E_RNA) where: Base-Base interactions energy: -473.438 where: short stacking energy: -212.015 Base-Backbone interact. energy: -0.246 local terms energy: -228.810647 where: bonds (distance) C4'-P energy: -38.108 bonds (distance) P-C4' energy: -42.752 flat angles C4'-P-C4' energy: -45.226 flat angles P-C4'-P energy: -35.062 tors. eta vs tors. theta energy: -67.662 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: 3, replica: 8 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -615.209774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.209774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.209774 (E_RNA) where: Base-Base interactions energy: -402.127 where: short stacking energy: -186.232 Base-Backbone interact. energy: 0.707 local terms energy: -213.790096 where: bonds (distance) C4'-P energy: -39.083 bonds (distance) P-C4' energy: -42.926 flat angles C4'-P-C4' energy: -45.116 flat angles P-C4'-P energy: -29.483 tors. eta vs tors. theta energy: -57.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -578.117121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.117121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.117121 (E_RNA) where: Base-Base interactions energy: -378.056 where: short stacking energy: -178.117 Base-Backbone interact. energy: -0.300 local terms energy: -199.761520 where: bonds (distance) C4'-P energy: -38.240 bonds (distance) P-C4' energy: -38.035 flat angles C4'-P-C4' energy: -40.363 flat angles P-C4'-P energy: -29.051 tors. eta vs tors. theta energy: -54.073 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: 101 Temperature: 1.100000 Total energy: -606.651162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.651162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.651162 (E_RNA) where: Base-Base interactions energy: -406.543 where: short stacking energy: -188.232 Base-Backbone interact. energy: -0.196 local terms energy: -199.913128 where: bonds (distance) C4'-P energy: -31.294 bonds (distance) P-C4' energy: -42.818 flat angles C4'-P-C4' energy: -38.270 flat angles P-C4'-P energy: -27.045 tors. eta vs tors. theta energy: -60.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -400.684901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.684901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.684901 (E_RNA) where: Base-Base interactions energy: -237.542 where: short stacking energy: -132.033 Base-Backbone interact. energy: -0.648 local terms energy: -162.494652 where: bonds (distance) C4'-P energy: -34.179 bonds (distance) P-C4' energy: -39.740 flat angles C4'-P-C4' energy: -34.344 flat angles P-C4'-P energy: -24.562 tors. eta vs tors. theta energy: -29.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -348.871178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.871178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.871178 (E_RNA) where: Base-Base interactions energy: -212.092 where: short stacking energy: -89.000 Base-Backbone interact. energy: -0.171 local terms energy: -136.607940 where: bonds (distance) C4'-P energy: -33.800 bonds (distance) P-C4' energy: -31.127 flat angles C4'-P-C4' energy: -34.415 flat angles P-C4'-P energy: -23.211 tors. eta vs tors. theta energy: -14.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -199.121646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.121646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.121646 (E_RNA) where: Base-Base interactions energy: -68.631 where: short stacking energy: -63.218 Base-Backbone interact. energy: 0.705 local terms energy: -131.195678 where: bonds (distance) C4'-P energy: -34.758 bonds (distance) P-C4' energy: -34.533 flat angles C4'-P-C4' energy: -33.331 flat angles P-C4'-P energy: -23.070 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: 9, replica: 6 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -196.214191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.214191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.214191 (E_RNA) where: Base-Base interactions energy: -82.823 where: short stacking energy: -66.231 Base-Backbone interact. energy: -0.190 local terms energy: -113.201308 where: bonds (distance) C4'-P energy: -22.934 bonds (distance) P-C4' energy: -37.105 flat angles C4'-P-C4' energy: -27.207 flat angles P-C4'-P energy: -20.995 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: 10, replica: 2 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -182.546195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.546195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.546195 (E_RNA) where: Base-Base interactions energy: -67.566 where: short stacking energy: -42.701 Base-Backbone interact. energy: -0.861 local terms energy: -114.119034 where: bonds (distance) C4'-P energy: -34.453 bonds (distance) P-C4' energy: -37.490 flat angles C4'-P-C4' energy: -27.107 flat angles P-C4'-P energy: -15.297 tors. eta vs tors. theta energy: 0.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -736.893893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.893893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.893893 (E_RNA) where: Base-Base interactions energy: -498.487 where: short stacking energy: -208.620 Base-Backbone interact. energy: -0.461 local terms energy: -237.945860 where: bonds (distance) C4'-P energy: -42.896 bonds (distance) P-C4' energy: -39.559 flat angles C4'-P-C4' energy: -51.508 flat angles P-C4'-P energy: -37.201 tors. eta vs tors. theta energy: -66.782 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: 1 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -714.570107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.570107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.570107 (E_RNA) where: Base-Base interactions energy: -481.589 where: short stacking energy: -206.037 Base-Backbone interact. energy: -0.074 local terms energy: -232.906683 where: bonds (distance) C4'-P energy: -38.047 bonds (distance) P-C4' energy: -40.373 flat angles C4'-P-C4' energy: -50.040 flat angles P-C4'-P energy: -36.612 tors. eta vs tors. theta energy: -67.835 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: 102 Temperature: 1.000000 Total energy: -623.018391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.018391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.018391 (E_RNA) where: Base-Base interactions energy: -416.039 where: short stacking energy: -185.855 Base-Backbone interact. energy: 0.558 local terms energy: -207.536954 where: bonds (distance) C4'-P energy: -33.222 bonds (distance) P-C4' energy: -42.833 flat angles C4'-P-C4' energy: -49.361 flat angles P-C4'-P energy: -28.150 tors. eta vs tors. theta energy: -53.971 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: 10 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -565.496078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.496078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.496078 (E_RNA) where: Base-Base interactions energy: -366.245 where: short stacking energy: -185.671 Base-Backbone interact. energy: -1.432 local terms energy: -197.819087 where: bonds (distance) C4'-P energy: -28.761 bonds (distance) P-C4' energy: -35.578 flat angles C4'-P-C4' energy: -47.207 flat angles P-C4'-P energy: -31.309 tors. eta vs tors. theta energy: -54.964 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: 4 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -606.945273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.945273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.945273 (E_RNA) where: Base-Base interactions energy: -409.846 where: short stacking energy: -186.506 Base-Backbone interact. energy: 0.740 local terms energy: -197.840025 where: bonds (distance) C4'-P energy: -36.189 bonds (distance) P-C4' energy: -34.441 flat angles C4'-P-C4' energy: -43.993 flat angles P-C4'-P energy: -25.407 tors. eta vs tors. theta energy: -57.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -391.387966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.387966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.387966 (E_RNA) where: Base-Base interactions energy: -229.183 where: short stacking energy: -110.343 Base-Backbone interact. energy: -0.183 local terms energy: -162.021933 where: bonds (distance) C4'-P energy: -40.964 bonds (distance) P-C4' energy: -33.965 flat angles C4'-P-C4' energy: -29.714 flat angles P-C4'-P energy: -29.680 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: 7, replica: 3 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -359.977803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.977803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.977803 (E_RNA) where: Base-Base interactions energy: -193.551 where: short stacking energy: -108.715 Base-Backbone interact. energy: -1.137 local terms energy: -165.289945 where: bonds (distance) C4'-P energy: -33.808 bonds (distance) P-C4' energy: -40.869 flat angles C4'-P-C4' energy: -37.663 flat angles P-C4'-P energy: -25.079 tors. eta vs tors. theta energy: -27.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -211.934260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.934260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.934260 (E_RNA) where: Base-Base interactions energy: -80.643 where: short stacking energy: -66.494 Base-Backbone interact. energy: -0.568 local terms energy: -130.722949 where: bonds (distance) C4'-P energy: -36.532 bonds (distance) P-C4' energy: -36.252 flat angles C4'-P-C4' energy: -37.790 flat angles P-C4'-P energy: -21.549 tors. eta vs tors. theta energy: 1.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -189.453961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.453961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.453961 (E_RNA) where: Base-Base interactions energy: -68.539 where: short stacking energy: -61.891 Base-Backbone interact. energy: 1.728 local terms energy: -122.643342 where: bonds (distance) C4'-P energy: -29.744 bonds (distance) P-C4' energy: -33.596 flat angles C4'-P-C4' energy: -45.585 flat angles P-C4'-P energy: -17.892 tors. eta vs tors. theta energy: 4.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -174.586563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.586563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.586563 (E_RNA) where: Base-Base interactions energy: -51.775 where: short stacking energy: -49.016 Base-Backbone interact. energy: -0.322 local terms energy: -122.489261 where: bonds (distance) C4'-P energy: -39.482 bonds (distance) P-C4' energy: -39.545 flat angles C4'-P-C4' energy: -33.180 flat angles P-C4'-P energy: -16.152 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: 1, replica: 5 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -730.200228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.200228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.200228 (E_RNA) where: Base-Base interactions energy: -495.110 where: short stacking energy: -202.293 Base-Backbone interact. energy: -0.156 local terms energy: -234.933860 where: bonds (distance) C4'-P energy: -37.896 bonds (distance) P-C4' energy: -43.305 flat angles C4'-P-C4' energy: -47.479 flat angles P-C4'-P energy: -37.014 tors. eta vs tors. theta energy: -69.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -705.367206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.367206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.367206 (E_RNA) where: Base-Base interactions energy: -478.789 where: short stacking energy: -215.721 Base-Backbone interact. energy: -0.069 local terms energy: -226.509762 where: bonds (distance) C4'-P energy: -35.482 bonds (distance) P-C4' energy: -44.645 flat angles C4'-P-C4' energy: -47.801 flat angles P-C4'-P energy: -31.347 tors. eta vs tors. theta energy: -67.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -621.810041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.810041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.810041 (E_RNA) where: Base-Base interactions energy: -412.199 where: short stacking energy: -202.291 Base-Backbone interact. energy: -0.505 local terms energy: -209.105861 where: bonds (distance) C4'-P energy: -37.200 bonds (distance) P-C4' energy: -40.517 flat angles C4'-P-C4' energy: -43.224 flat angles P-C4'-P energy: -33.003 tors. eta vs tors. theta energy: -55.162 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: 4, replica: 10 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -559.717646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.717646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.717646 (E_RNA) where: Base-Base interactions energy: -353.605 where: short stacking energy: -177.457 Base-Backbone interact. energy: -1.208 local terms energy: -204.904845 where: bonds (distance) C4'-P energy: -38.855 bonds (distance) P-C4' energy: -34.714 flat angles C4'-P-C4' energy: -42.639 flat angles P-C4'-P energy: -35.215 tors. eta vs tors. theta energy: -53.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -559.078700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.078700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.078700 (E_RNA) where: Base-Base interactions energy: -360.684 where: short stacking energy: -157.567 Base-Backbone interact. energy: -3.732 local terms energy: -194.662493 where: bonds (distance) C4'-P energy: -33.526 bonds (distance) P-C4' energy: -49.834 flat angles C4'-P-C4' energy: -41.915 flat angles P-C4'-P energy: -22.245 tors. eta vs tors. theta energy: -47.142 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: 3 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -398.189855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.189855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.189855 (E_RNA) where: Base-Base interactions energy: -229.466 where: short stacking energy: -107.644 Base-Backbone interact. energy: -0.502 local terms energy: -168.221774 where: bonds (distance) C4'-P energy: -38.422 bonds (distance) P-C4' energy: -36.607 flat angles C4'-P-C4' energy: -41.144 flat angles P-C4'-P energy: -21.863 tors. eta vs tors. theta energy: -30.185 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: 7, replica: 7 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -404.124369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.124369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.124369 (E_RNA) where: Base-Base interactions energy: -237.318 where: short stacking energy: -106.946 Base-Backbone interact. energy: -0.166 local terms energy: -166.640838 where: bonds (distance) C4'-P energy: -36.827 bonds (distance) P-C4' energy: -39.242 flat angles C4'-P-C4' energy: -30.120 flat angles P-C4'-P energy: -28.130 tors. eta vs tors. theta energy: -32.322 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: 6 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -206.835041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.835041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.835041 (E_RNA) where: Base-Base interactions energy: -69.632 where: short stacking energy: -66.228 Base-Backbone interact. energy: -0.892 local terms energy: -136.310369 where: bonds (distance) C4'-P energy: -33.266 bonds (distance) P-C4' energy: -39.621 flat angles C4'-P-C4' energy: -38.709 flat angles P-C4'-P energy: -22.650 tors. eta vs tors. theta energy: -2.064 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: 9 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -215.552159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.552159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.552159 (E_RNA) where: Base-Base interactions energy: -80.738 where: short stacking energy: -59.461 Base-Backbone interact. energy: -1.035 local terms energy: -133.779976 where: bonds (distance) C4'-P energy: -36.231 bonds (distance) P-C4' energy: -43.477 flat angles C4'-P-C4' energy: -25.128 flat angles P-C4'-P energy: -19.079 tors. eta vs tors. theta energy: -9.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -167.002240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.002240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.002240 (E_RNA) where: Base-Base interactions energy: -39.235 where: short stacking energy: -39.235 Base-Backbone interact. energy: -1.000 local terms energy: -126.767347 where: bonds (distance) C4'-P energy: -37.799 bonds (distance) P-C4' energy: -33.922 flat angles C4'-P-C4' energy: -35.148 flat angles P-C4'-P energy: -18.256 tors. eta vs tors. theta energy: -1.643 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: 104 Temperature: 0.900000 Total energy: -724.525721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.525721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.525721 (E_RNA) where: Base-Base interactions energy: -495.070 where: short stacking energy: -213.237 Base-Backbone interact. energy: -0.853 local terms energy: -228.602408 where: bonds (distance) C4'-P energy: -41.852 bonds (distance) P-C4' energy: -41.847 flat angles C4'-P-C4' energy: -42.978 flat angles P-C4'-P energy: -33.892 tors. eta vs tors. theta energy: -68.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -719.006286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.006286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.006286 (E_RNA) where: Base-Base interactions energy: -485.282 where: short stacking energy: -209.437 Base-Backbone interact. energy: -0.168 local terms energy: -233.556642 where: bonds (distance) C4'-P energy: -47.317 bonds (distance) P-C4' energy: -39.492 flat angles C4'-P-C4' energy: -49.007 flat angles P-C4'-P energy: -32.353 tors. eta vs tors. theta energy: -65.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -645.909855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.909855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.909855 (E_RNA) where: Base-Base interactions energy: -421.720 where: short stacking energy: -207.072 Base-Backbone interact. energy: 0.510 local terms energy: -224.699944 where: bonds (distance) C4'-P energy: -44.767 bonds (distance) P-C4' energy: -44.735 flat angles C4'-P-C4' energy: -47.191 flat angles P-C4'-P energy: -23.082 tors. eta vs tors. theta energy: -64.925 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: 10 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -534.935401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.935401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.935401 (E_RNA) where: Base-Base interactions energy: -330.275 where: short stacking energy: -158.453 Base-Backbone interact. energy: 0.386 local terms energy: -205.047253 where: bonds (distance) C4'-P energy: -42.190 bonds (distance) P-C4' energy: -41.134 flat angles C4'-P-C4' energy: -41.817 flat angles P-C4'-P energy: -30.348 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: 5, replica: 4 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -578.843474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.843474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.843474 (E_RNA) where: Base-Base interactions energy: -370.428 where: short stacking energy: -184.302 Base-Backbone interact. energy: -0.293 local terms energy: -208.122215 where: bonds (distance) C4'-P energy: -37.444 bonds (distance) P-C4' energy: -40.328 flat angles C4'-P-C4' energy: -43.972 flat angles P-C4'-P energy: -24.636 tors. eta vs tors. theta energy: -61.742 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: 3 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -419.608739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.608739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.608739 (E_RNA) where: Base-Base interactions energy: -260.411 where: short stacking energy: -123.050 Base-Backbone interact. energy: -0.328 local terms energy: -158.869786 where: bonds (distance) C4'-P energy: -35.721 bonds (distance) P-C4' energy: -34.468 flat angles C4'-P-C4' energy: -37.343 flat angles P-C4'-P energy: -26.333 tors. eta vs tors. theta energy: -25.006 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: 7 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -383.119901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.119901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.119901 (E_RNA) where: Base-Base interactions energy: -230.044 where: short stacking energy: -125.686 Base-Backbone interact. energy: -0.539 local terms energy: -152.537126 where: bonds (distance) C4'-P energy: -35.124 bonds (distance) P-C4' energy: -41.784 flat angles C4'-P-C4' energy: -37.745 flat angles P-C4'-P energy: -17.895 tors. eta vs tors. theta energy: -19.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -212.127915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.127915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.127915 (E_RNA) where: Base-Base interactions energy: -70.486 where: short stacking energy: -47.762 Base-Backbone interact. energy: 0.420 local terms energy: -142.061306 where: bonds (distance) C4'-P energy: -45.029 bonds (distance) P-C4' energy: -38.413 flat angles C4'-P-C4' energy: -36.839 flat angles P-C4'-P energy: -18.353 tors. eta vs tors. theta energy: -3.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -186.674659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.674659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.674659 (E_RNA) where: Base-Base interactions energy: -71.669 where: short stacking energy: -55.153 Base-Backbone interact. energy: -0.518 local terms energy: -114.487995 where: bonds (distance) C4'-P energy: -36.224 bonds (distance) P-C4' energy: -30.983 flat angles C4'-P-C4' energy: -29.727 flat angles P-C4'-P energy: -21.571 tors. eta vs tors. theta energy: 4.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -181.826177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.826177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.826177 (E_RNA) where: Base-Base interactions energy: -71.207 where: short stacking energy: -51.691 Base-Backbone interact. energy: 0.333 local terms energy: -110.951593 where: bonds (distance) C4'-P energy: -29.711 bonds (distance) P-C4' energy: -39.393 flat angles C4'-P-C4' energy: -27.590 flat angles P-C4'-P energy: -20.782 tors. eta vs tors. theta energy: 6.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -732.103274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.103274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.103274 (E_RNA) where: Base-Base interactions energy: -509.844 where: short stacking energy: -210.486 Base-Backbone interact. energy: -2.082 local terms energy: -220.176958 where: bonds (distance) C4'-P energy: -40.021 bonds (distance) P-C4' energy: -45.389 flat angles C4'-P-C4' energy: -45.448 flat angles P-C4'-P energy: -23.955 tors. eta vs tors. theta energy: -65.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -694.226960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.226960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.226960 (E_RNA) where: Base-Base interactions energy: -482.793 where: short stacking energy: -207.917 Base-Backbone interact. energy: -0.827 local terms energy: -210.607463 where: bonds (distance) C4'-P energy: -34.894 bonds (distance) P-C4' energy: -44.397 flat angles C4'-P-C4' energy: -39.002 flat angles P-C4'-P energy: -27.585 tors. eta vs tors. theta energy: -64.729 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: 8 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -633.118165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.118165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.118165 (E_RNA) where: Base-Base interactions energy: -416.975 where: short stacking energy: -208.984 Base-Backbone interact. energy: 1.241 local terms energy: -217.384443 where: bonds (distance) C4'-P energy: -35.409 bonds (distance) P-C4' energy: -42.509 flat angles C4'-P-C4' energy: -45.436 flat angles P-C4'-P energy: -29.341 tors. eta vs tors. theta energy: -64.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -600.355483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.355483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.355483 (E_RNA) where: Base-Base interactions energy: -386.998 where: short stacking energy: -169.651 Base-Backbone interact. energy: -0.137 local terms energy: -213.220372 where: bonds (distance) C4'-P energy: -39.244 bonds (distance) P-C4' energy: -42.532 flat angles C4'-P-C4' energy: -44.121 flat angles P-C4'-P energy: -26.550 tors. eta vs tors. theta energy: -60.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -505.487149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.487149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.487149 (E_RNA) where: Base-Base interactions energy: -332.966 where: short stacking energy: -158.093 Base-Backbone interact. energy: -0.648 local terms energy: -171.872870 where: bonds (distance) C4'-P energy: -38.701 bonds (distance) P-C4' energy: -41.194 flat angles C4'-P-C4' energy: -27.776 flat angles P-C4'-P energy: -24.551 tors. eta vs tors. theta energy: -39.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -400.598727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.598727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.598727 (E_RNA) where: Base-Base interactions energy: -229.288 where: short stacking energy: -118.909 Base-Backbone interact. energy: -2.351 local terms energy: -168.960456 where: bonds (distance) C4'-P energy: -30.651 bonds (distance) P-C4' energy: -35.665 flat angles C4'-P-C4' energy: -37.983 flat angles P-C4'-P energy: -34.921 tors. eta vs tors. theta energy: -29.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -361.226800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.226800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.226800 (E_RNA) where: Base-Base interactions energy: -217.837 where: short stacking energy: -98.212 Base-Backbone interact. energy: 1.928 local terms energy: -145.317218 where: bonds (distance) C4'-P energy: -39.951 bonds (distance) P-C4' energy: -37.569 flat angles C4'-P-C4' energy: -37.100 flat angles P-C4'-P energy: -16.863 tors. eta vs tors. theta energy: -13.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -208.362416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.362416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.362416 (E_RNA) where: Base-Base interactions energy: -80.713 where: short stacking energy: -65.026 Base-Backbone interact. energy: 0.653 local terms energy: -128.302848 where: bonds (distance) C4'-P energy: -30.831 bonds (distance) P-C4' energy: -35.903 flat angles C4'-P-C4' energy: -37.593 flat angles P-C4'-P energy: -19.387 tors. eta vs tors. theta energy: -4.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -184.061501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.061501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.061501 (E_RNA) where: Base-Base interactions energy: -66.451 where: short stacking energy: -53.804 Base-Backbone interact. energy: 2.177 local terms energy: -119.787273 where: bonds (distance) C4'-P energy: -43.543 bonds (distance) P-C4' energy: -31.802 flat angles C4'-P-C4' energy: -30.631 flat angles P-C4'-P energy: -10.486 tors. eta vs tors. theta energy: -3.327 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: 9 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -207.913162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.913162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.913162 (E_RNA) where: Base-Base interactions energy: -97.039 where: short stacking energy: -55.057 Base-Backbone interact. energy: 0.195 local terms energy: -111.069512 where: bonds (distance) C4'-P energy: -34.570 bonds (distance) P-C4' energy: -41.696 flat angles C4'-P-C4' energy: -29.809 flat angles P-C4'-P energy: -12.817 tors. eta vs tors. theta energy: 7.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -730.578739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.578739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.578739 (E_RNA) where: Base-Base interactions energy: -504.812 where: short stacking energy: -212.724 Base-Backbone interact. energy: -0.660 local terms energy: -225.106444 where: bonds (distance) C4'-P energy: -36.799 bonds (distance) P-C4' energy: -38.132 flat angles C4'-P-C4' energy: -50.678 flat angles P-C4'-P energy: -31.340 tors. eta vs tors. theta energy: -68.157 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: 1 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -711.396490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.396490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.396490 (E_RNA) where: Base-Base interactions energy: -493.684 where: short stacking energy: -210.704 Base-Backbone interact. energy: 0.320 local terms energy: -218.032461 where: bonds (distance) C4'-P energy: -37.119 bonds (distance) P-C4' energy: -42.283 flat angles C4'-P-C4' energy: -49.847 flat angles P-C4'-P energy: -23.440 tors. eta vs tors. theta energy: -65.343 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: 3, replica: 8 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -648.807781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.807781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.807781 (E_RNA) where: Base-Base interactions energy: -423.002 where: short stacking energy: -213.424 Base-Backbone interact. energy: 0.090 local terms energy: -225.895705 where: bonds (distance) C4'-P energy: -36.953 bonds (distance) P-C4' energy: -43.217 flat angles C4'-P-C4' energy: -43.147 flat angles P-C4'-P energy: -35.991 tors. eta vs tors. theta energy: -66.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -615.293649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.293649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.293649 (E_RNA) where: Base-Base interactions energy: -398.961 where: short stacking energy: -185.981 Base-Backbone interact. energy: -0.933 local terms energy: -215.399143 where: bonds (distance) C4'-P energy: -42.268 bonds (distance) P-C4' energy: -43.428 flat angles C4'-P-C4' energy: -46.127 flat angles P-C4'-P energy: -26.680 tors. eta vs tors. theta energy: -56.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -504.995327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.995327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.995327 (E_RNA) where: Base-Base interactions energy: -324.141 where: short stacking energy: -151.783 Base-Backbone interact. energy: 0.141 local terms energy: -180.995993 where: bonds (distance) C4'-P energy: -42.449 bonds (distance) P-C4' energy: -33.290 flat angles C4'-P-C4' energy: -43.920 flat angles P-C4'-P energy: -16.905 tors. eta vs tors. theta energy: -44.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -375.640252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.640252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.640252 (E_RNA) where: Base-Base interactions energy: -234.028 where: short stacking energy: -117.010 Base-Backbone interact. energy: -0.964 local terms energy: -140.647706 where: bonds (distance) C4'-P energy: -25.686 bonds (distance) P-C4' energy: -30.952 flat angles C4'-P-C4' energy: -36.308 flat angles P-C4'-P energy: -28.020 tors. eta vs tors. theta energy: -19.682 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: 3 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -378.673006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.673006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.673006 (E_RNA) where: Base-Base interactions energy: -220.224 where: short stacking energy: -121.203 Base-Backbone interact. energy: 2.061 local terms energy: -160.510095 where: bonds (distance) C4'-P energy: -36.637 bonds (distance) P-C4' energy: -34.203 flat angles C4'-P-C4' energy: -36.701 flat angles P-C4'-P energy: -19.354 tors. eta vs tors. theta energy: -33.614 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: 6 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -210.910054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.910054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.910054 (E_RNA) where: Base-Base interactions energy: -94.092 where: short stacking energy: -57.852 Base-Backbone interact. energy: -0.250 local terms energy: -116.567535 where: bonds (distance) C4'-P energy: -41.786 bonds (distance) P-C4' energy: -39.214 flat angles C4'-P-C4' energy: -27.239 flat angles P-C4'-P energy: -17.616 tors. eta vs tors. theta energy: 9.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -189.859046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.859046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.859046 (E_RNA) where: Base-Base interactions energy: -67.015 where: short stacking energy: -55.022 Base-Backbone interact. energy: -0.422 local terms energy: -122.422914 where: bonds (distance) C4'-P energy: -33.805 bonds (distance) P-C4' energy: -39.159 flat angles C4'-P-C4' energy: -33.364 flat angles P-C4'-P energy: -25.414 tors. eta vs tors. theta energy: 9.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -185.760257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.760257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.760257 (E_RNA) where: Base-Base interactions energy: -65.314 where: short stacking energy: -39.353 Base-Backbone interact. energy: -0.884 local terms energy: -119.562230 where: bonds (distance) C4'-P energy: -36.210 bonds (distance) P-C4' energy: -44.021 flat angles C4'-P-C4' energy: -30.557 flat angles P-C4'-P energy: -17.309 tors. eta vs tors. theta energy: 8.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -733.094279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.094279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.094279 (E_RNA) where: Base-Base interactions energy: -504.481 where: short stacking energy: -216.528 Base-Backbone interact. energy: -0.730 local terms energy: -227.883737 where: bonds (distance) C4'-P energy: -40.407 bonds (distance) P-C4' energy: -44.123 flat angles C4'-P-C4' energy: -44.470 flat angles P-C4'-P energy: -33.331 tors. eta vs tors. theta energy: -65.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -712.975022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.975022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.975022 (E_RNA) where: Base-Base interactions energy: -492.896 where: short stacking energy: -220.248 Base-Backbone interact. energy: -0.127 local terms energy: -219.952079 where: bonds (distance) C4'-P energy: -41.566 bonds (distance) P-C4' energy: -41.005 flat angles C4'-P-C4' energy: -44.059 flat angles P-C4'-P energy: -28.854 tors. eta vs tors. theta energy: -64.469 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: 8 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -631.250121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.250121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.250121 (E_RNA) where: Base-Base interactions energy: -418.946 where: short stacking energy: -198.509 Base-Backbone interact. energy: -0.457 local terms energy: -211.847541 where: bonds (distance) C4'-P energy: -42.855 bonds (distance) P-C4' energy: -30.978 flat angles C4'-P-C4' energy: -46.265 flat angles P-C4'-P energy: -26.787 tors. eta vs tors. theta energy: -64.963 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: 4, replica: 4 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -600.864275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.864275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.864275 (E_RNA) where: Base-Base interactions energy: -404.885 where: short stacking energy: -192.046 Base-Backbone interact. energy: -0.111 local terms energy: -195.868239 where: bonds (distance) C4'-P energy: -36.713 bonds (distance) P-C4' energy: -33.221 flat angles C4'-P-C4' energy: -41.355 flat angles P-C4'-P energy: -26.725 tors. eta vs tors. theta energy: -57.855 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: 10 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -531.714736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.714736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.714736 (E_RNA) where: Base-Base interactions energy: -326.946 where: short stacking energy: -158.143 Base-Backbone interact. energy: -3.355 local terms energy: -201.414362 where: bonds (distance) C4'-P energy: -35.041 bonds (distance) P-C4' energy: -44.837 flat angles C4'-P-C4' energy: -47.729 flat angles P-C4'-P energy: -25.804 tors. eta vs tors. theta energy: -48.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -409.278646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.278646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.278646 (E_RNA) where: Base-Base interactions energy: -253.751 where: short stacking energy: -124.246 Base-Backbone interact. energy: -1.441 local terms energy: -154.086425 where: bonds (distance) C4'-P energy: -35.233 bonds (distance) P-C4' energy: -36.884 flat angles C4'-P-C4' energy: -41.427 flat angles P-C4'-P energy: -13.855 tors. eta vs tors. theta energy: -26.688 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: 7, replica: 7 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -420.162655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.162655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.162655 (E_RNA) where: Base-Base interactions energy: -272.096 where: short stacking energy: -127.133 Base-Backbone interact. energy: -0.910 local terms energy: -147.156928 where: bonds (distance) C4'-P energy: -42.185 bonds (distance) P-C4' energy: -35.650 flat angles C4'-P-C4' energy: -30.719 flat angles P-C4'-P energy: -14.336 tors. eta vs tors. theta energy: -24.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -263.992196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.992196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.992196 (E_RNA) where: Base-Base interactions energy: -132.262 where: short stacking energy: -88.715 Base-Backbone interact. energy: -0.750 local terms energy: -130.980121 where: bonds (distance) C4'-P energy: -30.877 bonds (distance) P-C4' energy: -34.819 flat angles C4'-P-C4' energy: -37.890 flat angles P-C4'-P energy: -19.068 tors. eta vs tors. theta energy: -8.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -191.830131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.830131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.830131 (E_RNA) where: Base-Base interactions energy: -77.255 where: short stacking energy: -59.879 Base-Backbone interact. energy: -1.118 local terms energy: -113.456784 where: bonds (distance) C4'-P energy: -28.930 bonds (distance) P-C4' energy: -39.211 flat angles C4'-P-C4' energy: -28.391 flat angles P-C4'-P energy: -19.257 tors. eta vs tors. theta energy: 2.332 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: 107 Temperature: 1.350000 Total energy: -176.907614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.907614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.907614 (E_RNA) where: Base-Base interactions energy: -73.572 where: short stacking energy: -65.946 Base-Backbone interact. energy: 2.253 local terms energy: -105.588868 where: bonds (distance) C4'-P energy: -33.989 bonds (distance) P-C4' energy: -34.490 flat angles C4'-P-C4' energy: -26.549 flat angles P-C4'-P energy: -12.990 tors. eta vs tors. theta energy: 2.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -738.481866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.481866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.481866 (E_RNA) where: Base-Base interactions energy: -510.601 where: short stacking energy: -220.096 Base-Backbone interact. energy: -1.296 local terms energy: -226.584747 where: bonds (distance) C4'-P energy: -46.595 bonds (distance) P-C4' energy: -37.798 flat angles C4'-P-C4' energy: -42.541 flat angles P-C4'-P energy: -34.340 tors. eta vs tors. theta energy: -65.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -720.583057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.583057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.583057 (E_RNA) where: Base-Base interactions energy: -492.360 where: short stacking energy: -228.865 Base-Backbone interact. energy: -0.096 local terms energy: -228.127848 where: bonds (distance) C4'-P energy: -31.537 bonds (distance) P-C4' energy: -45.245 flat angles C4'-P-C4' energy: -46.406 flat angles P-C4'-P energy: -38.473 tors. eta vs tors. theta energy: -66.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -632.373383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.373383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.373383 (E_RNA) where: Base-Base interactions energy: -421.593 where: short stacking energy: -201.039 Base-Backbone interact. energy: 0.144 local terms energy: -210.924031 where: bonds (distance) C4'-P energy: -40.270 bonds (distance) P-C4' energy: -38.462 flat angles C4'-P-C4' energy: -40.603 flat angles P-C4'-P energy: -26.989 tors. eta vs tors. theta energy: -64.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -590.654082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.654082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.654082 (E_RNA) where: Base-Base interactions energy: -391.984 where: short stacking energy: -178.354 Base-Backbone interact. energy: -0.219 local terms energy: -198.450831 where: bonds (distance) C4'-P energy: -36.154 bonds (distance) P-C4' energy: -38.350 flat angles C4'-P-C4' energy: -44.323 flat angles P-C4'-P energy: -27.914 tors. eta vs tors. theta energy: -51.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -524.968431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.968431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.968431 (E_RNA) where: Base-Base interactions energy: -346.500 where: short stacking energy: -164.579 Base-Backbone interact. energy: 0.848 local terms energy: -179.316929 where: bonds (distance) C4'-P energy: -38.954 bonds (distance) P-C4' energy: -26.718 flat angles C4'-P-C4' energy: -39.908 flat angles P-C4'-P energy: -29.070 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: 6, replica: 3 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -437.355516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.355516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.355516 (E_RNA) where: Base-Base interactions energy: -270.852 where: short stacking energy: -127.467 Base-Backbone interact. energy: 0.302 local terms energy: -166.805578 where: bonds (distance) C4'-P energy: -39.790 bonds (distance) P-C4' energy: -36.071 flat angles C4'-P-C4' energy: -35.352 flat angles P-C4'-P energy: -24.559 tors. eta vs tors. theta energy: -31.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -398.838272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.838272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.838272 (E_RNA) where: Base-Base interactions energy: -258.647 where: short stacking energy: -117.822 Base-Backbone interact. energy: -0.639 local terms energy: -139.552493 where: bonds (distance) C4'-P energy: -30.947 bonds (distance) P-C4' energy: -31.283 flat angles C4'-P-C4' energy: -28.521 flat angles P-C4'-P energy: -17.441 tors. eta vs tors. theta energy: -31.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -203.193692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.193692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.193692 (E_RNA) where: Base-Base interactions energy: -77.178 where: short stacking energy: -72.299 Base-Backbone interact. energy: -0.979 local terms energy: -125.036869 where: bonds (distance) C4'-P energy: -27.502 bonds (distance) P-C4' energy: -42.096 flat angles C4'-P-C4' energy: -38.309 flat angles P-C4'-P energy: -20.149 tors. eta vs tors. theta energy: 3.018 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: 108 Temperature: 1.300000 Total energy: -191.560303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.560303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.560303 (E_RNA) where: Base-Base interactions energy: -71.736 where: short stacking energy: -60.561 Base-Backbone interact. energy: -1.371 local terms energy: -118.454104 where: bonds (distance) C4'-P energy: -36.687 bonds (distance) P-C4' energy: -40.401 flat angles C4'-P-C4' energy: -22.701 flat angles P-C4'-P energy: -14.836 tors. eta vs tors. theta energy: -3.829 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: 6 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -185.001798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.001798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.001798 (E_RNA) where: Base-Base interactions energy: -61.621 where: short stacking energy: -49.110 Base-Backbone interact. energy: -0.879 local terms energy: -122.501897 where: bonds (distance) C4'-P energy: -35.270 bonds (distance) P-C4' energy: -46.752 flat angles C4'-P-C4' energy: -26.184 flat angles P-C4'-P energy: -22.000 tors. eta vs tors. theta energy: 7.705 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: 1, replica: 5 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -742.482215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.482215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.482215 (E_RNA) where: Base-Base interactions energy: -516.099 where: short stacking energy: -207.033 Base-Backbone interact. energy: -0.953 local terms energy: -225.429783 where: bonds (distance) C4'-P energy: -42.221 bonds (distance) P-C4' energy: -38.631 flat angles C4'-P-C4' energy: -46.509 flat angles P-C4'-P energy: -32.209 tors. eta vs tors. theta energy: -65.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -697.171823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.171823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.171823 (E_RNA) where: Base-Base interactions energy: -482.676 where: short stacking energy: -198.901 Base-Backbone interact. energy: 1.380 local terms energy: -215.875484 where: bonds (distance) C4'-P energy: -42.098 bonds (distance) P-C4' energy: -33.737 flat angles C4'-P-C4' energy: -46.716 flat angles P-C4'-P energy: -32.743 tors. eta vs tors. theta energy: -60.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -654.921484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.921484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.921484 (E_RNA) where: Base-Base interactions energy: -430.304 where: short stacking energy: -218.412 Base-Backbone interact. energy: -0.086 local terms energy: -224.531540 where: bonds (distance) C4'-P energy: -34.673 bonds (distance) P-C4' energy: -41.829 flat angles C4'-P-C4' energy: -46.664 flat angles P-C4'-P energy: -33.146 tors. eta vs tors. theta energy: -68.221 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: 4 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -611.370297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.370297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.370297 (E_RNA) where: Base-Base interactions energy: -401.941 where: short stacking energy: -185.659 Base-Backbone interact. energy: -0.712 local terms energy: -208.717074 where: bonds (distance) C4'-P energy: -42.417 bonds (distance) P-C4' energy: -38.929 flat angles C4'-P-C4' energy: -39.515 flat angles P-C4'-P energy: -32.819 tors. eta vs tors. theta energy: -55.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -537.561864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.561864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.561864 (E_RNA) where: Base-Base interactions energy: -351.506 where: short stacking energy: -182.161 Base-Backbone interact. energy: -0.457 local terms energy: -185.598354 where: bonds (distance) C4'-P energy: -30.484 bonds (distance) P-C4' energy: -39.674 flat angles C4'-P-C4' energy: -39.118 flat angles P-C4'-P energy: -27.375 tors. eta vs tors. theta energy: -48.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -404.288618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.288618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.288618 (E_RNA) where: Base-Base interactions energy: -251.780 where: short stacking energy: -118.138 Base-Backbone interact. energy: 1.061 local terms energy: -153.570113 where: bonds (distance) C4'-P energy: -40.976 bonds (distance) P-C4' energy: -36.513 flat angles C4'-P-C4' energy: -36.381 flat angles P-C4'-P energy: -13.533 tors. eta vs tors. theta energy: -26.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -410.218539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.218539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.218539 (E_RNA) where: Base-Base interactions energy: -237.195 where: short stacking energy: -123.376 Base-Backbone interact. energy: -0.888 local terms energy: -172.135224 where: bonds (distance) C4'-P energy: -34.282 bonds (distance) P-C4' energy: -27.272 flat angles C4'-P-C4' energy: -45.804 flat angles P-C4'-P energy: -27.998 tors. eta vs tors. theta energy: -36.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -223.417274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.417274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.417274 (E_RNA) where: Base-Base interactions energy: -78.696 where: short stacking energy: -73.112 Base-Backbone interact. energy: -0.570 local terms energy: -144.150590 where: bonds (distance) C4'-P energy: -33.981 bonds (distance) P-C4' energy: -43.096 flat angles C4'-P-C4' energy: -37.030 flat angles P-C4'-P energy: -18.342 tors. eta vs tors. theta energy: -11.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -194.001995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.001995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.001995 (E_RNA) where: Base-Base interactions energy: -78.182 where: short stacking energy: -60.380 Base-Backbone interact. energy: -2.596 local terms energy: -113.224069 where: bonds (distance) C4'-P energy: -31.367 bonds (distance) P-C4' energy: -29.553 flat angles C4'-P-C4' energy: -33.506 flat angles P-C4'-P energy: -21.702 tors. eta vs tors. theta energy: 2.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -197.768915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.768915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.768915 (E_RNA) where: Base-Base interactions energy: -65.814 where: short stacking energy: -58.303 Base-Backbone interact. energy: -0.855 local terms energy: -131.099303 where: bonds (distance) C4'-P energy: -31.300 bonds (distance) P-C4' energy: -36.292 flat angles C4'-P-C4' energy: -33.825 flat angles P-C4'-P energy: -19.400 tors. eta vs tors. theta energy: -10.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -744.503888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.503888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.503888 (E_RNA) where: Base-Base interactions energy: -513.014 where: short stacking energy: -215.357 Base-Backbone interact. energy: -1.003 local terms energy: -230.486183 where: bonds (distance) C4'-P energy: -38.203 bonds (distance) P-C4' energy: -37.426 flat angles C4'-P-C4' energy: -50.003 flat angles P-C4'-P energy: -35.959 tors. eta vs tors. theta energy: -68.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -698.560648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.560648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.560648 (E_RNA) where: Base-Base interactions energy: -466.323 where: short stacking energy: -199.112 Base-Backbone interact. energy: -0.361 local terms energy: -231.876616 where: bonds (distance) C4'-P energy: -44.474 bonds (distance) P-C4' energy: -46.287 flat angles C4'-P-C4' energy: -46.204 flat angles P-C4'-P energy: -34.623 tors. eta vs tors. theta energy: -60.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -606.857175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.857175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.857175 (E_RNA) where: Base-Base interactions energy: -406.732 where: short stacking energy: -194.676 Base-Backbone interact. energy: -0.252 local terms energy: -199.873587 where: bonds (distance) C4'-P energy: -33.613 bonds (distance) P-C4' energy: -36.821 flat angles C4'-P-C4' energy: -43.102 flat angles P-C4'-P energy: -28.498 tors. eta vs tors. theta energy: -57.839 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: 4 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -587.654583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.654583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.654583 (E_RNA) where: Base-Base interactions energy: -393.679 where: short stacking energy: -179.011 Base-Backbone interact. energy: -0.758 local terms energy: -193.217809 where: bonds (distance) C4'-P energy: -38.073 bonds (distance) P-C4' energy: -32.033 flat angles C4'-P-C4' energy: -41.592 flat angles P-C4'-P energy: -25.765 tors. eta vs tors. theta energy: -55.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -524.574639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.574639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.574639 (E_RNA) where: Base-Base interactions energy: -332.967 where: short stacking energy: -165.697 Base-Backbone interact. energy: -0.415 local terms energy: -191.192116 where: bonds (distance) C4'-P energy: -33.899 bonds (distance) P-C4' energy: -38.370 flat angles C4'-P-C4' energy: -42.133 flat angles P-C4'-P energy: -25.203 tors. eta vs tors. theta energy: -51.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -421.622149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.622149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.622149 (E_RNA) where: Base-Base interactions energy: -257.840 where: short stacking energy: -131.960 Base-Backbone interact. energy: -0.968 local terms energy: -162.813336 where: bonds (distance) C4'-P energy: -37.220 bonds (distance) P-C4' energy: -41.278 flat angles C4'-P-C4' energy: -40.960 flat angles P-C4'-P energy: -19.265 tors. eta vs tors. theta energy: -24.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -437.516188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.516188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.516188 (E_RNA) where: Base-Base interactions energy: -260.914 where: short stacking energy: -129.861 Base-Backbone interact. energy: -0.219 local terms energy: -176.382576 where: bonds (distance) C4'-P energy: -28.413 bonds (distance) P-C4' energy: -41.636 flat angles C4'-P-C4' energy: -42.739 flat angles P-C4'-P energy: -27.594 tors. eta vs tors. theta energy: -36.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -204.093867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.093867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.093867 (E_RNA) where: Base-Base interactions energy: -82.949 where: short stacking energy: -67.475 Base-Backbone interact. energy: 0.245 local terms energy: -121.390098 where: bonds (distance) C4'-P energy: -40.293 bonds (distance) P-C4' energy: -38.062 flat angles C4'-P-C4' energy: -24.512 flat angles P-C4'-P energy: -17.113 tors. eta vs tors. theta energy: -1.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -254.333159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.333159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.333159 (E_RNA) where: Base-Base interactions energy: -132.837 where: short stacking energy: -62.313 Base-Backbone interact. energy: 0.279 local terms energy: -121.774793 where: bonds (distance) C4'-P energy: -28.221 bonds (distance) P-C4' energy: -32.124 flat angles C4'-P-C4' energy: -25.413 flat angles P-C4'-P energy: -18.627 tors. eta vs tors. theta energy: -17.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -185.430743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.430743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.430743 (E_RNA) where: Base-Base interactions energy: -65.135 where: short stacking energy: -42.118 Base-Backbone interact. energy: -0.145 local terms energy: -120.150327 where: bonds (distance) C4'-P energy: -39.979 bonds (distance) P-C4' energy: -32.138 flat angles C4'-P-C4' energy: -37.827 flat angles P-C4'-P energy: -16.727 tors. eta vs tors. theta energy: 6.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -749.877213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.877213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.877213 (E_RNA) where: Base-Base interactions energy: -506.645 where: short stacking energy: -212.586 Base-Backbone interact. energy: -0.946 local terms energy: -242.286495 where: bonds (distance) C4'-P energy: -46.500 bonds (distance) P-C4' energy: -39.182 flat angles C4'-P-C4' energy: -54.378 flat angles P-C4'-P energy: -29.235 tors. eta vs tors. theta energy: -72.992 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: 2, replica: 1 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -690.287093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.287093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.287093 (E_RNA) where: Base-Base interactions energy: -472.070 where: short stacking energy: -198.274 Base-Backbone interact. energy: 0.089 local terms energy: -218.306206 where: bonds (distance) C4'-P energy: -45.543 bonds (distance) P-C4' energy: -40.455 flat angles C4'-P-C4' energy: -44.570 flat angles P-C4'-P energy: -26.233 tors. eta vs tors. theta energy: -61.504 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: 8 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -614.766683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.766683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.766683 (E_RNA) where: Base-Base interactions energy: -415.895 where: short stacking energy: -186.890 Base-Backbone interact. energy: -0.484 local terms energy: -198.387687 where: bonds (distance) C4'-P energy: -41.985 bonds (distance) P-C4' energy: -40.453 flat angles C4'-P-C4' energy: -37.423 flat angles P-C4'-P energy: -23.705 tors. eta vs tors. theta energy: -54.822 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: 10 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -571.174919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.174919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.174919 (E_RNA) where: Base-Base interactions energy: -375.239 where: short stacking energy: -190.170 Base-Backbone interact. energy: -0.400 local terms energy: -195.535204 where: bonds (distance) C4'-P energy: -38.285 bonds (distance) P-C4' energy: -34.346 flat angles C4'-P-C4' energy: -42.022 flat angles P-C4'-P energy: -26.304 tors. eta vs tors. theta energy: -54.579 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: 5, replica: 4 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -578.919100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.919100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.919100 (E_RNA) where: Base-Base interactions energy: -381.524 where: short stacking energy: -179.856 Base-Backbone interact. energy: -0.339 local terms energy: -197.056538 where: bonds (distance) C4'-P energy: -33.130 bonds (distance) P-C4' energy: -41.687 flat angles C4'-P-C4' energy: -40.991 flat angles P-C4'-P energy: -25.511 tors. eta vs tors. theta energy: -55.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -441.845802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.845802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.845802 (E_RNA) where: Base-Base interactions energy: -257.074 where: short stacking energy: -122.482 Base-Backbone interact. energy: -0.311 local terms energy: -184.460665 where: bonds (distance) C4'-P energy: -40.481 bonds (distance) P-C4' energy: -38.306 flat angles C4'-P-C4' energy: -47.835 flat angles P-C4'-P energy: -26.382 tors. eta vs tors. theta energy: -31.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -393.697749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.697749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.697749 (E_RNA) where: Base-Base interactions energy: -224.885 where: short stacking energy: -111.728 Base-Backbone interact. energy: -0.868 local terms energy: -167.944795 where: bonds (distance) C4'-P energy: -44.406 bonds (distance) P-C4' energy: -42.604 flat angles C4'-P-C4' energy: -34.615 flat angles P-C4'-P energy: -26.541 tors. eta vs tors. theta energy: -19.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -308.705163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.705163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.705163 (E_RNA) where: Base-Base interactions energy: -163.884 where: short stacking energy: -85.749 Base-Backbone interact. energy: 0.682 local terms energy: -145.502953 where: bonds (distance) C4'-P energy: -36.728 bonds (distance) P-C4' energy: -36.867 flat angles C4'-P-C4' energy: -37.477 flat angles P-C4'-P energy: -18.684 tors. eta vs tors. theta energy: -15.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -187.249184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.249184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.249184 (E_RNA) where: Base-Base interactions energy: -66.485 where: short stacking energy: -56.031 Base-Backbone interact. energy: 0.030 local terms energy: -120.793709 where: bonds (distance) C4'-P energy: -35.050 bonds (distance) P-C4' energy: -36.344 flat angles C4'-P-C4' energy: -27.413 flat angles P-C4'-P energy: -18.877 tors. eta vs tors. theta energy: -3.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -174.675610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.675610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.675610 (E_RNA) where: Base-Base interactions energy: -63.170 where: short stacking energy: -48.314 Base-Backbone interact. energy: 1.291 local terms energy: -112.796252 where: bonds (distance) C4'-P energy: -35.588 bonds (distance) P-C4' energy: -33.286 flat angles C4'-P-C4' energy: -31.973 flat angles P-C4'-P energy: -18.284 tors. eta vs tors. theta energy: 6.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -734.910879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.910879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.910879 (E_RNA) where: Base-Base interactions energy: -496.614 where: short stacking energy: -209.186 Base-Backbone interact. energy: -0.676 local terms energy: -237.621138 where: bonds (distance) C4'-P energy: -38.263 bonds (distance) P-C4' energy: -41.250 flat angles C4'-P-C4' energy: -52.515 flat angles P-C4'-P energy: -34.596 tors. eta vs tors. theta energy: -70.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -693.895645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.895645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.895645 (E_RNA) where: Base-Base interactions energy: -478.909 where: short stacking energy: -204.366 Base-Backbone interact. energy: -0.259 local terms energy: -214.727205 where: bonds (distance) C4'-P energy: -45.420 bonds (distance) P-C4' energy: -29.445 flat angles C4'-P-C4' energy: -46.212 flat angles P-C4'-P energy: -32.792 tors. eta vs tors. theta energy: -60.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -633.445087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.445087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.445087 (E_RNA) where: Base-Base interactions energy: -415.702 where: short stacking energy: -187.850 Base-Backbone interact. energy: -0.347 local terms energy: -217.395644 where: bonds (distance) C4'-P energy: -36.815 bonds (distance) P-C4' energy: -42.625 flat angles C4'-P-C4' energy: -45.236 flat angles P-C4'-P energy: -29.058 tors. eta vs tors. theta energy: -63.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -550.334651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.334651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.334651 (E_RNA) where: Base-Base interactions energy: -362.699 where: short stacking energy: -170.418 Base-Backbone interact. energy: 0.098 local terms energy: -187.734332 where: bonds (distance) C4'-P energy: -36.773 bonds (distance) P-C4' energy: -37.709 flat angles C4'-P-C4' energy: -42.400 flat angles P-C4'-P energy: -23.712 tors. eta vs tors. theta energy: -47.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -584.650550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.650550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.650550 (E_RNA) where: Base-Base interactions energy: -394.802 where: short stacking energy: -173.434 Base-Backbone interact. energy: 0.575 local terms energy: -190.423313 where: bonds (distance) C4'-P energy: -35.056 bonds (distance) P-C4' energy: -30.532 flat angles C4'-P-C4' energy: -39.244 flat angles P-C4'-P energy: -28.568 tors. eta vs tors. theta energy: -57.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -442.687170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.687170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.687170 (E_RNA) where: Base-Base interactions energy: -288.007 where: short stacking energy: -131.686 Base-Backbone interact. energy: -1.022 local terms energy: -153.658507 where: bonds (distance) C4'-P energy: -35.747 bonds (distance) P-C4' energy: -28.994 flat angles C4'-P-C4' energy: -41.816 flat angles P-C4'-P energy: -22.052 tors. eta vs tors. theta energy: -25.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -361.988550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.988550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.988550 (E_RNA) where: Base-Base interactions energy: -199.474 where: short stacking energy: -99.958 Base-Backbone interact. energy: 1.760 local terms energy: -164.274731 where: bonds (distance) C4'-P energy: -38.185 bonds (distance) P-C4' energy: -48.752 flat angles C4'-P-C4' energy: -36.131 flat angles P-C4'-P energy: -22.989 tors. eta vs tors. theta energy: -18.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -343.386309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.386309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.386309 (E_RNA) where: Base-Base interactions energy: -199.149 where: short stacking energy: -98.622 Base-Backbone interact. energy: -0.736 local terms energy: -143.500387 where: bonds (distance) C4'-P energy: -31.137 bonds (distance) P-C4' energy: -39.401 flat angles C4'-P-C4' energy: -38.146 flat angles P-C4'-P energy: -21.862 tors. eta vs tors. theta energy: -12.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -193.602421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.602421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.602421 (E_RNA) where: Base-Base interactions energy: -73.808 where: short stacking energy: -56.445 Base-Backbone interact. energy: -1.038 local terms energy: -118.756594 where: bonds (distance) C4'-P energy: -31.826 bonds (distance) P-C4' energy: -35.899 flat angles C4'-P-C4' energy: -31.288 flat angles P-C4'-P energy: -24.074 tors. eta vs tors. theta energy: 4.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -176.134025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.134025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.134025 (E_RNA) where: Base-Base interactions energy: -68.668 where: short stacking energy: -56.882 Base-Backbone interact. energy: -2.767 local terms energy: -104.698601 where: bonds (distance) C4'-P energy: -26.549 bonds (distance) P-C4' energy: -34.132 flat angles C4'-P-C4' energy: -18.702 flat angles P-C4'-P energy: -19.069 tors. eta vs tors. theta energy: -6.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -742.205718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.205718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.205718 (E_RNA) where: Base-Base interactions energy: -495.731 where: short stacking energy: -218.921 Base-Backbone interact. energy: -1.898 local terms energy: -244.576994 where: bonds (distance) C4'-P energy: -44.532 bonds (distance) P-C4' energy: -44.758 flat angles C4'-P-C4' energy: -47.869 flat angles P-C4'-P energy: -35.740 tors. eta vs tors. theta energy: -71.679 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: 1 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -674.478345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.478345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.478345 (E_RNA) where: Base-Base interactions energy: -447.870 where: short stacking energy: -191.652 Base-Backbone interact. energy: -0.060 local terms energy: -226.547875 where: bonds (distance) C4'-P energy: -39.918 bonds (distance) P-C4' energy: -45.551 flat angles C4'-P-C4' energy: -45.770 flat angles P-C4'-P energy: -36.269 tors. eta vs tors. theta energy: -59.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -638.144381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.144381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.144381 (E_RNA) where: Base-Base interactions energy: -415.725 where: short stacking energy: -194.505 Base-Backbone interact. energy: -0.052 local terms energy: -222.368166 where: bonds (distance) C4'-P energy: -42.015 bonds (distance) P-C4' energy: -43.757 flat angles C4'-P-C4' energy: -44.800 flat angles P-C4'-P energy: -26.728 tors. eta vs tors. theta energy: -65.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -584.962325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.962325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.962325 (E_RNA) where: Base-Base interactions energy: -383.168 where: short stacking energy: -163.263 Base-Backbone interact. energy: -0.217 local terms energy: -201.577651 where: bonds (distance) C4'-P energy: -36.610 bonds (distance) P-C4' energy: -42.943 flat angles C4'-P-C4' energy: -42.566 flat angles P-C4'-P energy: -23.868 tors. eta vs tors. theta energy: -55.591 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: 10 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -514.991709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.991709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.991709 (E_RNA) where: Base-Base interactions energy: -316.521 where: short stacking energy: -159.513 Base-Backbone interact. energy: -0.291 local terms energy: -198.179142 where: bonds (distance) C4'-P energy: -41.620 bonds (distance) P-C4' energy: -37.444 flat angles C4'-P-C4' energy: -43.485 flat angles P-C4'-P energy: -35.530 tors. eta vs tors. theta energy: -40.100 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: 6, replica: 3 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -442.315304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.315304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.315304 (E_RNA) where: Base-Base interactions energy: -276.929 where: short stacking energy: -134.341 Base-Backbone interact. energy: -0.377 local terms energy: -165.009796 where: bonds (distance) C4'-P energy: -32.281 bonds (distance) P-C4' energy: -32.042 flat angles C4'-P-C4' energy: -39.859 flat angles P-C4'-P energy: -22.513 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: 7, replica: 9 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -343.764273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.764273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.764273 (E_RNA) where: Base-Base interactions energy: -207.797 where: short stacking energy: -80.389 Base-Backbone interact. energy: -1.817 local terms energy: -134.150562 where: bonds (distance) C4'-P energy: -31.594 bonds (distance) P-C4' energy: -37.394 flat angles C4'-P-C4' energy: -30.138 flat angles P-C4'-P energy: -24.593 tors. eta vs tors. theta energy: -10.431 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: 8, replica: 7 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -304.380650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.380650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.380650 (E_RNA) where: Base-Base interactions energy: -163.714 where: short stacking energy: -75.727 Base-Backbone interact. energy: -0.627 local terms energy: -140.039718 where: bonds (distance) C4'-P energy: -33.306 bonds (distance) P-C4' energy: -35.160 flat angles C4'-P-C4' energy: -35.696 flat angles P-C4'-P energy: -24.291 tors. eta vs tors. theta energy: -11.586 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: 2 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -181.815451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.815451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.815451 (E_RNA) where: Base-Base interactions energy: -63.869 where: short stacking energy: -55.574 Base-Backbone interact. energy: -0.663 local terms energy: -117.283796 where: bonds (distance) C4'-P energy: -38.474 bonds (distance) P-C4' energy: -36.255 flat angles C4'-P-C4' energy: -30.786 flat angles P-C4'-P energy: -12.094 tors. eta vs tors. theta energy: 0.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -198.615000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.615000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.615000 (E_RNA) where: Base-Base interactions energy: -77.671 where: short stacking energy: -72.422 Base-Backbone interact. energy: 1.786 local terms energy: -122.730810 where: bonds (distance) C4'-P energy: -37.214 bonds (distance) P-C4' energy: -27.888 flat angles C4'-P-C4' energy: -30.637 flat angles P-C4'-P energy: -15.686 tors. eta vs tors. theta energy: -11.306 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: 5 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -723.636105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.636105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.636105 (E_RNA) where: Base-Base interactions energy: -507.086 where: short stacking energy: -218.738 Base-Backbone interact. energy: -0.768 local terms energy: -215.781779 where: bonds (distance) C4'-P energy: -39.120 bonds (distance) P-C4' energy: -43.721 flat angles C4'-P-C4' energy: -41.550 flat angles P-C4'-P energy: -32.115 tors. eta vs tors. theta energy: -59.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -683.734650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.734650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.734650 (E_RNA) where: Base-Base interactions energy: -462.329 where: short stacking energy: -201.858 Base-Backbone interact. energy: 0.798 local terms energy: -222.203607 where: bonds (distance) C4'-P energy: -36.152 bonds (distance) P-C4' energy: -48.554 flat angles C4'-P-C4' energy: -47.456 flat angles P-C4'-P energy: -27.333 tors. eta vs tors. theta energy: -62.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -633.327597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.327597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.327597 (E_RNA) where: Base-Base interactions energy: -414.150 where: short stacking energy: -197.324 Base-Backbone interact. energy: 0.923 local terms energy: -220.099827 where: bonds (distance) C4'-P energy: -39.321 bonds (distance) P-C4' energy: -43.154 flat angles C4'-P-C4' energy: -38.596 flat angles P-C4'-P energy: -32.309 tors. eta vs tors. theta energy: -66.720 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: 4 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -589.240405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.240405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.240405 (E_RNA) where: Base-Base interactions energy: -380.176 where: short stacking energy: -178.292 Base-Backbone interact. energy: 0.089 local terms energy: -209.153086 where: bonds (distance) C4'-P energy: -34.545 bonds (distance) P-C4' energy: -41.922 flat angles C4'-P-C4' energy: -46.642 flat angles P-C4'-P energy: -28.491 tors. eta vs tors. theta energy: -57.553 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: 10 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -542.193886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.193886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.193886 (E_RNA) where: Base-Base interactions energy: -344.495 where: short stacking energy: -161.937 Base-Backbone interact. energy: -0.211 local terms energy: -197.487859 where: bonds (distance) C4'-P energy: -38.364 bonds (distance) P-C4' energy: -41.450 flat angles C4'-P-C4' energy: -39.984 flat angles P-C4'-P energy: -34.463 tors. eta vs tors. theta energy: -43.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -413.451651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.451651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.451651 (E_RNA) where: Base-Base interactions energy: -258.211 where: short stacking energy: -123.740 Base-Backbone interact. energy: -0.437 local terms energy: -154.804184 where: bonds (distance) C4'-P energy: -41.661 bonds (distance) P-C4' energy: -35.853 flat angles C4'-P-C4' energy: -25.701 flat angles P-C4'-P energy: -24.364 tors. eta vs tors. theta energy: -27.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -327.359474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.359474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.359474 (E_RNA) where: Base-Base interactions energy: -186.621 where: short stacking energy: -109.636 Base-Backbone interact. energy: 0.947 local terms energy: -141.685830 where: bonds (distance) C4'-P energy: -35.170 bonds (distance) P-C4' energy: -39.079 flat angles C4'-P-C4' energy: -33.441 flat angles P-C4'-P energy: -12.233 tors. eta vs tors. theta energy: -21.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -324.545864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.545864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.545864 (E_RNA) where: Base-Base interactions energy: -181.110 where: short stacking energy: -100.668 Base-Backbone interact. energy: -0.371 local terms energy: -143.065408 where: bonds (distance) C4'-P energy: -35.511 bonds (distance) P-C4' energy: -37.220 flat angles C4'-P-C4' energy: -31.812 flat angles P-C4'-P energy: -22.885 tors. eta vs tors. theta energy: -15.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -202.654829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.654829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.654829 (E_RNA) where: Base-Base interactions energy: -81.117 where: short stacking energy: -75.301 Base-Backbone interact. energy: -0.754 local terms energy: -120.784201 where: bonds (distance) C4'-P energy: -35.313 bonds (distance) P-C4' energy: -38.194 flat angles C4'-P-C4' energy: -20.201 flat angles P-C4'-P energy: -18.750 tors. eta vs tors. theta energy: -8.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -172.249662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.249662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.249662 (E_RNA) where: Base-Base interactions energy: -48.836 where: short stacking energy: -33.658 Base-Backbone interact. energy: -0.544 local terms energy: -122.868826 where: bonds (distance) C4'-P energy: -34.966 bonds (distance) P-C4' energy: -41.283 flat angles C4'-P-C4' energy: -38.270 flat angles P-C4'-P energy: -11.862 tors. eta vs tors. theta energy: 3.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -714.838464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.838464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.838464 (E_RNA) where: Base-Base interactions energy: -509.530 where: short stacking energy: -209.774 Base-Backbone interact. energy: -0.487 local terms energy: -204.822415 where: bonds (distance) C4'-P energy: -28.996 bonds (distance) P-C4' energy: -43.862 flat angles C4'-P-C4' energy: -42.956 flat angles P-C4'-P energy: -27.403 tors. eta vs tors. theta energy: -61.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -688.602120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.602120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.602120 (E_RNA) where: Base-Base interactions energy: -462.051 where: short stacking energy: -204.842 Base-Backbone interact. energy: -0.062 local terms energy: -226.489890 where: bonds (distance) C4'-P energy: -42.010 bonds (distance) P-C4' energy: -43.449 flat angles C4'-P-C4' energy: -39.730 flat angles P-C4'-P energy: -36.844 tors. eta vs tors. theta energy: -64.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -634.558886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.558886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.558886 (E_RNA) where: Base-Base interactions energy: -432.307 where: short stacking energy: -204.385 Base-Backbone interact. energy: -0.704 local terms energy: -201.547746 where: bonds (distance) C4'-P energy: -32.903 bonds (distance) P-C4' energy: -46.348 flat angles C4'-P-C4' energy: -41.433 flat angles P-C4'-P energy: -25.442 tors. eta vs tors. theta energy: -55.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -594.253957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.253957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.253957 (E_RNA) where: Base-Base interactions energy: -381.785 where: short stacking energy: -163.852 Base-Backbone interact. energy: -0.077 local terms energy: -212.392115 where: bonds (distance) C4'-P energy: -41.497 bonds (distance) P-C4' energy: -35.836 flat angles C4'-P-C4' energy: -45.248 flat angles P-C4'-P energy: -36.736 tors. eta vs tors. theta energy: -53.075 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: 5, replica: 10 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -548.567294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.567294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.567294 (E_RNA) where: Base-Base interactions energy: -344.333 where: short stacking energy: -157.011 Base-Backbone interact. energy: 1.738 local terms energy: -205.972447 where: bonds (distance) C4'-P energy: -39.245 bonds (distance) P-C4' energy: -40.723 flat angles C4'-P-C4' energy: -42.692 flat angles P-C4'-P energy: -30.940 tors. eta vs tors. theta energy: -52.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -411.119946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.119946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.119946 (E_RNA) where: Base-Base interactions energy: -262.031 where: short stacking energy: -138.056 Base-Backbone interact. energy: 2.037 local terms energy: -151.126791 where: bonds (distance) C4'-P energy: -34.175 bonds (distance) P-C4' energy: -29.903 flat angles C4'-P-C4' energy: -37.564 flat angles P-C4'-P energy: -15.735 tors. eta vs tors. theta energy: -33.749 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: 7 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -359.728103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.728103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.728103 (E_RNA) where: Base-Base interactions energy: -217.615 where: short stacking energy: -113.729 Base-Backbone interact. energy: -0.471 local terms energy: -141.641754 where: bonds (distance) C4'-P energy: -42.508 bonds (distance) P-C4' energy: -42.021 flat angles C4'-P-C4' energy: -31.283 flat angles P-C4'-P energy: -11.104 tors. eta vs tors. theta energy: -14.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -326.964660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.964660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.964660 (E_RNA) where: Base-Base interactions energy: -183.004 where: short stacking energy: -110.918 Base-Backbone interact. energy: -0.709 local terms energy: -143.252015 where: bonds (distance) C4'-P energy: -31.273 bonds (distance) P-C4' energy: -39.659 flat angles C4'-P-C4' energy: -31.035 flat angles P-C4'-P energy: -23.680 tors. eta vs tors. theta energy: -17.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -184.555862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.555862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.555862 (E_RNA) where: Base-Base interactions energy: -66.151 where: short stacking energy: -45.221 Base-Backbone interact. energy: -0.736 local terms energy: -117.668514 where: bonds (distance) C4'-P energy: -30.232 bonds (distance) P-C4' energy: -46.239 flat angles C4'-P-C4' energy: -23.388 flat angles P-C4'-P energy: -20.646 tors. eta vs tors. theta energy: 2.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -184.898681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.898681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.898681 (E_RNA) where: Base-Base interactions energy: -55.315 where: short stacking energy: -48.283 Base-Backbone interact. energy: -0.759 local terms energy: -128.824411 where: bonds (distance) C4'-P energy: -34.041 bonds (distance) P-C4' energy: -35.559 flat angles C4'-P-C4' energy: -37.674 flat angles P-C4'-P energy: -21.391 tors. eta vs tors. theta energy: -0.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -702.385902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.385902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.385902 (E_RNA) where: Base-Base interactions energy: -489.170 where: short stacking energy: -216.624 Base-Backbone interact. energy: -0.258 local terms energy: -212.957459 where: bonds (distance) C4'-P energy: -31.433 bonds (distance) P-C4' energy: -40.157 flat angles C4'-P-C4' energy: -44.561 flat angles P-C4'-P energy: -28.546 tors. eta vs tors. theta energy: -68.260 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: 2, replica: 5 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -705.467788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.467788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.467788 (E_RNA) where: Base-Base interactions energy: -479.572 where: short stacking energy: -210.361 Base-Backbone interact. energy: -0.555 local terms energy: -225.341386 where: bonds (distance) C4'-P energy: -41.243 bonds (distance) P-C4' energy: -43.594 flat angles C4'-P-C4' energy: -43.865 flat angles P-C4'-P energy: -33.868 tors. eta vs tors. theta energy: -62.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -627.809581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.809581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.809581 (E_RNA) where: Base-Base interactions energy: -420.441 where: short stacking energy: -189.616 Base-Backbone interact. energy: -0.676 local terms energy: -206.692107 where: bonds (distance) C4'-P energy: -37.730 bonds (distance) P-C4' energy: -36.256 flat angles C4'-P-C4' energy: -43.160 flat angles P-C4'-P energy: -29.414 tors. eta vs tors. theta energy: -60.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -572.146992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.146992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.146992 (E_RNA) where: Base-Base interactions energy: -386.844 where: short stacking energy: -166.402 Base-Backbone interact. energy: -0.177 local terms energy: -185.125894 where: bonds (distance) C4'-P energy: -42.990 bonds (distance) P-C4' energy: -25.356 flat angles C4'-P-C4' energy: -41.040 flat angles P-C4'-P energy: -20.281 tors. eta vs tors. theta energy: -55.459 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: 10 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -506.919647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.919647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.919647 (E_RNA) where: Base-Base interactions energy: -317.628 where: short stacking energy: -164.768 Base-Backbone interact. energy: 0.656 local terms energy: -189.947489 where: bonds (distance) C4'-P energy: -34.910 bonds (distance) P-C4' energy: -28.349 flat angles C4'-P-C4' energy: -44.556 flat angles P-C4'-P energy: -36.197 tors. eta vs tors. theta energy: -45.936 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: 3 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -433.962121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.962121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.962121 (E_RNA) where: Base-Base interactions energy: -275.399 where: short stacking energy: -137.467 Base-Backbone interact. energy: 2.224 local terms energy: -160.786944 where: bonds (distance) C4'-P energy: -39.512 bonds (distance) P-C4' energy: -31.018 flat angles C4'-P-C4' energy: -38.395 flat angles P-C4'-P energy: -23.973 tors. eta vs tors. theta energy: -27.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -356.273430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.273430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.273430 (E_RNA) where: Base-Base interactions energy: -217.225 where: short stacking energy: -109.125 Base-Backbone interact. energy: 2.644 local terms energy: -141.692480 where: bonds (distance) C4'-P energy: -33.984 bonds (distance) P-C4' energy: -30.227 flat angles C4'-P-C4' energy: -32.626 flat angles P-C4'-P energy: -16.395 tors. eta vs tors. theta energy: -28.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -339.279123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.279123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.279123 (E_RNA) where: Base-Base interactions energy: -196.049 where: short stacking energy: -103.243 Base-Backbone interact. energy: 0.150 local terms energy: -143.380272 where: bonds (distance) C4'-P energy: -35.354 bonds (distance) P-C4' energy: -38.671 flat angles C4'-P-C4' energy: -33.932 flat angles P-C4'-P energy: -19.818 tors. eta vs tors. theta energy: -15.605 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: 2 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -179.938924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.938924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.938924 (E_RNA) where: Base-Base interactions energy: -57.773 where: short stacking energy: -55.893 Base-Backbone interact. energy: -0.991 local terms energy: -121.174660 where: bonds (distance) C4'-P energy: -34.160 bonds (distance) P-C4' energy: -42.455 flat angles C4'-P-C4' energy: -38.001 flat angles P-C4'-P energy: -14.840 tors. eta vs tors. theta energy: 8.280 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: 6 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -176.763808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.763808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.763808 (E_RNA) where: Base-Base interactions energy: -74.907 where: short stacking energy: -50.152 Base-Backbone interact. energy: -0.132 local terms energy: -101.724956 where: bonds (distance) C4'-P energy: -32.135 bonds (distance) P-C4' energy: -34.452 flat angles C4'-P-C4' energy: -25.401 flat angles P-C4'-P energy: -21.965 tors. eta vs tors. theta energy: 12.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -709.946011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.946011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.946011 (E_RNA) where: Base-Base interactions energy: -479.260 where: short stacking energy: -221.035 Base-Backbone interact. energy: -0.361 local terms energy: -230.325012 where: bonds (distance) C4'-P energy: -42.204 bonds (distance) P-C4' energy: -41.007 flat angles C4'-P-C4' energy: -47.509 flat angles P-C4'-P energy: -33.431 tors. eta vs tors. theta energy: -66.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -640.125408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.125408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.125408 (E_RNA) where: Base-Base interactions energy: -422.282 where: short stacking energy: -197.860 Base-Backbone interact. energy: -0.180 local terms energy: -217.662689 where: bonds (distance) C4'-P energy: -35.103 bonds (distance) P-C4' energy: -46.185 flat angles C4'-P-C4' energy: -41.560 flat angles P-C4'-P energy: -31.639 tors. eta vs tors. theta energy: -63.175 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: 5 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -680.968344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.968344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.968344 (E_RNA) where: Base-Base interactions energy: -468.741 where: short stacking energy: -200.889 Base-Backbone interact. energy: 2.367 local terms energy: -214.594036 where: bonds (distance) C4'-P energy: -39.231 bonds (distance) P-C4' energy: -37.856 flat angles C4'-P-C4' energy: -47.205 flat angles P-C4'-P energy: -31.889 tors. eta vs tors. theta energy: -58.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -503.474112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.474112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.474112 (E_RNA) where: Base-Base interactions energy: -316.817 where: short stacking energy: -172.457 Base-Backbone interact. energy: 0.603 local terms energy: -187.260563 where: bonds (distance) C4'-P energy: -35.308 bonds (distance) P-C4' energy: -35.064 flat angles C4'-P-C4' energy: -43.732 flat angles P-C4'-P energy: -28.271 tors. eta vs tors. theta energy: -44.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -569.688910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.688910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.688910 (E_RNA) where: Base-Base interactions energy: -391.254 where: short stacking energy: -179.539 Base-Backbone interact. energy: -0.428 local terms energy: -178.007347 where: bonds (distance) C4'-P energy: -32.617 bonds (distance) P-C4' energy: -26.444 flat angles C4'-P-C4' energy: -33.476 flat angles P-C4'-P energy: -30.886 tors. eta vs tors. theta energy: -54.585 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: 9 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -461.791770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.791770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.791770 (E_RNA) where: Base-Base interactions energy: -288.420 where: short stacking energy: -142.691 Base-Backbone interact. energy: -0.941 local terms energy: -172.430230 where: bonds (distance) C4'-P energy: -31.217 bonds (distance) P-C4' energy: -37.009 flat angles C4'-P-C4' energy: -37.643 flat angles P-C4'-P energy: -24.952 tors. eta vs tors. theta energy: -41.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -393.025500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.025500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.025500 (E_RNA) where: Base-Base interactions energy: -222.340 where: short stacking energy: -109.785 Base-Backbone interact. energy: -0.665 local terms energy: -170.019929 where: bonds (distance) C4'-P energy: -35.535 bonds (distance) P-C4' energy: -38.028 flat angles C4'-P-C4' energy: -37.434 flat angles P-C4'-P energy: -26.932 tors. eta vs tors. theta energy: -32.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -320.262877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.262877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.262877 (E_RNA) where: Base-Base interactions energy: -159.619 where: short stacking energy: -83.829 Base-Backbone interact. energy: -1.757 local terms energy: -158.886922 where: bonds (distance) C4'-P energy: -40.057 bonds (distance) P-C4' energy: -46.388 flat angles C4'-P-C4' energy: -34.645 flat angles P-C4'-P energy: -24.910 tors. eta vs tors. theta energy: -12.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -183.396287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.396287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.396287 (E_RNA) where: Base-Base interactions energy: -61.610 where: short stacking energy: -49.591 Base-Backbone interact. energy: 2.398 local terms energy: -124.184423 where: bonds (distance) C4'-P energy: -34.257 bonds (distance) P-C4' energy: -43.180 flat angles C4'-P-C4' energy: -28.805 flat angles P-C4'-P energy: -16.920 tors. eta vs tors. theta energy: -1.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -191.031969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.031969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.031969 (E_RNA) where: Base-Base interactions energy: -73.407 where: short stacking energy: -67.615 Base-Backbone interact. energy: 5.062 local terms energy: -122.686810 where: bonds (distance) C4'-P energy: -30.467 bonds (distance) P-C4' energy: -42.303 flat angles C4'-P-C4' energy: -33.903 flat angles P-C4'-P energy: -16.347 tors. eta vs tors. theta energy: 0.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -690.672588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.672588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.672588 (E_RNA) where: Base-Base interactions energy: -456.457 where: short stacking energy: -212.120 Base-Backbone interact. energy: -0.204 local terms energy: -234.011056 where: bonds (distance) C4'-P energy: -37.513 bonds (distance) P-C4' energy: -42.439 flat angles C4'-P-C4' energy: -55.650 flat angles P-C4'-P energy: -35.221 tors. eta vs tors. theta energy: -63.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -636.500741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.500741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.500741 (E_RNA) where: Base-Base interactions energy: -414.938 where: short stacking energy: -182.430 Base-Backbone interact. energy: 0.769 local terms energy: -222.331254 where: bonds (distance) C4'-P energy: -42.908 bonds (distance) P-C4' energy: -45.817 flat angles C4'-P-C4' energy: -45.820 flat angles P-C4'-P energy: -33.108 tors. eta vs tors. theta energy: -54.678 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: 5 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -682.984251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.984251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.984251 (E_RNA) where: Base-Base interactions energy: -464.873 where: short stacking energy: -191.657 Base-Backbone interact. energy: -0.650 local terms energy: -217.461312 where: bonds (distance) C4'-P energy: -45.300 bonds (distance) P-C4' energy: -39.710 flat angles C4'-P-C4' energy: -37.647 flat angles P-C4'-P energy: -33.686 tors. eta vs tors. theta energy: -61.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -518.777543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.777543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.777543 (E_RNA) where: Base-Base interactions energy: -315.103 where: short stacking energy: -170.690 Base-Backbone interact. energy: -0.536 local terms energy: -203.139065 where: bonds (distance) C4'-P energy: -34.900 bonds (distance) P-C4' energy: -40.068 flat angles C4'-P-C4' energy: -44.958 flat angles P-C4'-P energy: -33.525 tors. eta vs tors. theta energy: -49.688 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: 5, replica: 4 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -579.420698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.420698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.420698 (E_RNA) where: Base-Base interactions energy: -373.509 where: short stacking energy: -156.663 Base-Backbone interact. energy: -0.970 local terms energy: -204.942278 where: bonds (distance) C4'-P energy: -41.431 bonds (distance) P-C4' energy: -35.011 flat angles C4'-P-C4' energy: -44.104 flat angles P-C4'-P energy: -29.348 tors. eta vs tors. theta energy: -55.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -478.370841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.370841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.370841 (E_RNA) where: Base-Base interactions energy: -302.118 where: short stacking energy: -124.583 Base-Backbone interact. energy: 0.440 local terms energy: -176.693018 where: bonds (distance) C4'-P energy: -39.621 bonds (distance) P-C4' energy: -33.732 flat angles C4'-P-C4' energy: -41.553 flat angles P-C4'-P energy: -31.574 tors. eta vs tors. theta energy: -30.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -422.990352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.990352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.990352 (E_RNA) where: Base-Base interactions energy: -260.620 where: short stacking energy: -120.881 Base-Backbone interact. energy: -0.168 local terms energy: -162.202792 where: bonds (distance) C4'-P energy: -38.802 bonds (distance) P-C4' energy: -30.736 flat angles C4'-P-C4' energy: -39.449 flat angles P-C4'-P energy: -25.423 tors. eta vs tors. theta energy: -27.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -322.170322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.170322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.170322 (E_RNA) where: Base-Base interactions energy: -162.665 where: short stacking energy: -96.532 Base-Backbone interact. energy: 0.138 local terms energy: -159.643676 where: bonds (distance) C4'-P energy: -38.541 bonds (distance) P-C4' energy: -37.709 flat angles C4'-P-C4' energy: -34.614 flat angles P-C4'-P energy: -24.879 tors. eta vs tors. theta energy: -23.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -191.699361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.699361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.699361 (E_RNA) where: Base-Base interactions energy: -87.315 where: short stacking energy: -78.814 Base-Backbone interact. energy: -0.073 local terms energy: -104.312013 where: bonds (distance) C4'-P energy: -26.371 bonds (distance) P-C4' energy: -39.297 flat angles C4'-P-C4' energy: -22.843 flat angles P-C4'-P energy: -14.168 tors. eta vs tors. theta energy: -1.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -171.353172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.353172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.353172 (E_RNA) where: Base-Base interactions energy: -48.186 where: short stacking energy: -42.641 Base-Backbone interact. energy: 0.417 local terms energy: -123.584198 where: bonds (distance) C4'-P energy: -41.310 bonds (distance) P-C4' energy: -43.867 flat angles C4'-P-C4' energy: -27.589 flat angles P-C4'-P energy: -17.541 tors. eta vs tors. theta energy: 6.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -694.255656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.255656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.255656 (E_RNA) where: Base-Base interactions energy: -466.176 where: short stacking energy: -196.459 Base-Backbone interact. energy: -0.847 local terms energy: -227.233409 where: bonds (distance) C4'-P energy: -41.186 bonds (distance) P-C4' energy: -43.725 flat angles C4'-P-C4' energy: -43.404 flat angles P-C4'-P energy: -33.401 tors. eta vs tors. theta energy: -65.517 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: 119 Temperature: 0.950000 Total energy: -704.404003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.404003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.404003 (E_RNA) where: Base-Base interactions energy: -481.550 where: short stacking energy: -199.784 Base-Backbone interact. energy: 1.170 local terms energy: -224.023763 where: bonds (distance) C4'-P energy: -44.104 bonds (distance) P-C4' energy: -38.785 flat angles C4'-P-C4' energy: -44.388 flat angles P-C4'-P energy: -38.883 tors. eta vs tors. theta energy: -57.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -619.896910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.896910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.896910 (E_RNA) where: Base-Base interactions energy: -417.073 where: short stacking energy: -203.286 Base-Backbone interact. energy: -0.416 local terms energy: -202.408273 where: bonds (distance) C4'-P energy: -30.745 bonds (distance) P-C4' energy: -38.823 flat angles C4'-P-C4' energy: -41.198 flat angles P-C4'-P energy: -31.396 tors. eta vs tors. theta energy: -60.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -590.099651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.099651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.099651 (E_RNA) where: Base-Base interactions energy: -394.997 where: short stacking energy: -179.860 Base-Backbone interact. energy: 0.366 local terms energy: -195.469194 where: bonds (distance) C4'-P energy: -32.202 bonds (distance) P-C4' energy: -41.309 flat angles C4'-P-C4' energy: -39.877 flat angles P-C4'-P energy: -26.934 tors. eta vs tors. theta energy: -55.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -498.994010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.994010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.994010 (E_RNA) where: Base-Base interactions energy: -313.901 where: short stacking energy: -163.761 Base-Backbone interact. energy: -0.194 local terms energy: -184.899101 where: bonds (distance) C4'-P energy: -35.277 bonds (distance) P-C4' energy: -31.482 flat angles C4'-P-C4' energy: -45.635 flat angles P-C4'-P energy: -27.948 tors. eta vs tors. theta energy: -44.557 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: 9 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -509.892505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.892505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.892505 (E_RNA) where: Base-Base interactions energy: -329.142 where: short stacking energy: -130.889 Base-Backbone interact. energy: -1.356 local terms energy: -179.394658 where: bonds (distance) C4'-P energy: -38.455 bonds (distance) P-C4' energy: -43.144 flat angles C4'-P-C4' energy: -40.473 flat angles P-C4'-P energy: -24.962 tors. eta vs tors. theta energy: -32.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -408.657606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.657606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.657606 (E_RNA) where: Base-Base interactions energy: -252.203 where: short stacking energy: -134.598 Base-Backbone interact. energy: 0.980 local terms energy: -157.434143 where: bonds (distance) C4'-P energy: -32.199 bonds (distance) P-C4' energy: -36.324 flat angles C4'-P-C4' energy: -32.230 flat angles P-C4'-P energy: -21.907 tors. eta vs tors. theta energy: -34.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -311.355680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.355680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.355680 (E_RNA) where: Base-Base interactions energy: -184.597 where: short stacking energy: -83.636 Base-Backbone interact. energy: -0.515 local terms energy: -126.243947 where: bonds (distance) C4'-P energy: -31.096 bonds (distance) P-C4' energy: -33.869 flat angles C4'-P-C4' energy: -31.468 flat angles P-C4'-P energy: -19.579 tors. eta vs tors. theta energy: -10.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -205.022461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.022461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.022461 (E_RNA) where: Base-Base interactions energy: -75.420 where: short stacking energy: -65.244 Base-Backbone interact. energy: -0.599 local terms energy: -129.004103 where: bonds (distance) C4'-P energy: -41.167 bonds (distance) P-C4' energy: -35.574 flat angles C4'-P-C4' energy: -29.655 flat angles P-C4'-P energy: -28.068 tors. eta vs tors. theta energy: 5.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -181.027386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.027386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.027386 (E_RNA) where: Base-Base interactions energy: -59.817 where: short stacking energy: -39.419 Base-Backbone interact. energy: 0.964 local terms energy: -122.173873 where: bonds (distance) C4'-P energy: -27.828 bonds (distance) P-C4' energy: -37.868 flat angles C4'-P-C4' energy: -26.999 flat angles P-C4'-P energy: -24.549 tors. eta vs tors. theta energy: -4.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -712.829581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.829581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.829581 (E_RNA) where: Base-Base interactions energy: -478.748 where: short stacking energy: -207.099 Base-Backbone interact. energy: -0.590 local terms energy: -233.491414 where: bonds (distance) C4'-P energy: -45.835 bonds (distance) P-C4' energy: -34.487 flat angles C4'-P-C4' energy: -51.154 flat angles P-C4'-P energy: -38.176 tors. eta vs tors. theta energy: -63.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -687.232067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.232067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.232067 (E_RNA) where: Base-Base interactions energy: -466.753 where: short stacking energy: -197.051 Base-Backbone interact. energy: -0.101 local terms energy: -220.377968 where: bonds (distance) C4'-P energy: -43.085 bonds (distance) P-C4' energy: -38.000 flat angles C4'-P-C4' energy: -45.820 flat angles P-C4'-P energy: -30.563 tors. eta vs tors. theta energy: -62.910 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: 8 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -634.799502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.799502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.799502 (E_RNA) where: Base-Base interactions energy: -430.727 where: short stacking energy: -207.702 Base-Backbone interact. energy: 0.277 local terms energy: -204.350332 where: bonds (distance) C4'-P energy: -41.961 bonds (distance) P-C4' energy: -34.523 flat angles C4'-P-C4' energy: -40.776 flat angles P-C4'-P energy: -28.075 tors. eta vs tors. theta energy: -59.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -600.342052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.342052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.342052 (E_RNA) where: Base-Base interactions energy: -392.087 where: short stacking energy: -182.546 Base-Backbone interact. energy: -0.331 local terms energy: -207.924514 where: bonds (distance) C4'-P energy: -32.810 bonds (distance) P-C4' energy: -39.802 flat angles C4'-P-C4' energy: -47.484 flat angles P-C4'-P energy: -36.471 tors. eta vs tors. theta energy: -51.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -545.708721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.708721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.708721 (E_RNA) where: Base-Base interactions energy: -347.033 where: short stacking energy: -161.688 Base-Backbone interact. energy: -1.218 local terms energy: -197.457413 where: bonds (distance) C4'-P energy: -40.580 bonds (distance) P-C4' energy: -41.401 flat angles C4'-P-C4' energy: -45.798 flat angles P-C4'-P energy: -22.797 tors. eta vs tors. theta energy: -46.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -474.169534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.169534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.169534 (E_RNA) where: Base-Base interactions energy: -291.421 where: short stacking energy: -134.372 Base-Backbone interact. energy: -0.073 local terms energy: -182.675974 where: bonds (distance) C4'-P energy: -37.957 bonds (distance) P-C4' energy: -40.164 flat angles C4'-P-C4' energy: -33.795 flat angles P-C4'-P energy: -33.501 tors. eta vs tors. theta energy: -37.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -432.156651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.156651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.156651 (E_RNA) where: Base-Base interactions energy: -263.666 where: short stacking energy: -117.176 Base-Backbone interact. energy: -1.515 local terms energy: -166.975241 where: bonds (distance) C4'-P energy: -32.894 bonds (distance) P-C4' energy: -40.847 flat angles C4'-P-C4' energy: -35.549 flat angles P-C4'-P energy: -27.490 tors. eta vs tors. theta energy: -30.195 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: 7 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -301.976358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.976358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.976358 (E_RNA) where: Base-Base interactions energy: -163.201 where: short stacking energy: -80.862 Base-Backbone interact. energy: 1.566 local terms energy: -140.341455 where: bonds (distance) C4'-P energy: -40.450 bonds (distance) P-C4' energy: -38.131 flat angles C4'-P-C4' energy: -36.799 flat angles P-C4'-P energy: -21.321 tors. eta vs tors. theta energy: -3.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -187.738146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.738146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.738146 (E_RNA) where: Base-Base interactions energy: -67.613 where: short stacking energy: -66.996 Base-Backbone interact. energy: -1.465 local terms energy: -118.659951 where: bonds (distance) C4'-P energy: -30.317 bonds (distance) P-C4' energy: -38.173 flat angles C4'-P-C4' energy: -27.919 flat angles P-C4'-P energy: -10.838 tors. eta vs tors. theta energy: -11.413 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: 2 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -177.416269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.416269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.416269 (E_RNA) where: Base-Base interactions energy: -59.955 where: short stacking energy: -37.896 Base-Backbone interact. energy: 0.253 local terms energy: -117.713577 where: bonds (distance) C4'-P energy: -43.349 bonds (distance) P-C4' energy: -38.149 flat angles C4'-P-C4' energy: -37.368 flat angles P-C4'-P energy: -9.258 tors. eta vs tors. theta energy: 10.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -716.963365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.963365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.963365 (E_RNA) where: Base-Base interactions energy: -489.416 where: short stacking energy: -227.820 Base-Backbone interact. energy: -0.462 local terms energy: -227.085635 where: bonds (distance) C4'-P energy: -38.108 bonds (distance) P-C4' energy: -45.233 flat angles C4'-P-C4' energy: -47.652 flat angles P-C4'-P energy: -26.969 tors. eta vs tors. theta energy: -69.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -680.606418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.606418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.606418 (E_RNA) where: Base-Base interactions energy: -473.345 where: short stacking energy: -206.089 Base-Backbone interact. energy: 0.819 local terms energy: -208.081126 where: bonds (distance) C4'-P energy: -28.599 bonds (distance) P-C4' energy: -42.924 flat angles C4'-P-C4' energy: -41.850 flat angles P-C4'-P energy: -29.478 tors. eta vs tors. theta energy: -65.231 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: 8 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -607.494004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.494004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.494004 (E_RNA) where: Base-Base interactions energy: -400.844 where: short stacking energy: -195.643 Base-Backbone interact. energy: -1.398 local terms energy: -205.251214 where: bonds (distance) C4'-P energy: -37.361 bonds (distance) P-C4' energy: -36.454 flat angles C4'-P-C4' energy: -47.491 flat angles P-C4'-P energy: -26.130 tors. eta vs tors. theta energy: -57.816 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: 4 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -605.933772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.933772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.933772 (E_RNA) where: Base-Base interactions energy: -400.730 where: short stacking energy: -174.969 Base-Backbone interact. energy: -0.391 local terms energy: -204.813327 where: bonds (distance) C4'-P energy: -36.800 bonds (distance) P-C4' energy: -43.774 flat angles C4'-P-C4' energy: -40.814 flat angles P-C4'-P energy: -30.740 tors. eta vs tors. theta energy: -52.686 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: 9 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -565.352575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.352575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.352575 (E_RNA) where: Base-Base interactions energy: -385.943 where: short stacking energy: -175.733 Base-Backbone interact. energy: 0.841 local terms energy: -180.250137 where: bonds (distance) C4'-P energy: -37.429 bonds (distance) P-C4' energy: -29.545 flat angles C4'-P-C4' energy: -43.315 flat angles P-C4'-P energy: -26.319 tors. eta vs tors. theta energy: -43.642 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: 3 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -442.678897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.678897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.678897 (E_RNA) where: Base-Base interactions energy: -278.393 where: short stacking energy: -131.181 Base-Backbone interact. energy: 1.016 local terms energy: -165.301198 where: bonds (distance) C4'-P energy: -36.160 bonds (distance) P-C4' energy: -43.923 flat angles C4'-P-C4' energy: -35.248 flat angles P-C4'-P energy: -23.957 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: 7, replica: 10 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -448.568995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.568995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.568995 (E_RNA) where: Base-Base interactions energy: -266.846 where: short stacking energy: -124.411 Base-Backbone interact. energy: -0.350 local terms energy: -181.372278 where: bonds (distance) C4'-P energy: -33.807 bonds (distance) P-C4' energy: -45.296 flat angles C4'-P-C4' energy: -41.200 flat angles P-C4'-P energy: -22.261 tors. eta vs tors. theta energy: -38.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -266.920835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.920835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.920835 (E_RNA) where: Base-Base interactions energy: -131.564 where: short stacking energy: -80.358 Base-Backbone interact. energy: 2.075 local terms energy: -137.431254 where: bonds (distance) C4'-P energy: -35.397 bonds (distance) P-C4' energy: -35.354 flat angles C4'-P-C4' energy: -35.945 flat angles P-C4'-P energy: -26.407 tors. eta vs tors. theta energy: -4.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -179.970654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.970654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.970654 (E_RNA) where: Base-Base interactions energy: -73.663 where: short stacking energy: -47.796 Base-Backbone interact. energy: -0.522 local terms energy: -105.785658 where: bonds (distance) C4'-P energy: -33.931 bonds (distance) P-C4' energy: -31.431 flat angles C4'-P-C4' energy: -26.810 flat angles P-C4'-P energy: -13.086 tors. eta vs tors. theta energy: -0.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -174.382716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.382716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.382716 (E_RNA) where: Base-Base interactions energy: -60.550 where: short stacking energy: -45.540 Base-Backbone interact. energy: -0.152 local terms energy: -113.681048 where: bonds (distance) C4'-P energy: -36.511 bonds (distance) P-C4' energy: -41.090 flat angles C4'-P-C4' energy: -27.995 flat angles P-C4'-P energy: -13.535 tors. eta vs tors. theta energy: 5.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -721.167446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.167446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.167446 (E_RNA) where: Base-Base interactions energy: -503.508 where: short stacking energy: -219.909 Base-Backbone interact. energy: -0.312 local terms energy: -217.348349 where: bonds (distance) C4'-P energy: -42.834 bonds (distance) P-C4' energy: -36.551 flat angles C4'-P-C4' energy: -42.555 flat angles P-C4'-P energy: -31.708 tors. eta vs tors. theta energy: -63.700 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: 1 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -677.099636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.099636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.099636 (E_RNA) where: Base-Base interactions energy: -459.448 where: short stacking energy: -196.916 Base-Backbone interact. energy: -0.460 local terms energy: -217.192204 where: bonds (distance) C4'-P energy: -43.228 bonds (distance) P-C4' energy: -35.922 flat angles C4'-P-C4' energy: -44.621 flat angles P-C4'-P energy: -31.287 tors. eta vs tors. theta energy: -62.134 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: 3, replica: 4 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -607.280254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.280254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.280254 (E_RNA) where: Base-Base interactions energy: -398.885 where: short stacking energy: -177.835 Base-Backbone interact. energy: -0.570 local terms energy: -207.825176 where: bonds (distance) C4'-P energy: -42.069 bonds (distance) P-C4' energy: -36.735 flat angles C4'-P-C4' energy: -42.052 flat angles P-C4'-P energy: -31.313 tors. eta vs tors. theta energy: -55.656 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: 8 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -558.438960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.438960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.438960 (E_RNA) where: Base-Base interactions energy: -377.226 where: short stacking energy: -191.993 Base-Backbone interact. energy: -0.334 local terms energy: -180.878376 where: bonds (distance) C4'-P energy: -38.016 bonds (distance) P-C4' energy: -35.101 flat angles C4'-P-C4' energy: -32.515 flat angles P-C4'-P energy: -25.998 tors. eta vs tors. theta energy: -49.248 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: 9 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -545.780814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.780814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.780814 (E_RNA) where: Base-Base interactions energy: -368.071 where: short stacking energy: -159.388 Base-Backbone interact. energy: 1.609 local terms energy: -179.319334 where: bonds (distance) C4'-P energy: -41.471 bonds (distance) P-C4' energy: -26.023 flat angles C4'-P-C4' energy: -48.250 flat angles P-C4'-P energy: -17.488 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: 6, replica: 3 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -442.944729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.944729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.944729 (E_RNA) where: Base-Base interactions energy: -283.334 where: short stacking energy: -144.646 Base-Backbone interact. energy: -1.084 local terms energy: -158.525890 where: bonds (distance) C4'-P energy: -32.654 bonds (distance) P-C4' energy: -37.528 flat angles C4'-P-C4' energy: -29.074 flat angles P-C4'-P energy: -19.531 tors. eta vs tors. theta energy: -39.739 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: 10 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -460.037175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.037175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.037175 (E_RNA) where: Base-Base interactions energy: -290.312 where: short stacking energy: -133.765 Base-Backbone interact. energy: 0.606 local terms energy: -170.331762 where: bonds (distance) C4'-P energy: -40.116 bonds (distance) P-C4' energy: -33.596 flat angles C4'-P-C4' energy: -38.299 flat angles P-C4'-P energy: -17.603 tors. eta vs tors. theta energy: -40.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -270.876703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.876703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.876703 (E_RNA) where: Base-Base interactions energy: -142.446 where: short stacking energy: -88.291 Base-Backbone interact. energy: -0.514 local terms energy: -127.916730 where: bonds (distance) C4'-P energy: -35.775 bonds (distance) P-C4' energy: -37.699 flat angles C4'-P-C4' energy: -30.518 flat angles P-C4'-P energy: -22.783 tors. eta vs tors. theta energy: -1.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -184.254137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.254137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.254137 (E_RNA) where: Base-Base interactions energy: -61.276 where: short stacking energy: -54.747 Base-Backbone interact. energy: -0.531 local terms energy: -122.446576 where: bonds (distance) C4'-P energy: -43.535 bonds (distance) P-C4' energy: -29.860 flat angles C4'-P-C4' energy: -15.535 flat angles P-C4'-P energy: -21.762 tors. eta vs tors. theta energy: -11.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -182.385464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.385464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.385464 (E_RNA) where: Base-Base interactions energy: -76.448 where: short stacking energy: -54.125 Base-Backbone interact. energy: -3.020 local terms energy: -102.917652 where: bonds (distance) C4'-P energy: -33.060 bonds (distance) P-C4' energy: -35.781 flat angles C4'-P-C4' energy: -13.482 flat angles P-C4'-P energy: -20.138 tors. eta vs tors. theta energy: -0.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -713.963158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.963158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.963158 (E_RNA) where: Base-Base interactions energy: -485.397 where: short stacking energy: -202.895 Base-Backbone interact. energy: 0.552 local terms energy: -229.118496 where: bonds (distance) C4'-P energy: -46.136 bonds (distance) P-C4' energy: -42.900 flat angles C4'-P-C4' energy: -53.078 flat angles P-C4'-P energy: -28.952 tors. eta vs tors. theta energy: -58.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -688.129393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.129393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.129393 (E_RNA) where: Base-Base interactions energy: -457.593 where: short stacking energy: -204.467 Base-Backbone interact. energy: -0.155 local terms energy: -230.381459 where: bonds (distance) C4'-P energy: -40.049 bonds (distance) P-C4' energy: -44.443 flat angles C4'-P-C4' energy: -49.031 flat angles P-C4'-P energy: -35.576 tors. eta vs tors. theta energy: -61.282 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: 3, replica: 4 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -611.242478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.242478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.242478 (E_RNA) where: Base-Base interactions energy: -407.790 where: short stacking energy: -182.679 Base-Backbone interact. energy: -0.119 local terms energy: -203.333592 where: bonds (distance) C4'-P energy: -38.198 bonds (distance) P-C4' energy: -38.521 flat angles C4'-P-C4' energy: -46.011 flat angles P-C4'-P energy: -23.759 tors. eta vs tors. theta energy: -56.845 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: 8 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -556.552887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.552887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.552887 (E_RNA) where: Base-Base interactions energy: -348.860 where: short stacking energy: -169.822 Base-Backbone interact. energy: -0.766 local terms energy: -206.926115 where: bonds (distance) C4'-P energy: -46.702 bonds (distance) P-C4' energy: -37.689 flat angles C4'-P-C4' energy: -39.108 flat angles P-C4'-P energy: -31.597 tors. eta vs tors. theta energy: -51.830 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: 9 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -565.582065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.582065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.582065 (E_RNA) where: Base-Base interactions energy: -395.245 where: short stacking energy: -167.294 Base-Backbone interact. energy: -0.326 local terms energy: -170.011371 where: bonds (distance) C4'-P energy: -30.623 bonds (distance) P-C4' energy: -28.199 flat angles C4'-P-C4' energy: -41.647 flat angles P-C4'-P energy: -30.405 tors. eta vs tors. theta energy: -39.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -471.016173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.016173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.016173 (E_RNA) where: Base-Base interactions energy: -309.479 where: short stacking energy: -139.913 Base-Backbone interact. energy: 0.763 local terms energy: -162.299851 where: bonds (distance) C4'-P energy: -34.398 bonds (distance) P-C4' energy: -36.246 flat angles C4'-P-C4' energy: -31.875 flat angles P-C4'-P energy: -25.289 tors. eta vs tors. theta energy: -34.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -414.745041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.745041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.745041 (E_RNA) where: Base-Base interactions energy: -254.864 where: short stacking energy: -136.147 Base-Backbone interact. energy: -0.409 local terms energy: -159.472528 where: bonds (distance) C4'-P energy: -33.590 bonds (distance) P-C4' energy: -41.287 flat angles C4'-P-C4' energy: -37.453 flat angles P-C4'-P energy: -16.860 tors. eta vs tors. theta energy: -30.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -259.499546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.499546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.499546 (E_RNA) where: Base-Base interactions energy: -126.698 where: short stacking energy: -93.831 Base-Backbone interact. energy: -1.266 local terms energy: -131.535653 where: bonds (distance) C4'-P energy: -27.882 bonds (distance) P-C4' energy: -42.881 flat angles C4'-P-C4' energy: -41.324 flat angles P-C4'-P energy: -16.841 tors. eta vs tors. theta energy: -2.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -205.127988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.127988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.127988 (E_RNA) where: Base-Base interactions energy: -87.657 where: short stacking energy: -64.822 Base-Backbone interact. energy: -1.513 local terms energy: -115.957324 where: bonds (distance) C4'-P energy: -34.749 bonds (distance) P-C4' energy: -28.957 flat angles C4'-P-C4' energy: -30.035 flat angles P-C4'-P energy: -13.887 tors. eta vs tors. theta energy: -8.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -202.250891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.250891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.250891 (E_RNA) where: Base-Base interactions energy: -79.750 where: short stacking energy: -48.337 Base-Backbone interact. energy: -1.066 local terms energy: -121.435775 where: bonds (distance) C4'-P energy: -38.304 bonds (distance) P-C4' energy: -40.614 flat angles C4'-P-C4' energy: -23.660 flat angles P-C4'-P energy: -17.744 tors. eta vs tors. theta energy: -1.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -718.316341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.316341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.316341 (E_RNA) where: Base-Base interactions energy: -495.401 where: short stacking energy: -210.278 Base-Backbone interact. energy: -0.517 local terms energy: -222.398405 where: bonds (distance) C4'-P energy: -43.682 bonds (distance) P-C4' energy: -43.417 flat angles C4'-P-C4' energy: -42.780 flat angles P-C4'-P energy: -30.873 tors. eta vs tors. theta energy: -61.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -681.344566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.344566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.344566 (E_RNA) where: Base-Base interactions energy: -467.048 where: short stacking energy: -201.884 Base-Backbone interact. energy: -0.579 local terms energy: -213.717010 where: bonds (distance) C4'-P energy: -38.677 bonds (distance) P-C4' energy: -44.599 flat angles C4'-P-C4' energy: -44.707 flat angles P-C4'-P energy: -29.619 tors. eta vs tors. theta energy: -56.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -619.553851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.553851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.553851 (E_RNA) where: Base-Base interactions energy: -424.583 where: short stacking energy: -209.261 Base-Backbone interact. energy: -0.066 local terms energy: -194.904587 where: bonds (distance) C4'-P energy: -34.482 bonds (distance) P-C4' energy: -39.172 flat angles C4'-P-C4' energy: -33.406 flat angles P-C4'-P energy: -27.404 tors. eta vs tors. theta energy: -60.442 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: 8 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -575.564467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.564467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.564467 (E_RNA) where: Base-Base interactions energy: -375.046 where: short stacking energy: -166.269 Base-Backbone interact. energy: -0.787 local terms energy: -199.731530 where: bonds (distance) C4'-P energy: -44.062 bonds (distance) P-C4' energy: -30.572 flat angles C4'-P-C4' energy: -41.137 flat angles P-C4'-P energy: -30.663 tors. eta vs tors. theta energy: -53.297 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: 9 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -553.027729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.027729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.027729 (E_RNA) where: Base-Base interactions energy: -357.002 where: short stacking energy: -153.546 Base-Backbone interact. energy: 0.307 local terms energy: -196.332778 where: bonds (distance) C4'-P energy: -38.688 bonds (distance) P-C4' energy: -36.743 flat angles C4'-P-C4' energy: -44.216 flat angles P-C4'-P energy: -32.322 tors. eta vs tors. theta energy: -44.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -484.423221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.423221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.423221 (E_RNA) where: Base-Base interactions energy: -314.594 where: short stacking energy: -157.380 Base-Backbone interact. energy: -0.303 local terms energy: -169.526850 where: bonds (distance) C4'-P energy: -26.655 bonds (distance) P-C4' energy: -33.876 flat angles C4'-P-C4' energy: -41.075 flat angles P-C4'-P energy: -25.208 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: 7, replica: 3 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -419.899780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.899780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.899780 (E_RNA) where: Base-Base interactions energy: -245.881 where: short stacking energy: -118.821 Base-Backbone interact. energy: -1.070 local terms energy: -172.948469 where: bonds (distance) C4'-P energy: -34.064 bonds (distance) P-C4' energy: -42.067 flat angles C4'-P-C4' energy: -31.868 flat angles P-C4'-P energy: -28.855 tors. eta vs tors. theta energy: -36.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -279.908179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.908179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.908179 (E_RNA) where: Base-Base interactions energy: -153.858 where: short stacking energy: -80.656 Base-Backbone interact. energy: 0.284 local terms energy: -126.334245 where: bonds (distance) C4'-P energy: -34.294 bonds (distance) P-C4' energy: -37.585 flat angles C4'-P-C4' energy: -33.008 flat angles P-C4'-P energy: -16.205 tors. eta vs tors. theta energy: -5.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -187.890877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.890877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.890877 (E_RNA) where: Base-Base interactions energy: -83.486 where: short stacking energy: -70.711 Base-Backbone interact. energy: -0.524 local terms energy: -103.880823 where: bonds (distance) C4'-P energy: -31.650 bonds (distance) P-C4' energy: -29.949 flat angles C4'-P-C4' energy: -32.848 flat angles P-C4'-P energy: -12.798 tors. eta vs tors. theta energy: 3.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -171.201329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.201329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.201329 (E_RNA) where: Base-Base interactions energy: -52.966 where: short stacking energy: -44.081 Base-Backbone interact. energy: 3.067 local terms energy: -121.302323 where: bonds (distance) C4'-P energy: -30.386 bonds (distance) P-C4' energy: -36.938 flat angles C4'-P-C4' energy: -40.879 flat angles P-C4'-P energy: -16.551 tors. eta vs tors. theta energy: 3.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -725.590948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.590948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.590948 (E_RNA) where: Base-Base interactions energy: -487.811 where: short stacking energy: -208.961 Base-Backbone interact. energy: -0.518 local terms energy: -237.261800 where: bonds (distance) C4'-P energy: -42.953 bonds (distance) P-C4' energy: -45.684 flat angles C4'-P-C4' energy: -48.535 flat angles P-C4'-P energy: -33.437 tors. eta vs tors. theta energy: -66.653 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: 1 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -696.520163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.520163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.520163 (E_RNA) where: Base-Base interactions energy: -482.887 where: short stacking energy: -206.685 Base-Backbone interact. energy: -0.450 local terms energy: -213.183090 where: bonds (distance) C4'-P energy: -40.995 bonds (distance) P-C4' energy: -35.545 flat angles C4'-P-C4' energy: -42.739 flat angles P-C4'-P energy: -29.946 tors. eta vs tors. theta energy: -63.959 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: 4 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -621.269441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.269441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.269441 (E_RNA) where: Base-Base interactions energy: -414.702 where: short stacking energy: -188.094 Base-Backbone interact. energy: 0.262 local terms energy: -206.829035 where: bonds (distance) C4'-P energy: -38.729 bonds (distance) P-C4' energy: -33.365 flat angles C4'-P-C4' energy: -42.259 flat angles P-C4'-P energy: -27.981 tors. eta vs tors. theta energy: -64.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -557.958780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.958780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.958780 (E_RNA) where: Base-Base interactions energy: -364.828 where: short stacking energy: -165.878 Base-Backbone interact. energy: -1.096 local terms energy: -192.034471 where: bonds (distance) C4'-P energy: -40.785 bonds (distance) P-C4' energy: -34.876 flat angles C4'-P-C4' energy: -37.368 flat angles P-C4'-P energy: -30.464 tors. eta vs tors. theta energy: -48.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -526.876410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.876410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.876410 (E_RNA) where: Base-Base interactions energy: -352.034 where: short stacking energy: -156.291 Base-Backbone interact. energy: -0.083 local terms energy: -174.759306 where: bonds (distance) C4'-P energy: -27.260 bonds (distance) P-C4' energy: -35.370 flat angles C4'-P-C4' energy: -36.095 flat angles P-C4'-P energy: -25.970 tors. eta vs tors. theta energy: -50.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -466.467667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.467667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.467667 (E_RNA) where: Base-Base interactions energy: -296.680 where: short stacking energy: -128.666 Base-Backbone interact. energy: 0.784 local terms energy: -170.571260 where: bonds (distance) C4'-P energy: -32.504 bonds (distance) P-C4' energy: -44.552 flat angles C4'-P-C4' energy: -37.157 flat angles P-C4'-P energy: -21.015 tors. eta vs tors. theta energy: -35.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -461.206746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.206746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.206746 (E_RNA) where: Base-Base interactions energy: -271.557 where: short stacking energy: -128.341 Base-Backbone interact. energy: -1.044 local terms energy: -188.605244 where: bonds (distance) C4'-P energy: -43.780 bonds (distance) P-C4' energy: -35.774 flat angles C4'-P-C4' energy: -45.870 flat angles P-C4'-P energy: -28.547 tors. eta vs tors. theta energy: -34.634 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: 7 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -316.819210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.819210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.819210 (E_RNA) where: Base-Base interactions energy: -175.155 where: short stacking energy: -90.043 Base-Backbone interact. energy: 0.998 local terms energy: -142.662147 where: bonds (distance) C4'-P energy: -30.638 bonds (distance) P-C4' energy: -29.574 flat angles C4'-P-C4' energy: -39.765 flat angles P-C4'-P energy: -21.187 tors. eta vs tors. theta energy: -21.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -192.575121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.575121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.575121 (E_RNA) where: Base-Base interactions energy: -73.600 where: short stacking energy: -55.847 Base-Backbone interact. energy: -0.899 local terms energy: -118.075777 where: bonds (distance) C4'-P energy: -30.581 bonds (distance) P-C4' energy: -40.064 flat angles C4'-P-C4' energy: -23.598 flat angles P-C4'-P energy: -22.850 tors. eta vs tors. theta energy: -0.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -186.468575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.468575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.468575 (E_RNA) where: Base-Base interactions energy: -54.108 where: short stacking energy: -48.363 Base-Backbone interact. energy: -0.100 local terms energy: -132.260683 where: bonds (distance) C4'-P energy: -37.696 bonds (distance) P-C4' energy: -40.616 flat angles C4'-P-C4' energy: -36.349 flat angles P-C4'-P energy: -21.380 tors. eta vs tors. theta energy: 3.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -735.414923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.414923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.414923 (E_RNA) where: Base-Base interactions energy: -489.132 where: short stacking energy: -203.016 Base-Backbone interact. energy: -1.327 local terms energy: -244.956252 where: bonds (distance) C4'-P energy: -44.174 bonds (distance) P-C4' energy: -41.262 flat angles C4'-P-C4' energy: -48.659 flat angles P-C4'-P energy: -38.289 tors. eta vs tors. theta energy: -72.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -680.481499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.481499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.481499 (E_RNA) where: Base-Base interactions energy: -453.223 where: short stacking energy: -194.982 Base-Backbone interact. energy: -0.533 local terms energy: -226.726109 where: bonds (distance) C4'-P energy: -44.158 bonds (distance) P-C4' energy: -42.283 flat angles C4'-P-C4' energy: -49.178 flat angles P-C4'-P energy: -30.921 tors. eta vs tors. theta energy: -60.186 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: 4 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -623.416257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.416257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.416257 (E_RNA) where: Base-Base interactions energy: -421.290 where: short stacking energy: -185.748 Base-Backbone interact. energy: 0.907 local terms energy: -203.032551 where: bonds (distance) C4'-P energy: -40.138 bonds (distance) P-C4' energy: -27.934 flat angles C4'-P-C4' energy: -43.492 flat angles P-C4'-P energy: -33.356 tors. eta vs tors. theta energy: -58.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -559.346009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.346009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.346009 (E_RNA) where: Base-Base interactions energy: -381.378 where: short stacking energy: -167.106 Base-Backbone interact. energy: -0.314 local terms energy: -177.653289 where: bonds (distance) C4'-P energy: -29.515 bonds (distance) P-C4' energy: -36.686 flat angles C4'-P-C4' energy: -38.961 flat angles P-C4'-P energy: -26.997 tors. eta vs tors. theta energy: -45.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -554.556401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.556401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.556401 (E_RNA) where: Base-Base interactions energy: -366.616 where: short stacking energy: -165.901 Base-Backbone interact. energy: -0.272 local terms energy: -187.668024 where: bonds (distance) C4'-P energy: -31.556 bonds (distance) P-C4' energy: -42.365 flat angles C4'-P-C4' energy: -38.461 flat angles P-C4'-P energy: -22.565 tors. eta vs tors. theta energy: -52.720 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: 6, replica: 3 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -473.404569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.404569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.404569 (E_RNA) where: Base-Base interactions energy: -299.698 where: short stacking energy: -143.344 Base-Backbone interact. energy: -0.357 local terms energy: -173.348997 where: bonds (distance) C4'-P energy: -36.411 bonds (distance) P-C4' energy: -23.825 flat angles C4'-P-C4' energy: -43.795 flat angles P-C4'-P energy: -29.226 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: 7, replica: 10 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -400.048402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.048402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.048402 (E_RNA) where: Base-Base interactions energy: -230.869 where: short stacking energy: -106.636 Base-Backbone interact. energy: -0.648 local terms energy: -168.531136 where: bonds (distance) C4'-P energy: -40.010 bonds (distance) P-C4' energy: -37.960 flat angles C4'-P-C4' energy: -33.965 flat angles P-C4'-P energy: -27.920 tors. eta vs tors. theta energy: -28.677 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: 7 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -314.738475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.738475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.738475 (E_RNA) where: Base-Base interactions energy: -172.816 where: short stacking energy: -91.911 Base-Backbone interact. energy: 2.400 local terms energy: -144.321584 where: bonds (distance) C4'-P energy: -30.485 bonds (distance) P-C4' energy: -43.458 flat angles C4'-P-C4' energy: -30.943 flat angles P-C4'-P energy: -16.140 tors. eta vs tors. theta energy: -23.296 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: 2 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -169.664465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.664465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.664465 (E_RNA) where: Base-Base interactions energy: -38.741 where: short stacking energy: -33.910 Base-Backbone interact. energy: -1.247 local terms energy: -129.676683 where: bonds (distance) C4'-P energy: -39.695 bonds (distance) P-C4' energy: -32.159 flat angles C4'-P-C4' energy: -31.438 flat angles P-C4'-P energy: -22.368 tors. eta vs tors. theta energy: -4.016 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: 6 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -180.882608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.882608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.882608 (E_RNA) where: Base-Base interactions energy: -70.419 where: short stacking energy: -48.593 Base-Backbone interact. energy: 0.163 local terms energy: -110.626189 where: bonds (distance) C4'-P energy: -39.129 bonds (distance) P-C4' energy: -37.423 flat angles C4'-P-C4' energy: -24.477 flat angles P-C4'-P energy: -17.514 tors. eta vs tors. theta energy: 7.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -735.888421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.888421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.888421 (E_RNA) where: Base-Base interactions energy: -502.581 where: short stacking energy: -209.789 Base-Backbone interact. energy: -0.783 local terms energy: -232.524140 where: bonds (distance) C4'-P energy: -41.596 bonds (distance) P-C4' energy: -47.014 flat angles C4'-P-C4' energy: -46.937 flat angles P-C4'-P energy: -31.354 tors. eta vs tors. theta energy: -65.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -670.682980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.682980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.682980 (E_RNA) where: Base-Base interactions energy: -454.176 where: short stacking energy: -199.270 Base-Backbone interact. energy: -0.149 local terms energy: -216.357533 where: bonds (distance) C4'-P energy: -42.700 bonds (distance) P-C4' energy: -38.096 flat angles C4'-P-C4' energy: -47.019 flat angles P-C4'-P energy: -30.152 tors. eta vs tors. theta energy: -58.390 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: 3, replica: 4 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -622.389766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.389766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.389766 (E_RNA) where: Base-Base interactions energy: -411.952 where: short stacking energy: -194.859 Base-Backbone interact. energy: -0.023 local terms energy: -210.414348 where: bonds (distance) C4'-P energy: -31.512 bonds (distance) P-C4' energy: -34.940 flat angles C4'-P-C4' energy: -45.998 flat angles P-C4'-P energy: -32.807 tors. eta vs tors. theta energy: -65.156 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: 4, replica: 9 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -578.317301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.317301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.317301 (E_RNA) where: Base-Base interactions energy: -372.599 where: short stacking energy: -167.285 Base-Backbone interact. energy: -0.983 local terms energy: -204.736160 where: bonds (distance) C4'-P energy: -37.745 bonds (distance) P-C4' energy: -34.556 flat angles C4'-P-C4' energy: -47.831 flat angles P-C4'-P energy: -30.753 tors. eta vs tors. theta energy: -53.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -531.683434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.683434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.683434 (E_RNA) where: Base-Base interactions energy: -351.770 where: short stacking energy: -153.914 Base-Backbone interact. energy: -0.621 local terms energy: -179.292654 where: bonds (distance) C4'-P energy: -30.100 bonds (distance) P-C4' energy: -39.836 flat angles C4'-P-C4' energy: -39.810 flat angles P-C4'-P energy: -20.603 tors. eta vs tors. theta energy: -48.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -485.055122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.055122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.055122 (E_RNA) where: Base-Base interactions energy: -302.754 where: short stacking energy: -147.097 Base-Backbone interact. energy: -0.448 local terms energy: -181.853887 where: bonds (distance) C4'-P energy: -36.274 bonds (distance) P-C4' energy: -43.511 flat angles C4'-P-C4' energy: -38.613 flat angles P-C4'-P energy: -25.829 tors. eta vs tors. theta energy: -37.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -454.670432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.670432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.670432 (E_RNA) where: Base-Base interactions energy: -286.294 where: short stacking energy: -139.832 Base-Backbone interact. energy: -0.666 local terms energy: -167.710710 where: bonds (distance) C4'-P energy: -37.804 bonds (distance) P-C4' energy: -42.306 flat angles C4'-P-C4' energy: -35.126 flat angles P-C4'-P energy: -22.156 tors. eta vs tors. theta energy: -30.318 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: 7 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -313.992001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.992001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.992001 (E_RNA) where: Base-Base interactions energy: -173.865 where: short stacking energy: -86.846 Base-Backbone interact. energy: -1.119 local terms energy: -139.007967 where: bonds (distance) C4'-P energy: -37.868 bonds (distance) P-C4' energy: -33.427 flat angles C4'-P-C4' energy: -29.979 flat angles P-C4'-P energy: -25.552 tors. eta vs tors. theta energy: -12.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -202.153869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.153869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.153869 (E_RNA) where: Base-Base interactions energy: -86.508 where: short stacking energy: -59.757 Base-Backbone interact. energy: -0.665 local terms energy: -114.980853 where: bonds (distance) C4'-P energy: -35.635 bonds (distance) P-C4' energy: -36.254 flat angles C4'-P-C4' energy: -29.954 flat angles P-C4'-P energy: -14.983 tors. eta vs tors. theta energy: 1.845 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: 10, replica: 6 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -184.343893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.343893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.343893 (E_RNA) where: Base-Base interactions energy: -66.298 where: short stacking energy: -61.811 Base-Backbone interact. energy: -0.001 local terms energy: -118.044232 where: bonds (distance) C4'-P energy: -35.883 bonds (distance) P-C4' energy: -34.642 flat angles C4'-P-C4' energy: -26.992 flat angles P-C4'-P energy: -19.727 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: 5 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -727.776830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.776830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.776830 (E_RNA) where: Base-Base interactions energy: -491.168 where: short stacking energy: -203.505 Base-Backbone interact. energy: -1.079 local terms energy: -235.529901 where: bonds (distance) C4'-P energy: -42.213 bonds (distance) P-C4' energy: -49.541 flat angles C4'-P-C4' energy: -42.394 flat angles P-C4'-P energy: -31.767 tors. eta vs tors. theta energy: -69.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -685.481363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.481363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.481363 (E_RNA) where: Base-Base interactions energy: -472.466 where: short stacking energy: -208.182 Base-Backbone interact. energy: 0.468 local terms energy: -213.484259 where: bonds (distance) C4'-P energy: -40.318 bonds (distance) P-C4' energy: -42.350 flat angles C4'-P-C4' energy: -38.296 flat angles P-C4'-P energy: -27.900 tors. eta vs tors. theta energy: -64.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -633.471012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.471012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.471012 (E_RNA) where: Base-Base interactions energy: -419.408 where: short stacking energy: -194.786 Base-Backbone interact. energy: -1.380 local terms energy: -212.683114 where: bonds (distance) C4'-P energy: -42.708 bonds (distance) P-C4' energy: -29.537 flat angles C4'-P-C4' energy: -46.870 flat angles P-C4'-P energy: -27.135 tors. eta vs tors. theta energy: -66.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -584.795557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.795557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.795557 (E_RNA) where: Base-Base interactions energy: -388.343 where: short stacking energy: -163.353 Base-Backbone interact. energy: -1.005 local terms energy: -195.447019 where: bonds (distance) C4'-P energy: -41.220 bonds (distance) P-C4' energy: -38.104 flat angles C4'-P-C4' energy: -36.375 flat angles P-C4'-P energy: -31.474 tors. eta vs tors. theta energy: -48.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -518.561432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.561432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.561432 (E_RNA) where: Base-Base interactions energy: -332.638 where: short stacking energy: -162.353 Base-Backbone interact. energy: 0.175 local terms energy: -186.098859 where: bonds (distance) C4'-P energy: -34.167 bonds (distance) P-C4' energy: -40.707 flat angles C4'-P-C4' energy: -38.817 flat angles P-C4'-P energy: -24.419 tors. eta vs tors. theta energy: -47.988 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: 3 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -474.939999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.939999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.939999 (E_RNA) where: Base-Base interactions energy: -315.461 where: short stacking energy: -160.882 Base-Backbone interact. energy: -2.212 local terms energy: -157.267795 where: bonds (distance) C4'-P energy: -23.983 bonds (distance) P-C4' energy: -33.018 flat angles C4'-P-C4' energy: -33.920 flat angles P-C4'-P energy: -27.266 tors. eta vs tors. theta energy: -39.080 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: 7, replica: 10 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -463.678375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.678375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.678375 (E_RNA) where: Base-Base interactions energy: -282.688 where: short stacking energy: -132.308 Base-Backbone interact. energy: -0.190 local terms energy: -180.799530 where: bonds (distance) C4'-P energy: -43.542 bonds (distance) P-C4' energy: -44.860 flat angles C4'-P-C4' energy: -40.336 flat angles P-C4'-P energy: -22.715 tors. eta vs tors. theta energy: -29.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -284.489718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.489718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.489718 (E_RNA) where: Base-Base interactions energy: -150.720 where: short stacking energy: -78.084 Base-Backbone interact. energy: 1.087 local terms energy: -134.857076 where: bonds (distance) C4'-P energy: -34.457 bonds (distance) P-C4' energy: -42.854 flat angles C4'-P-C4' energy: -27.726 flat angles P-C4'-P energy: -22.055 tors. eta vs tors. theta energy: -7.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -189.728522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.728522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.728522 (E_RNA) where: Base-Base interactions energy: -60.153 where: short stacking energy: -49.972 Base-Backbone interact. energy: -0.575 local terms energy: -129.001071 where: bonds (distance) C4'-P energy: -27.839 bonds (distance) P-C4' energy: -40.868 flat angles C4'-P-C4' energy: -31.429 flat angles P-C4'-P energy: -28.607 tors. eta vs tors. theta energy: -0.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -182.483189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.483189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.483189 (E_RNA) where: Base-Base interactions energy: -74.212 where: short stacking energy: -56.168 Base-Backbone interact. energy: 0.796 local terms energy: -109.067417 where: bonds (distance) C4'-P energy: -32.510 bonds (distance) P-C4' energy: -43.059 flat angles C4'-P-C4' energy: -20.840 flat angles P-C4'-P energy: -21.833 tors. eta vs tors. theta energy: 9.174 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: 129 Temperature: 0.900000 Total energy: -728.270948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.270948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.270948 (E_RNA) where: Base-Base interactions energy: -499.865 where: short stacking energy: -209.873 Base-Backbone interact. energy: -0.189 local terms energy: -228.217026 where: bonds (distance) C4'-P energy: -45.855 bonds (distance) P-C4' energy: -40.854 flat angles C4'-P-C4' energy: -43.198 flat angles P-C4'-P energy: -35.252 tors. eta vs tors. theta energy: -63.058 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: 1 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -696.097654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.097654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.097654 (E_RNA) where: Base-Base interactions energy: -486.120 where: short stacking energy: -208.059 Base-Backbone interact. energy: -0.102 local terms energy: -209.875080 where: bonds (distance) C4'-P energy: -35.053 bonds (distance) P-C4' energy: -38.519 flat angles C4'-P-C4' energy: -40.767 flat angles P-C4'-P energy: -31.255 tors. eta vs tors. theta energy: -64.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -642.838559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.838559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.838559 (E_RNA) where: Base-Base interactions energy: -424.159 where: short stacking energy: -194.337 Base-Backbone interact. energy: -0.244 local terms energy: -218.436348 where: bonds (distance) C4'-P energy: -43.049 bonds (distance) P-C4' energy: -42.051 flat angles C4'-P-C4' energy: -46.218 flat angles P-C4'-P energy: -26.515 tors. eta vs tors. theta energy: -60.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -575.325854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.325854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.325854 (E_RNA) where: Base-Base interactions energy: -373.915 where: short stacking energy: -172.114 Base-Backbone interact. energy: -0.300 local terms energy: -201.110978 where: bonds (distance) C4'-P energy: -35.664 bonds (distance) P-C4' energy: -44.366 flat angles C4'-P-C4' energy: -46.650 flat angles P-C4'-P energy: -31.025 tors. eta vs tors. theta energy: -43.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -504.469763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.469763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.469763 (E_RNA) where: Base-Base interactions energy: -314.622 where: short stacking energy: -150.072 Base-Backbone interact. energy: -0.215 local terms energy: -189.633067 where: bonds (distance) C4'-P energy: -34.298 bonds (distance) P-C4' energy: -34.160 flat angles C4'-P-C4' energy: -39.134 flat angles P-C4'-P energy: -33.074 tors. eta vs tors. theta energy: -48.966 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: 3 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -470.743695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.743695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.743695 (E_RNA) where: Base-Base interactions energy: -294.379 where: short stacking energy: -135.094 Base-Backbone interact. energy: -0.580 local terms energy: -175.784686 where: bonds (distance) C4'-P energy: -41.017 bonds (distance) P-C4' energy: -32.573 flat angles C4'-P-C4' energy: -40.884 flat angles P-C4'-P energy: -23.811 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: 7, replica: 10 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -416.182995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.182995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.182995 (E_RNA) where: Base-Base interactions energy: -271.817 where: short stacking energy: -124.036 Base-Backbone interact. energy: -0.270 local terms energy: -144.095755 where: bonds (distance) C4'-P energy: -32.388 bonds (distance) P-C4' energy: -26.952 flat angles C4'-P-C4' energy: -34.634 flat angles P-C4'-P energy: -25.909 tors. eta vs tors. theta energy: -24.212 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: 7 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -273.862234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.862234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.862234 (E_RNA) where: Base-Base interactions energy: -152.808 where: short stacking energy: -83.482 Base-Backbone interact. energy: 0.961 local terms energy: -122.014985 where: bonds (distance) C4'-P energy: -22.301 bonds (distance) P-C4' energy: -35.650 flat angles C4'-P-C4' energy: -30.677 flat angles P-C4'-P energy: -29.082 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: 9, replica: 2 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -199.001229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.001229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.001229 (E_RNA) where: Base-Base interactions energy: -76.156 where: short stacking energy: -65.408 Base-Backbone interact. energy: -1.065 local terms energy: -121.779506 where: bonds (distance) C4'-P energy: -33.264 bonds (distance) P-C4' energy: -45.180 flat angles C4'-P-C4' energy: -32.480 flat angles P-C4'-P energy: -15.236 tors. eta vs tors. theta energy: 4.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -211.872237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.872237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.872237 (E_RNA) where: Base-Base interactions energy: -84.039 where: short stacking energy: -40.199 Base-Backbone interact. energy: -0.539 local terms energy: -127.294166 where: bonds (distance) C4'-P energy: -39.503 bonds (distance) P-C4' energy: -38.042 flat angles C4'-P-C4' energy: -28.292 flat angles P-C4'-P energy: -16.013 tors. eta vs tors. theta energy: -5.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -743.820230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.820230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.820230 (E_RNA) where: Base-Base interactions energy: -512.863 where: short stacking energy: -216.709 Base-Backbone interact. energy: -1.199 local terms energy: -229.758593 where: bonds (distance) C4'-P energy: -46.265 bonds (distance) P-C4' energy: -41.288 flat angles C4'-P-C4' energy: -45.952 flat angles P-C4'-P energy: -30.573 tors. eta vs tors. theta energy: -65.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -699.157391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.157391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.157391 (E_RNA) where: Base-Base interactions energy: -473.318 where: short stacking energy: -208.812 Base-Backbone interact. energy: -0.151 local terms energy: -225.687718 where: bonds (distance) C4'-P energy: -42.963 bonds (distance) P-C4' energy: -41.439 flat angles C4'-P-C4' energy: -48.252 flat angles P-C4'-P energy: -34.208 tors. eta vs tors. theta energy: -58.826 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: 4 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -638.914414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.914414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.914414 (E_RNA) where: Base-Base interactions energy: -420.307 where: short stacking energy: -192.299 Base-Backbone interact. energy: -1.030 local terms energy: -217.577259 where: bonds (distance) C4'-P energy: -40.264 bonds (distance) P-C4' energy: -37.846 flat angles C4'-P-C4' energy: -45.337 flat angles P-C4'-P energy: -32.669 tors. eta vs tors. theta energy: -61.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -610.126403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.126403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.126403 (E_RNA) where: Base-Base interactions energy: -412.047 where: short stacking energy: -187.125 Base-Backbone interact. energy: -0.587 local terms energy: -197.492635 where: bonds (distance) C4'-P energy: -36.275 bonds (distance) P-C4' energy: -38.482 flat angles C4'-P-C4' energy: -40.547 flat angles P-C4'-P energy: -30.324 tors. eta vs tors. theta energy: -51.864 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: 130 Temperature: 1.100000 Total energy: -534.619922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.619922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.619922 (E_RNA) where: Base-Base interactions energy: -341.186 where: short stacking energy: -155.113 Base-Backbone interact. energy: -0.857 local terms energy: -192.576143 where: bonds (distance) C4'-P energy: -38.339 bonds (distance) P-C4' energy: -36.632 flat angles C4'-P-C4' energy: -32.970 flat angles P-C4'-P energy: -32.431 tors. eta vs tors. theta energy: -52.204 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: 130 Temperature: 1.150000 Total energy: -469.799920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.799920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.799920 (E_RNA) where: Base-Base interactions energy: -291.246 where: short stacking energy: -120.649 Base-Backbone interact. energy: -0.781 local terms energy: -177.773230 where: bonds (distance) C4'-P energy: -39.105 bonds (distance) P-C4' energy: -34.787 flat angles C4'-P-C4' energy: -45.533 flat angles P-C4'-P energy: -16.709 tors. eta vs tors. theta energy: -41.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -421.216257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.216257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.216257 (E_RNA) where: Base-Base interactions energy: -265.130 where: short stacking energy: -131.568 Base-Backbone interact. energy: -1.200 local terms energy: -154.886705 where: bonds (distance) C4'-P energy: -38.440 bonds (distance) P-C4' energy: -28.931 flat angles C4'-P-C4' energy: -30.287 flat angles P-C4'-P energy: -24.819 tors. eta vs tors. theta energy: -32.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -274.872790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.872790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.872790 (E_RNA) where: Base-Base interactions energy: -132.663 where: short stacking energy: -72.315 Base-Backbone interact. energy: -1.041 local terms energy: -141.168633 where: bonds (distance) C4'-P energy: -35.609 bonds (distance) P-C4' energy: -44.154 flat angles C4'-P-C4' energy: -32.148 flat angles P-C4'-P energy: -21.595 tors. eta vs tors. theta energy: -7.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -197.826799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.826799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.826799 (E_RNA) where: Base-Base interactions energy: -77.451 where: short stacking energy: -67.997 Base-Backbone interact. energy: 3.441 local terms energy: -123.816751 where: bonds (distance) C4'-P energy: -30.659 bonds (distance) P-C4' energy: -44.311 flat angles C4'-P-C4' energy: -30.399 flat angles P-C4'-P energy: -21.147 tors. eta vs tors. theta energy: 2.700 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: 6 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -179.112987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.112987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.112987 (E_RNA) where: Base-Base interactions energy: -68.188 where: short stacking energy: -52.314 Base-Backbone interact. energy: -0.267 local terms energy: -110.658176 where: bonds (distance) C4'-P energy: -32.348 bonds (distance) P-C4' energy: -38.689 flat angles C4'-P-C4' energy: -23.687 flat angles P-C4'-P energy: -21.489 tors. eta vs tors. theta energy: 5.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -741.089122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.089122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.089122 (E_RNA) where: Base-Base interactions energy: -510.513 where: short stacking energy: -214.495 Base-Backbone interact. energy: -0.455 local terms energy: -230.121102 where: bonds (distance) C4'-P energy: -44.058 bonds (distance) P-C4' energy: -36.197 flat angles C4'-P-C4' energy: -46.540 flat angles P-C4'-P energy: -35.474 tors. eta vs tors. theta energy: -67.852 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: 4 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -649.000644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.000644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.000644 (E_RNA) where: Base-Base interactions energy: -435.564 where: short stacking energy: -203.425 Base-Backbone interact. energy: -1.033 local terms energy: -212.403301 where: bonds (distance) C4'-P energy: -38.116 bonds (distance) P-C4' energy: -32.097 flat angles C4'-P-C4' energy: -50.222 flat angles P-C4'-P energy: -31.170 tors. eta vs tors. theta energy: -60.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -674.725673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.725673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.725673 (E_RNA) where: Base-Base interactions energy: -452.568 where: short stacking energy: -198.119 Base-Backbone interact. energy: -0.120 local terms energy: -222.037292 where: bonds (distance) C4'-P energy: -43.393 bonds (distance) P-C4' energy: -44.249 flat angles C4'-P-C4' energy: -48.465 flat angles P-C4'-P energy: -26.459 tors. eta vs tors. theta energy: -59.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -556.264747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.264747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.264747 (E_RNA) where: Base-Base interactions energy: -347.777 where: short stacking energy: -163.766 Base-Backbone interact. energy: -1.146 local terms energy: -207.341406 where: bonds (distance) C4'-P energy: -35.627 bonds (distance) P-C4' energy: -42.763 flat angles C4'-P-C4' energy: -47.162 flat angles P-C4'-P energy: -28.389 tors. eta vs tors. theta energy: -53.401 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: 5, replica: 9 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -577.809754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.809754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.809754 (E_RNA) where: Base-Base interactions energy: -373.363 where: short stacking energy: -173.823 Base-Backbone interact. energy: 0.722 local terms energy: -205.168255 where: bonds (distance) C4'-P energy: -40.341 bonds (distance) P-C4' energy: -37.586 flat angles C4'-P-C4' energy: -44.150 flat angles P-C4'-P energy: -34.176 tors. eta vs tors. theta energy: -48.915 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: 3 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -450.423725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.423725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.423725 (E_RNA) where: Base-Base interactions energy: -272.759 where: short stacking energy: -131.997 Base-Backbone interact. energy: -0.623 local terms energy: -177.041192 where: bonds (distance) C4'-P energy: -37.307 bonds (distance) P-C4' energy: -35.985 flat angles C4'-P-C4' energy: -40.366 flat angles P-C4'-P energy: -27.096 tors. eta vs tors. theta energy: -36.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -427.466198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.466198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.466198 (E_RNA) where: Base-Base interactions energy: -272.832 where: short stacking energy: -124.732 Base-Backbone interact. energy: 0.876 local terms energy: -155.509987 where: bonds (distance) C4'-P energy: -24.242 bonds (distance) P-C4' energy: -38.518 flat angles C4'-P-C4' energy: -39.386 flat angles P-C4'-P energy: -26.424 tors. eta vs tors. theta energy: -26.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -209.046352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.046352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.046352 (E_RNA) where: Base-Base interactions energy: -85.772 where: short stacking energy: -64.364 Base-Backbone interact. energy: -0.407 local terms energy: -122.866707 where: bonds (distance) C4'-P energy: -35.766 bonds (distance) P-C4' energy: -37.953 flat angles C4'-P-C4' energy: -19.497 flat angles P-C4'-P energy: -26.892 tors. eta vs tors. theta energy: -2.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -200.209242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.209242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.209242 (E_RNA) where: Base-Base interactions energy: -71.549 where: short stacking energy: -47.296 Base-Backbone interact. energy: -1.282 local terms energy: -127.377557 where: bonds (distance) C4'-P energy: -37.691 bonds (distance) P-C4' energy: -41.136 flat angles C4'-P-C4' energy: -21.754 flat angles P-C4'-P energy: -25.637 tors. eta vs tors. theta energy: -1.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -179.839367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.839367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.839367 (E_RNA) where: Base-Base interactions energy: -69.035 where: short stacking energy: -53.646 Base-Backbone interact. energy: -0.927 local terms energy: -109.877411 where: bonds (distance) C4'-P energy: -29.362 bonds (distance) P-C4' energy: -31.169 flat angles C4'-P-C4' energy: -25.372 flat angles P-C4'-P energy: -19.620 tors. eta vs tors. theta energy: -4.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -738.131100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.131100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.131100 (E_RNA) where: Base-Base interactions energy: -507.623 where: short stacking energy: -202.237 Base-Backbone interact. energy: -0.913 local terms energy: -229.594872 where: bonds (distance) C4'-P energy: -45.027 bonds (distance) P-C4' energy: -45.831 flat angles C4'-P-C4' energy: -46.516 flat angles P-C4'-P energy: -27.241 tors. eta vs tors. theta energy: -64.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -660.532677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.532677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.532677 (E_RNA) where: Base-Base interactions energy: -435.051 where: short stacking energy: -205.534 Base-Backbone interact. energy: -0.281 local terms energy: -225.200924 where: bonds (distance) C4'-P energy: -43.787 bonds (distance) P-C4' energy: -40.729 flat angles C4'-P-C4' energy: -50.887 flat angles P-C4'-P energy: -25.821 tors. eta vs tors. theta energy: -63.978 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: 3, replica: 1 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -670.179486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.179486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.179486 (E_RNA) where: Base-Base interactions energy: -446.943 where: short stacking energy: -195.415 Base-Backbone interact. energy: -1.178 local terms energy: -222.058583 where: bonds (distance) C4'-P energy: -36.951 bonds (distance) P-C4' energy: -43.460 flat angles C4'-P-C4' energy: -46.307 flat angles P-C4'-P energy: -33.034 tors. eta vs tors. theta energy: -62.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -575.503101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.503101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.503101 (E_RNA) where: Base-Base interactions energy: -386.899 where: short stacking energy: -166.264 Base-Backbone interact. energy: -1.899 local terms energy: -186.705361 where: bonds (distance) C4'-P energy: -31.189 bonds (distance) P-C4' energy: -35.646 flat angles C4'-P-C4' energy: -38.257 flat angles P-C4'-P energy: -32.567 tors. eta vs tors. theta energy: -49.046 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: 9 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -580.669254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.669254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.669254 (E_RNA) where: Base-Base interactions energy: -381.709 where: short stacking energy: -167.457 Base-Backbone interact. energy: 0.263 local terms energy: -199.223326 where: bonds (distance) C4'-P energy: -33.424 bonds (distance) P-C4' energy: -41.945 flat angles C4'-P-C4' energy: -43.527 flat angles P-C4'-P energy: -32.272 tors. eta vs tors. theta energy: -48.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -470.686889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.686889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.686889 (E_RNA) where: Base-Base interactions energy: -295.291 where: short stacking energy: -143.083 Base-Backbone interact. energy: -0.615 local terms energy: -174.780704 where: bonds (distance) C4'-P energy: -37.277 bonds (distance) P-C4' energy: -45.690 flat angles C4'-P-C4' energy: -34.405 flat angles P-C4'-P energy: -24.083 tors. eta vs tors. theta energy: -33.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -424.384665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.384665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.384665 (E_RNA) where: Base-Base interactions energy: -251.022 where: short stacking energy: -114.970 Base-Backbone interact. energy: -0.219 local terms energy: -173.143528 where: bonds (distance) C4'-P energy: -35.896 bonds (distance) P-C4' energy: -42.578 flat angles C4'-P-C4' energy: -36.706 flat angles P-C4'-P energy: -25.630 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: 8, replica: 2 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -213.704119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.704119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.704119 (E_RNA) where: Base-Base interactions energy: -79.480 where: short stacking energy: -76.243 Base-Backbone interact. energy: -1.111 local terms energy: -133.112626 where: bonds (distance) C4'-P energy: -30.795 bonds (distance) P-C4' energy: -31.097 flat angles C4'-P-C4' energy: -33.665 flat angles P-C4'-P energy: -27.254 tors. eta vs tors. theta energy: -10.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -199.955700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.955700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.955700 (E_RNA) where: Base-Base interactions energy: -78.835 where: short stacking energy: -66.566 Base-Backbone interact. energy: 1.475 local terms energy: -122.595196 where: bonds (distance) C4'-P energy: -38.806 bonds (distance) P-C4' energy: -37.331 flat angles C4'-P-C4' energy: -24.198 flat angles P-C4'-P energy: -17.182 tors. eta vs tors. theta energy: -5.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -174.197191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.197191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.197191 (E_RNA) where: Base-Base interactions energy: -58.791 where: short stacking energy: -50.747 Base-Backbone interact. energy: -0.988 local terms energy: -114.418144 where: bonds (distance) C4'-P energy: -21.710 bonds (distance) P-C4' energy: -42.289 flat angles C4'-P-C4' energy: -33.121 flat angles P-C4'-P energy: -16.352 tors. eta vs tors. theta energy: -0.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -744.492009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.492009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.492009 (E_RNA) where: Base-Base interactions energy: -517.132 where: short stacking energy: -213.459 Base-Backbone interact. energy: 1.784 local terms energy: -229.144791 where: bonds (distance) C4'-P energy: -39.118 bonds (distance) P-C4' energy: -41.307 flat angles C4'-P-C4' energy: -48.951 flat angles P-C4'-P energy: -34.051 tors. eta vs tors. theta energy: -65.717 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: 1 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -692.891301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.891301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.891301 (E_RNA) where: Base-Base interactions energy: -464.429 where: short stacking energy: -195.471 Base-Backbone interact. energy: -0.122 local terms energy: -228.340192 where: bonds (distance) C4'-P energy: -48.980 bonds (distance) P-C4' energy: -42.611 flat angles C4'-P-C4' energy: -48.986 flat angles P-C4'-P energy: -27.266 tors. eta vs tors. theta energy: -60.496 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: 4 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -623.392305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.392305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.392305 (E_RNA) where: Base-Base interactions energy: -412.150 where: short stacking energy: -193.636 Base-Backbone interact. energy: -0.306 local terms energy: -210.935786 where: bonds (distance) C4'-P energy: -34.952 bonds (distance) P-C4' energy: -38.264 flat angles C4'-P-C4' energy: -46.430 flat angles P-C4'-P energy: -28.291 tors. eta vs tors. theta energy: -62.999 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: 4, replica: 8 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -572.248767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.248767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.248767 (E_RNA) where: Base-Base interactions energy: -373.967 where: short stacking energy: -163.394 Base-Backbone interact. energy: 4.863 local terms energy: -203.145142 where: bonds (distance) C4'-P energy: -35.723 bonds (distance) P-C4' energy: -46.660 flat angles C4'-P-C4' energy: -42.195 flat angles P-C4'-P energy: -28.390 tors. eta vs tors. theta energy: -50.177 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: 9 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -583.992488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.992488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.992488 (E_RNA) where: Base-Base interactions energy: -383.177 where: short stacking energy: -163.576 Base-Backbone interact. energy: -0.490 local terms energy: -200.326152 where: bonds (distance) C4'-P energy: -27.798 bonds (distance) P-C4' energy: -47.736 flat angles C4'-P-C4' energy: -46.073 flat angles P-C4'-P energy: -32.310 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: 6, replica: 3 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -472.709910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.709910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.709910 (E_RNA) where: Base-Base interactions energy: -304.869 where: short stacking energy: -151.120 Base-Backbone interact. energy: -0.278 local terms energy: -167.563739 where: bonds (distance) C4'-P energy: -24.985 bonds (distance) P-C4' energy: -35.520 flat angles C4'-P-C4' energy: -42.678 flat angles P-C4'-P energy: -22.155 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: 7, replica: 10 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -420.494362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.494362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.494362 (E_RNA) where: Base-Base interactions energy: -259.984 where: short stacking energy: -133.192 Base-Backbone interact. energy: 0.606 local terms energy: -161.115953 where: bonds (distance) C4'-P energy: -35.447 bonds (distance) P-C4' energy: -26.646 flat angles C4'-P-C4' energy: -36.018 flat angles P-C4'-P energy: -22.601 tors. eta vs tors. theta energy: -40.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -207.741528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.741528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.741528 (E_RNA) where: Base-Base interactions energy: -76.347 where: short stacking energy: -66.607 Base-Backbone interact. energy: -0.793 local terms energy: -130.601357 where: bonds (distance) C4'-P energy: -34.686 bonds (distance) P-C4' energy: -34.437 flat angles C4'-P-C4' energy: -35.616 flat angles P-C4'-P energy: -22.202 tors. eta vs tors. theta energy: -3.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -198.845746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.845746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.845746 (E_RNA) where: Base-Base interactions energy: -84.892 where: short stacking energy: -51.101 Base-Backbone interact. energy: -0.394 local terms energy: -113.559713 where: bonds (distance) C4'-P energy: -38.533 bonds (distance) P-C4' energy: -41.529 flat angles C4'-P-C4' energy: -32.257 flat angles P-C4'-P energy: -10.382 tors. eta vs tors. theta energy: 9.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -177.623333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.623333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.623333 (E_RNA) where: Base-Base interactions energy: -55.847 where: short stacking energy: -46.682 Base-Backbone interact. energy: -0.202 local terms energy: -121.574198 where: bonds (distance) C4'-P energy: -35.926 bonds (distance) P-C4' energy: -36.494 flat angles C4'-P-C4' energy: -32.537 flat angles P-C4'-P energy: -23.198 tors. eta vs tors. theta energy: 6.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -706.762091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.762091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.762091 (E_RNA) where: Base-Base interactions energy: -477.402 where: short stacking energy: -219.374 Base-Backbone interact. energy: -2.249 local terms energy: -227.111120 where: bonds (distance) C4'-P energy: -37.216 bonds (distance) P-C4' energy: -44.629 flat angles C4'-P-C4' energy: -49.140 flat angles P-C4'-P energy: -32.436 tors. eta vs tors. theta energy: -63.690 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: 5 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -723.194101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.194101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.194101 (E_RNA) where: Base-Base interactions energy: -498.893 where: short stacking energy: -208.435 Base-Backbone interact. energy: 1.552 local terms energy: -225.853260 where: bonds (distance) C4'-P energy: -45.662 bonds (distance) P-C4' energy: -42.836 flat angles C4'-P-C4' energy: -45.674 flat angles P-C4'-P energy: -29.930 tors. eta vs tors. theta energy: -61.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -570.804888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.804888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.804888 (E_RNA) where: Base-Base interactions energy: -367.162 where: short stacking energy: -168.068 Base-Backbone interact. energy: -1.731 local terms energy: -201.911552 where: bonds (distance) C4'-P energy: -39.191 bonds (distance) P-C4' energy: -40.878 flat angles C4'-P-C4' energy: -46.205 flat angles P-C4'-P energy: -26.224 tors. eta vs tors. theta energy: -49.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -605.507784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.507784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.507784 (E_RNA) where: Base-Base interactions energy: -396.222 where: short stacking energy: -189.061 Base-Backbone interact. energy: -1.112 local terms energy: -208.173552 where: bonds (distance) C4'-P energy: -35.265 bonds (distance) P-C4' energy: -40.440 flat angles C4'-P-C4' energy: -45.347 flat angles P-C4'-P energy: -33.755 tors. eta vs tors. theta energy: -53.367 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: 5, replica: 9 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -585.702103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.702103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.702103 (E_RNA) where: Base-Base interactions energy: -401.878 where: short stacking energy: -172.304 Base-Backbone interact. energy: -1.672 local terms energy: -182.152283 where: bonds (distance) C4'-P energy: -31.420 bonds (distance) P-C4' energy: -38.458 flat angles C4'-P-C4' energy: -37.489 flat angles P-C4'-P energy: -24.917 tors. eta vs tors. theta energy: -49.868 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: 3 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -484.680533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.680533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.680533 (E_RNA) where: Base-Base interactions energy: -299.211 where: short stacking energy: -158.780 Base-Backbone interact. energy: -0.704 local terms energy: -184.765771 where: bonds (distance) C4'-P energy: -40.390 bonds (distance) P-C4' energy: -33.261 flat angles C4'-P-C4' energy: -39.479 flat angles P-C4'-P energy: -23.343 tors. eta vs tors. theta energy: -48.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -385.364343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.364343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.364343 (E_RNA) where: Base-Base interactions energy: -222.919 where: short stacking energy: -106.835 Base-Backbone interact. energy: -0.601 local terms energy: -161.843706 where: bonds (distance) C4'-P energy: -35.431 bonds (distance) P-C4' energy: -38.293 flat angles C4'-P-C4' energy: -36.538 flat angles P-C4'-P energy: -26.697 tors. eta vs tors. theta energy: -24.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -219.333123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.333123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.333123 (E_RNA) where: Base-Base interactions energy: -114.609 where: short stacking energy: -75.862 Base-Backbone interact. energy: 0.117 local terms energy: -104.840235 where: bonds (distance) C4'-P energy: -38.349 bonds (distance) P-C4' energy: -24.011 flat angles C4'-P-C4' energy: -25.486 flat angles P-C4'-P energy: -12.984 tors. eta vs tors. theta energy: -4.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -187.613502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.613502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.613502 (E_RNA) where: Base-Base interactions energy: -69.531 where: short stacking energy: -63.490 Base-Backbone interact. energy: -0.825 local terms energy: -117.257824 where: bonds (distance) C4'-P energy: -28.254 bonds (distance) P-C4' energy: -36.951 flat angles C4'-P-C4' energy: -37.734 flat angles P-C4'-P energy: -14.412 tors. eta vs tors. theta energy: 0.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -195.392384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.392384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.392384 (E_RNA) where: Base-Base interactions energy: -72.300 where: short stacking energy: -56.682 Base-Backbone interact. energy: 0.230 local terms energy: -123.321576 where: bonds (distance) C4'-P energy: -34.802 bonds (distance) P-C4' energy: -38.426 flat angles C4'-P-C4' energy: -28.994 flat angles P-C4'-P energy: -22.107 tors. eta vs tors. theta energy: 1.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -705.135382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.135382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.135382 (E_RNA) where: Base-Base interactions energy: -477.778 where: short stacking energy: -210.222 Base-Backbone interact. energy: -0.939 local terms energy: -226.418351 where: bonds (distance) C4'-P energy: -36.174 bonds (distance) P-C4' energy: -40.483 flat angles C4'-P-C4' energy: -45.377 flat angles P-C4'-P energy: -38.541 tors. eta vs tors. theta energy: -65.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -712.289193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.289193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.289193 (E_RNA) where: Base-Base interactions energy: -486.493 where: short stacking energy: -210.557 Base-Backbone interact. energy: -2.304 local terms energy: -223.491853 where: bonds (distance) C4'-P energy: -45.281 bonds (distance) P-C4' energy: -35.773 flat angles C4'-P-C4' energy: -49.544 flat angles P-C4'-P energy: -28.748 tors. eta vs tors. theta energy: -64.146 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: 8 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -568.580593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.580593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.580593 (E_RNA) where: Base-Base interactions energy: -378.253 where: short stacking energy: -155.181 Base-Backbone interact. energy: -1.461 local terms energy: -188.867264 where: bonds (distance) C4'-P energy: -40.278 bonds (distance) P-C4' energy: -37.459 flat angles C4'-P-C4' energy: -35.523 flat angles P-C4'-P energy: -28.350 tors. eta vs tors. theta energy: -47.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -611.152205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.152205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.152205 (E_RNA) where: Base-Base interactions energy: -410.319 where: short stacking energy: -195.690 Base-Backbone interact. energy: 1.104 local terms energy: -201.936669 where: bonds (distance) C4'-P energy: -36.109 bonds (distance) P-C4' energy: -41.829 flat angles C4'-P-C4' energy: -40.668 flat angles P-C4'-P energy: -26.668 tors. eta vs tors. theta energy: -56.662 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: 135 Temperature: 1.100000 Total energy: -610.838882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.838882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.838882 (E_RNA) where: Base-Base interactions energy: -428.703 where: short stacking energy: -179.507 Base-Backbone interact. energy: 0.554 local terms energy: -182.689284 where: bonds (distance) C4'-P energy: -39.199 bonds (distance) P-C4' energy: -35.726 flat angles C4'-P-C4' energy: -31.716 flat angles P-C4'-P energy: -28.989 tors. eta vs tors. theta energy: -47.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -474.345960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.345960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.345960 (E_RNA) where: Base-Base interactions energy: -306.984 where: short stacking energy: -149.383 Base-Backbone interact. energy: -2.868 local terms energy: -164.494511 where: bonds (distance) C4'-P energy: -23.466 bonds (distance) P-C4' energy: -41.518 flat angles C4'-P-C4' energy: -37.467 flat angles P-C4'-P energy: -26.869 tors. eta vs tors. theta energy: -35.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -444.315031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.315031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.315031 (E_RNA) where: Base-Base interactions energy: -279.510 where: short stacking energy: -135.415 Base-Backbone interact. energy: -0.287 local terms energy: -164.517492 where: bonds (distance) C4'-P energy: -44.247 bonds (distance) P-C4' energy: -34.569 flat angles C4'-P-C4' energy: -33.115 flat angles P-C4'-P energy: -19.702 tors. eta vs tors. theta energy: -32.884 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: 6 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -217.916481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.916481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.916481 (E_RNA) where: Base-Base interactions energy: -116.633 where: short stacking energy: -57.253 Base-Backbone interact. energy: -1.472 local terms energy: -99.812113 where: bonds (distance) C4'-P energy: -18.387 bonds (distance) P-C4' energy: -32.990 flat angles C4'-P-C4' energy: -32.184 flat angles P-C4'-P energy: -11.927 tors. eta vs tors. theta energy: -4.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -195.140181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.140181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.140181 (E_RNA) where: Base-Base interactions energy: -84.852 where: short stacking energy: -40.353 Base-Backbone interact. energy: -0.006 local terms energy: -110.282060 where: bonds (distance) C4'-P energy: -26.269 bonds (distance) P-C4' energy: -38.595 flat angles C4'-P-C4' energy: -36.309 flat angles P-C4'-P energy: -21.391 tors. eta vs tors. theta energy: 12.282 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: 7 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -184.535391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.535391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.535391 (E_RNA) where: Base-Base interactions energy: -70.755 where: short stacking energy: -59.117 Base-Backbone interact. energy: -1.280 local terms energy: -112.500418 where: bonds (distance) C4'-P energy: -33.266 bonds (distance) P-C4' energy: -29.727 flat angles C4'-P-C4' energy: -30.505 flat angles P-C4'-P energy: -21.551 tors. eta vs tors. theta energy: 2.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -730.093760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.093760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.093760 (E_RNA) where: Base-Base interactions energy: -496.425 where: short stacking energy: -212.382 Base-Backbone interact. energy: -0.697 local terms energy: -232.971741 where: bonds (distance) C4'-P energy: -45.783 bonds (distance) P-C4' energy: -42.553 flat angles C4'-P-C4' energy: -45.938 flat angles P-C4'-P energy: -30.506 tors. eta vs tors. theta energy: -68.192 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: 1 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -693.418374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.418374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.418374 (E_RNA) where: Base-Base interactions energy: -464.465 where: short stacking energy: -206.954 Base-Backbone interact. energy: -0.221 local terms energy: -228.732416 where: bonds (distance) C4'-P energy: -43.285 bonds (distance) P-C4' energy: -44.734 flat angles C4'-P-C4' energy: -44.481 flat angles P-C4'-P energy: -36.372 tors. eta vs tors. theta energy: -59.860 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: 4 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -611.595160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.595160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.595160 (E_RNA) where: Base-Base interactions energy: -404.372 where: short stacking energy: -184.765 Base-Backbone interact. energy: -0.231 local terms energy: -206.991891 where: bonds (distance) C4'-P energy: -38.091 bonds (distance) P-C4' energy: -40.280 flat angles C4'-P-C4' energy: -42.431 flat angles P-C4'-P energy: -23.141 tors. eta vs tors. theta energy: -63.049 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: 8 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -578.239723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.239723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.239723 (E_RNA) where: Base-Base interactions energy: -390.035 where: short stacking energy: -171.121 Base-Backbone interact. energy: -0.850 local terms energy: -187.354995 where: bonds (distance) C4'-P energy: -30.624 bonds (distance) P-C4' energy: -32.784 flat angles C4'-P-C4' energy: -44.783 flat angles P-C4'-P energy: -29.138 tors. eta vs tors. theta energy: -50.026 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: 9 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -579.768722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.768722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.768722 (E_RNA) where: Base-Base interactions energy: -389.384 where: short stacking energy: -174.696 Base-Backbone interact. energy: -0.333 local terms energy: -190.051184 where: bonds (distance) C4'-P energy: -35.543 bonds (distance) P-C4' energy: -31.768 flat angles C4'-P-C4' energy: -42.878 flat angles P-C4'-P energy: -28.765 tors. eta vs tors. theta energy: -51.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -481.859168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.859168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.859168 (E_RNA) where: Base-Base interactions energy: -296.728 where: short stacking energy: -139.759 Base-Backbone interact. energy: -0.193 local terms energy: -184.938547 where: bonds (distance) C4'-P energy: -36.031 bonds (distance) P-C4' energy: -45.010 flat angles C4'-P-C4' energy: -38.228 flat angles P-C4'-P energy: -28.706 tors. eta vs tors. theta energy: -36.963 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: 10 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -469.029042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.029042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.029042 (E_RNA) where: Base-Base interactions energy: -297.346 where: short stacking energy: -145.969 Base-Backbone interact. energy: -0.190 local terms energy: -171.492483 where: bonds (distance) C4'-P energy: -36.552 bonds (distance) P-C4' energy: -40.792 flat angles C4'-P-C4' energy: -34.003 flat angles P-C4'-P energy: -17.189 tors. eta vs tors. theta energy: -42.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -243.727884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.727884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.727884 (E_RNA) where: Base-Base interactions energy: -110.474 where: short stacking energy: -77.412 Base-Backbone interact. energy: 0.419 local terms energy: -133.673059 where: bonds (distance) C4'-P energy: -28.866 bonds (distance) P-C4' energy: -37.985 flat angles C4'-P-C4' energy: -38.815 flat angles P-C4'-P energy: -16.403 tors. eta vs tors. theta energy: -11.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -193.923158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.923158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.923158 (E_RNA) where: Base-Base interactions energy: -68.972 where: short stacking energy: -47.397 Base-Backbone interact. energy: -0.599 local terms energy: -124.351559 where: bonds (distance) C4'-P energy: -36.333 bonds (distance) P-C4' energy: -40.105 flat angles C4'-P-C4' energy: -27.047 flat angles P-C4'-P energy: -20.447 tors. eta vs tors. theta energy: -0.418 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: 2 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -184.135804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.135804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.135804 (E_RNA) where: Base-Base interactions energy: -64.382 where: short stacking energy: -54.831 Base-Backbone interact. energy: 1.814 local terms energy: -121.567183 where: bonds (distance) C4'-P energy: -34.285 bonds (distance) P-C4' energy: -37.041 flat angles C4'-P-C4' energy: -25.399 flat angles P-C4'-P energy: -23.294 tors. eta vs tors. theta energy: -1.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -725.559166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.559166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.559166 (E_RNA) where: Base-Base interactions energy: -489.999 where: short stacking energy: -212.883 Base-Backbone interact. energy: -0.425 local terms energy: -235.135216 where: bonds (distance) C4'-P energy: -41.054 bonds (distance) P-C4' energy: -43.594 flat angles C4'-P-C4' energy: -50.453 flat angles P-C4'-P energy: -31.424 tors. eta vs tors. theta energy: -68.611 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: 2, replica: 1 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -682.266430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.266430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.266430 (E_RNA) where: Base-Base interactions energy: -459.381 where: short stacking energy: -211.367 Base-Backbone interact. energy: -0.071 local terms energy: -222.814891 where: bonds (distance) C4'-P energy: -33.626 bonds (distance) P-C4' energy: -40.440 flat angles C4'-P-C4' energy: -50.584 flat angles P-C4'-P energy: -32.723 tors. eta vs tors. theta energy: -65.442 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: 4 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -620.062290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.062290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.062290 (E_RNA) where: Base-Base interactions energy: -405.025 where: short stacking energy: -171.554 Base-Backbone interact. energy: -0.588 local terms energy: -214.449765 where: bonds (distance) C4'-P energy: -36.853 bonds (distance) P-C4' energy: -45.764 flat angles C4'-P-C4' energy: -42.305 flat angles P-C4'-P energy: -33.913 tors. eta vs tors. theta energy: -55.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -625.481975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.481975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.481975 (E_RNA) where: Base-Base interactions energy: -412.780 where: short stacking energy: -187.958 Base-Backbone interact. energy: -0.345 local terms energy: -212.356908 where: bonds (distance) C4'-P energy: -37.997 bonds (distance) P-C4' energy: -46.785 flat angles C4'-P-C4' energy: -43.254 flat angles P-C4'-P energy: -32.398 tors. eta vs tors. theta energy: -51.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -577.651007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.651007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.651007 (E_RNA) where: Base-Base interactions energy: -388.084 where: short stacking energy: -177.725 Base-Backbone interact. energy: -0.208 local terms energy: -189.359010 where: bonds (distance) C4'-P energy: -34.679 bonds (distance) P-C4' energy: -43.423 flat angles C4'-P-C4' energy: -42.165 flat angles P-C4'-P energy: -18.431 tors. eta vs tors. theta energy: -50.661 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: 10 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -508.120167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.120167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.120167 (E_RNA) where: Base-Base interactions energy: -319.782 where: short stacking energy: -152.142 Base-Backbone interact. energy: -0.071 local terms energy: -188.267522 where: bonds (distance) C4'-P energy: -40.689 bonds (distance) P-C4' energy: -38.044 flat angles C4'-P-C4' energy: -43.981 flat angles P-C4'-P energy: -28.308 tors. eta vs tors. theta energy: -37.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -438.937014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.937014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.937014 (E_RNA) where: Base-Base interactions energy: -266.004 where: short stacking energy: -135.327 Base-Backbone interact. energy: -0.849 local terms energy: -172.083780 where: bonds (distance) C4'-P energy: -32.426 bonds (distance) P-C4' energy: -34.484 flat angles C4'-P-C4' energy: -36.462 flat angles P-C4'-P energy: -28.572 tors. eta vs tors. theta energy: -40.141 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: 7 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -196.889553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.889553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.889553 (E_RNA) where: Base-Base interactions energy: -76.194 where: short stacking energy: -61.454 Base-Backbone interact. energy: 0.449 local terms energy: -121.144472 where: bonds (distance) C4'-P energy: -31.229 bonds (distance) P-C4' energy: -37.752 flat angles C4'-P-C4' energy: -31.480 flat angles P-C4'-P energy: -23.103 tors. eta vs tors. theta energy: 2.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -175.406603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.406603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.406603 (E_RNA) where: Base-Base interactions energy: -54.885 where: short stacking energy: -46.002 Base-Backbone interact. energy: -0.254 local terms energy: -120.267480 where: bonds (distance) C4'-P energy: -40.350 bonds (distance) P-C4' energy: -40.160 flat angles C4'-P-C4' energy: -33.380 flat angles P-C4'-P energy: -10.636 tors. eta vs tors. theta energy: 4.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -181.598030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.598030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.598030 (E_RNA) where: Base-Base interactions energy: -63.734 where: short stacking energy: -51.839 Base-Backbone interact. energy: -0.888 local terms energy: -116.976186 where: bonds (distance) C4'-P energy: -31.546 bonds (distance) P-C4' energy: -38.857 flat angles C4'-P-C4' energy: -28.067 flat angles P-C4'-P energy: -15.991 tors. eta vs tors. theta energy: -2.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -727.434239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.434239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.434239 (E_RNA) where: Base-Base interactions energy: -494.142 where: short stacking energy: -204.200 Base-Backbone interact. energy: -0.848 local terms energy: -232.444675 where: bonds (distance) C4'-P energy: -42.943 bonds (distance) P-C4' energy: -43.905 flat angles C4'-P-C4' energy: -49.767 flat angles P-C4'-P energy: -31.519 tors. eta vs tors. theta energy: -64.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -681.142088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.142088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.142088 (E_RNA) where: Base-Base interactions energy: -457.288 where: short stacking energy: -205.872 Base-Backbone interact. energy: -0.017 local terms energy: -223.836574 where: bonds (distance) C4'-P energy: -35.588 bonds (distance) P-C4' energy: -36.267 flat angles C4'-P-C4' energy: -46.864 flat angles P-C4'-P energy: -35.645 tors. eta vs tors. theta energy: -69.473 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: 9 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -651.929512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.929512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.929512 (E_RNA) where: Base-Base interactions energy: -432.886 where: short stacking energy: -188.863 Base-Backbone interact. energy: -0.454 local terms energy: -218.588788 where: bonds (distance) C4'-P energy: -39.634 bonds (distance) P-C4' energy: -38.081 flat angles C4'-P-C4' energy: -48.599 flat angles P-C4'-P energy: -32.027 tors. eta vs tors. theta energy: -60.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -605.972500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.972500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.972500 (E_RNA) where: Base-Base interactions energy: -397.524 where: short stacking energy: -171.334 Base-Backbone interact. energy: -0.145 local terms energy: -208.303900 where: bonds (distance) C4'-P energy: -40.139 bonds (distance) P-C4' energy: -31.466 flat angles C4'-P-C4' energy: -46.502 flat angles P-C4'-P energy: -34.129 tors. eta vs tors. theta energy: -56.068 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: 8 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -556.581808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.581808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.581808 (E_RNA) where: Base-Base interactions energy: -383.596 where: short stacking energy: -165.638 Base-Backbone interact. energy: -2.051 local terms energy: -170.934802 where: bonds (distance) C4'-P energy: -41.907 bonds (distance) P-C4' energy: -33.696 flat angles C4'-P-C4' energy: -35.145 flat angles P-C4'-P energy: -14.950 tors. eta vs tors. theta energy: -45.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -493.460401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.460401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.460401 (E_RNA) where: Base-Base interactions energy: -332.161 where: short stacking energy: -146.224 Base-Backbone interact. energy: -0.384 local terms energy: -160.915141 where: bonds (distance) C4'-P energy: -33.192 bonds (distance) P-C4' energy: -33.419 flat angles C4'-P-C4' energy: -32.478 flat angles P-C4'-P energy: -23.157 tors. eta vs tors. theta energy: -38.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -425.853011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.853011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.853011 (E_RNA) where: Base-Base interactions energy: -261.967 where: short stacking energy: -130.073 Base-Backbone interact. energy: 2.085 local terms energy: -165.971792 where: bonds (distance) C4'-P energy: -28.822 bonds (distance) P-C4' energy: -39.966 flat angles C4'-P-C4' energy: -39.471 flat angles P-C4'-P energy: -25.690 tors. eta vs tors. theta energy: -32.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -211.061057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.061057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.061057 (E_RNA) where: Base-Base interactions energy: -80.500 where: short stacking energy: -57.162 Base-Backbone interact. energy: -0.512 local terms energy: -130.049001 where: bonds (distance) C4'-P energy: -33.898 bonds (distance) P-C4' energy: -28.209 flat angles C4'-P-C4' energy: -36.257 flat angles P-C4'-P energy: -23.887 tors. eta vs tors. theta energy: -7.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -200.031196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.031196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.031196 (E_RNA) where: Base-Base interactions energy: -79.366 where: short stacking energy: -71.033 Base-Backbone interact. energy: -0.531 local terms energy: -120.134226 where: bonds (distance) C4'-P energy: -44.210 bonds (distance) P-C4' energy: -40.387 flat angles C4'-P-C4' energy: -30.565 flat angles P-C4'-P energy: -2.833 tors. eta vs tors. theta energy: -2.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -215.172209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.172209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.172209 (E_RNA) where: Base-Base interactions energy: -83.473 where: short stacking energy: -77.043 Base-Backbone interact. energy: 4.639 local terms energy: -136.338295 where: bonds (distance) C4'-P energy: -38.987 bonds (distance) P-C4' energy: -38.182 flat angles C4'-P-C4' energy: -28.571 flat angles P-C4'-P energy: -19.019 tors. eta vs tors. theta energy: -11.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -733.160243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.160243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.160243 (E_RNA) where: Base-Base interactions energy: -504.427 where: short stacking energy: -209.082 Base-Backbone interact. energy: -1.151 local terms energy: -227.582308 where: bonds (distance) C4'-P energy: -40.084 bonds (distance) P-C4' energy: -45.415 flat angles C4'-P-C4' energy: -46.427 flat angles P-C4'-P energy: -31.551 tors. eta vs tors. theta energy: -64.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -677.915072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.915072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.915072 (E_RNA) where: Base-Base interactions energy: -468.562 where: short stacking energy: -213.142 Base-Backbone interact. energy: -0.164 local terms energy: -209.189347 where: bonds (distance) C4'-P energy: -34.400 bonds (distance) P-C4' energy: -39.404 flat angles C4'-P-C4' energy: -46.959 flat angles P-C4'-P energy: -20.638 tors. eta vs tors. theta energy: -67.788 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: 139 Temperature: 1.000000 Total energy: -648.129781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.129781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.129781 (E_RNA) where: Base-Base interactions energy: -429.287 where: short stacking energy: -199.151 Base-Backbone interact. energy: -0.080 local terms energy: -218.762752 where: bonds (distance) C4'-P energy: -40.435 bonds (distance) P-C4' energy: -45.424 flat angles C4'-P-C4' energy: -45.296 flat angles P-C4'-P energy: -27.391 tors. eta vs tors. theta energy: -60.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -614.163262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.163262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.163262 (E_RNA) where: Base-Base interactions energy: -405.735 where: short stacking energy: -178.894 Base-Backbone interact. energy: -0.032 local terms energy: -208.395913 where: bonds (distance) C4'-P energy: -40.259 bonds (distance) P-C4' energy: -31.178 flat angles C4'-P-C4' energy: -45.406 flat angles P-C4'-P energy: -32.246 tors. eta vs tors. theta energy: -59.307 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: 139 Temperature: 1.100000 Total energy: -528.923106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.923106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.923106 (E_RNA) where: Base-Base interactions energy: -335.411 where: short stacking energy: -159.897 Base-Backbone interact. energy: -0.904 local terms energy: -192.608154 where: bonds (distance) C4'-P energy: -36.929 bonds (distance) P-C4' energy: -38.019 flat angles C4'-P-C4' energy: -42.086 flat angles P-C4'-P energy: -28.479 tors. eta vs tors. theta energy: -47.095 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: 6, replica: 10 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -504.174826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.174826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.174826 (E_RNA) where: Base-Base interactions energy: -310.973 where: short stacking energy: -155.006 Base-Backbone interact. energy: -2.015 local terms energy: -191.186627 where: bonds (distance) C4'-P energy: -37.336 bonds (distance) P-C4' energy: -48.352 flat angles C4'-P-C4' energy: -37.153 flat angles P-C4'-P energy: -21.829 tors. eta vs tors. theta energy: -46.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -405.762763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.762763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.762763 (E_RNA) where: Base-Base interactions energy: -250.123 where: short stacking energy: -112.709 Base-Backbone interact. energy: 1.089 local terms energy: -156.728496 where: bonds (distance) C4'-P energy: -39.734 bonds (distance) P-C4' energy: -37.874 flat angles C4'-P-C4' energy: -34.231 flat angles P-C4'-P energy: -26.064 tors. eta vs tors. theta energy: -18.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -205.657587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.657587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.657587 (E_RNA) where: Base-Base interactions energy: -80.427 where: short stacking energy: -53.042 Base-Backbone interact. energy: 0.338 local terms energy: -125.568318 where: bonds (distance) C4'-P energy: -37.829 bonds (distance) P-C4' energy: -39.584 flat angles C4'-P-C4' energy: -24.436 flat angles P-C4'-P energy: -21.187 tors. eta vs tors. theta energy: -2.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -202.709299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.709299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.709299 (E_RNA) where: Base-Base interactions energy: -86.501 where: short stacking energy: -70.321 Base-Backbone interact. energy: 0.187 local terms energy: -116.395324 where: bonds (distance) C4'-P energy: -37.033 bonds (distance) P-C4' energy: -33.792 flat angles C4'-P-C4' energy: -30.018 flat angles P-C4'-P energy: -13.539 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: 2 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -176.673090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.673090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.673090 (E_RNA) where: Base-Base interactions energy: -56.283 where: short stacking energy: -50.400 Base-Backbone interact. energy: 1.183 local terms energy: -121.573627 where: bonds (distance) C4'-P energy: -30.645 bonds (distance) P-C4' energy: -44.808 flat angles C4'-P-C4' energy: -34.445 flat angles P-C4'-P energy: -19.357 tors. eta vs tors. theta energy: 7.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -731.810460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.810460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.810460 (E_RNA) where: Base-Base interactions energy: -500.993 where: short stacking energy: -215.391 Base-Backbone interact. energy: 1.970 local terms energy: -232.787347 where: bonds (distance) C4'-P energy: -43.088 bonds (distance) P-C4' energy: -39.410 flat angles C4'-P-C4' energy: -52.526 flat angles P-C4'-P energy: -30.566 tors. eta vs tors. theta energy: -67.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -689.406936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.406936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.406936 (E_RNA) where: Base-Base interactions energy: -471.062 where: short stacking energy: -207.540 Base-Backbone interact. energy: -0.403 local terms energy: -217.941800 where: bonds (distance) C4'-P energy: -39.588 bonds (distance) P-C4' energy: -40.679 flat angles C4'-P-C4' energy: -42.639 flat angles P-C4'-P energy: -32.069 tors. eta vs tors. theta energy: -62.967 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: 140 Temperature: 1.000000 Total energy: -658.641706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.641706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.641706 (E_RNA) where: Base-Base interactions energy: -454.484 where: short stacking energy: -190.483 Base-Backbone interact. energy: -1.099 local terms energy: -203.058353 where: bonds (distance) C4'-P energy: -30.942 bonds (distance) P-C4' energy: -40.954 flat angles C4'-P-C4' energy: -43.779 flat angles P-C4'-P energy: -30.599 tors. eta vs tors. theta energy: -56.784 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: 4 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -626.755305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.755305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.755305 (E_RNA) where: Base-Base interactions energy: -419.991 where: short stacking energy: -186.730 Base-Backbone interact. energy: -0.343 local terms energy: -206.421311 where: bonds (distance) C4'-P energy: -40.392 bonds (distance) P-C4' energy: -43.866 flat angles C4'-P-C4' energy: -43.541 flat angles P-C4'-P energy: -25.169 tors. eta vs tors. theta energy: -53.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -555.839441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.839441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.839441 (E_RNA) where: Base-Base interactions energy: -359.488 where: short stacking energy: -170.612 Base-Backbone interact. energy: -0.500 local terms energy: -195.850602 where: bonds (distance) C4'-P energy: -37.480 bonds (distance) P-C4' energy: -42.550 flat angles C4'-P-C4' energy: -40.879 flat angles P-C4'-P energy: -28.365 tors. eta vs tors. theta energy: -46.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -484.724064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.724064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.724064 (E_RNA) where: Base-Base interactions energy: -319.911 where: short stacking energy: -136.584 Base-Backbone interact. energy: -0.245 local terms energy: -164.567834 where: bonds (distance) C4'-P energy: -33.665 bonds (distance) P-C4' energy: -35.583 flat angles C4'-P-C4' energy: -33.981 flat angles P-C4'-P energy: -25.633 tors. eta vs tors. theta energy: -35.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -420.425115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.425115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.425115 (E_RNA) where: Base-Base interactions energy: -246.335 where: short stacking energy: -131.569 Base-Backbone interact. energy: -1.834 local terms energy: -172.255743 where: bonds (distance) C4'-P energy: -32.606 bonds (distance) P-C4' energy: -38.061 flat angles C4'-P-C4' energy: -36.850 flat angles P-C4'-P energy: -29.384 tors. eta vs tors. theta energy: -35.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -211.813612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.813612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.813612 (E_RNA) where: Base-Base interactions energy: -80.217 where: short stacking energy: -68.188 Base-Backbone interact. energy: -0.595 local terms energy: -131.002433 where: bonds (distance) C4'-P energy: -36.303 bonds (distance) P-C4' energy: -34.089 flat angles C4'-P-C4' energy: -32.099 flat angles P-C4'-P energy: -20.872 tors. eta vs tors. theta energy: -7.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -210.708320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.708320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.708320 (E_RNA) where: Base-Base interactions energy: -87.510 where: short stacking energy: -77.920 Base-Backbone interact. energy: -0.872 local terms energy: -122.326615 where: bonds (distance) C4'-P energy: -34.522 bonds (distance) P-C4' energy: -38.277 flat angles C4'-P-C4' energy: -34.622 flat angles P-C4'-P energy: -11.852 tors. eta vs tors. theta energy: -3.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -205.194372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.194372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.194372 (E_RNA) where: Base-Base interactions energy: -95.190 where: short stacking energy: -59.384 Base-Backbone interact. energy: -0.268 local terms energy: -109.736071 where: bonds (distance) C4'-P energy: -22.518 bonds (distance) P-C4' energy: -39.804 flat angles C4'-P-C4' energy: -28.800 flat angles P-C4'-P energy: -13.950 tors. eta vs tors. theta energy: -4.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -730.420787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.420787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.420787 (E_RNA) where: Base-Base interactions energy: -491.820 where: short stacking energy: -211.531 Base-Backbone interact. energy: -1.339 local terms energy: -237.261380 where: bonds (distance) C4'-P energy: -42.868 bonds (distance) P-C4' energy: -46.470 flat angles C4'-P-C4' energy: -51.046 flat angles P-C4'-P energy: -34.061 tors. eta vs tors. theta energy: -62.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -672.700404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.700404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.700404 (E_RNA) where: Base-Base interactions energy: -465.038 where: short stacking energy: -196.591 Base-Backbone interact. energy: 0.153 local terms energy: -207.815436 where: bonds (distance) C4'-P energy: -37.261 bonds (distance) P-C4' energy: -39.972 flat angles C4'-P-C4' energy: -46.405 flat angles P-C4'-P energy: -25.016 tors. eta vs tors. theta energy: -59.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -665.874393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.874393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.874393 (E_RNA) where: Base-Base interactions energy: -459.685 where: short stacking energy: -199.520 Base-Backbone interact. energy: -0.848 local terms energy: -205.341777 where: bonds (distance) C4'-P energy: -33.959 bonds (distance) P-C4' energy: -37.633 flat angles C4'-P-C4' energy: -46.747 flat angles P-C4'-P energy: -23.513 tors. eta vs tors. theta energy: -63.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -613.438551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.438551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.438551 (E_RNA) where: Base-Base interactions energy: -407.843 where: short stacking energy: -190.201 Base-Backbone interact. energy: -0.191 local terms energy: -205.404559 where: bonds (distance) C4'-P energy: -34.372 bonds (distance) P-C4' energy: -35.159 flat angles C4'-P-C4' energy: -47.109 flat angles P-C4'-P energy: -32.420 tors. eta vs tors. theta energy: -56.345 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: 5, replica: 8 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -565.066615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.066615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.066615 (E_RNA) where: Base-Base interactions energy: -368.400 where: short stacking energy: -186.989 Base-Backbone interact. energy: -0.132 local terms energy: -196.534557 where: bonds (distance) C4'-P energy: -35.752 bonds (distance) P-C4' energy: -38.314 flat angles C4'-P-C4' energy: -44.067 flat angles P-C4'-P energy: -21.751 tors. eta vs tors. theta energy: -56.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -507.236527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.236527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.236527 (E_RNA) where: Base-Base interactions energy: -318.225 where: short stacking energy: -146.019 Base-Backbone interact. energy: -0.861 local terms energy: -188.150003 where: bonds (distance) C4'-P energy: -37.888 bonds (distance) P-C4' energy: -45.951 flat angles C4'-P-C4' energy: -36.882 flat angles P-C4'-P energy: -26.065 tors. eta vs tors. theta energy: -41.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -428.594219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.594219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.594219 (E_RNA) where: Base-Base interactions energy: -256.576 where: short stacking energy: -119.837 Base-Backbone interact. energy: 0.177 local terms energy: -172.195267 where: bonds (distance) C4'-P energy: -37.695 bonds (distance) P-C4' energy: -41.788 flat angles C4'-P-C4' energy: -37.666 flat angles P-C4'-P energy: -23.340 tors. eta vs tors. theta energy: -31.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -197.856143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.856143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.856143 (E_RNA) where: Base-Base interactions energy: -59.649 where: short stacking energy: -41.222 Base-Backbone interact. energy: -1.365 local terms energy: -136.841737 where: bonds (distance) C4'-P energy: -40.057 bonds (distance) P-C4' energy: -37.156 flat angles C4'-P-C4' energy: -33.675 flat angles P-C4'-P energy: -21.245 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: 9, replica: 6 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -182.547396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.547396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.547396 (E_RNA) where: Base-Base interactions energy: -63.802 where: short stacking energy: -53.601 Base-Backbone interact. energy: -0.922 local terms energy: -117.823345 where: bonds (distance) C4'-P energy: -36.955 bonds (distance) P-C4' energy: -33.395 flat angles C4'-P-C4' energy: -23.923 flat angles P-C4'-P energy: -18.278 tors. eta vs tors. theta energy: -5.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -179.029014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.029014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.029014 (E_RNA) where: Base-Base interactions energy: -58.462 where: short stacking energy: -41.366 Base-Backbone interact. energy: -2.086 local terms energy: -118.481118 where: bonds (distance) C4'-P energy: -35.445 bonds (distance) P-C4' energy: -42.231 flat angles C4'-P-C4' energy: -34.514 flat angles P-C4'-P energy: -17.820 tors. eta vs tors. theta energy: 11.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -731.429782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.429782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.429782 (E_RNA) where: Base-Base interactions energy: -508.303 where: short stacking energy: -224.895 Base-Backbone interact. energy: -1.525 local terms energy: -221.602052 where: bonds (distance) C4'-P energy: -37.056 bonds (distance) P-C4' energy: -31.967 flat angles C4'-P-C4' energy: -49.374 flat angles P-C4'-P energy: -33.064 tors. eta vs tors. theta energy: -70.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -687.769889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.769889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.769889 (E_RNA) where: Base-Base interactions energy: -463.694 where: short stacking energy: -201.946 Base-Backbone interact. energy: -0.244 local terms energy: -223.832110 where: bonds (distance) C4'-P energy: -35.231 bonds (distance) P-C4' energy: -46.630 flat angles C4'-P-C4' energy: -44.511 flat angles P-C4'-P energy: -32.866 tors. eta vs tors. theta energy: -64.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -676.997781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.997781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.997781 (E_RNA) where: Base-Base interactions energy: -457.203 where: short stacking energy: -193.237 Base-Backbone interact. energy: -0.124 local terms energy: -219.670342 where: bonds (distance) C4'-P energy: -36.351 bonds (distance) P-C4' energy: -37.330 flat angles C4'-P-C4' energy: -46.210 flat angles P-C4'-P energy: -33.723 tors. eta vs tors. theta energy: -66.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -600.377436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.377436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.377436 (E_RNA) where: Base-Base interactions energy: -408.586 where: short stacking energy: -179.468 Base-Backbone interact. energy: -1.733 local terms energy: -190.057982 where: bonds (distance) C4'-P energy: -28.147 bonds (distance) P-C4' energy: -40.801 flat angles C4'-P-C4' energy: -37.207 flat angles P-C4'-P energy: -30.003 tors. eta vs tors. theta energy: -53.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -530.937697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.937697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.937697 (E_RNA) where: Base-Base interactions energy: -335.734 where: short stacking energy: -150.529 Base-Backbone interact. energy: -1.007 local terms energy: -194.195898 where: bonds (distance) C4'-P energy: -37.979 bonds (distance) P-C4' energy: -41.116 flat angles C4'-P-C4' energy: -38.693 flat angles P-C4'-P energy: -36.207 tors. eta vs tors. theta energy: -40.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -529.458941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.458941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.458941 (E_RNA) where: Base-Base interactions energy: -339.083 where: short stacking energy: -163.748 Base-Backbone interact. energy: -0.311 local terms energy: -190.064658 where: bonds (distance) C4'-P energy: -35.163 bonds (distance) P-C4' energy: -36.356 flat angles C4'-P-C4' energy: -37.092 flat angles P-C4'-P energy: -27.720 tors. eta vs tors. theta energy: -53.733 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: 3 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -424.628017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.628017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.628017 (E_RNA) where: Base-Base interactions energy: -272.645 where: short stacking energy: -116.829 Base-Backbone interact. energy: -1.019 local terms energy: -150.964284 where: bonds (distance) C4'-P energy: -27.280 bonds (distance) P-C4' energy: -39.989 flat angles C4'-P-C4' energy: -34.406 flat angles P-C4'-P energy: -29.446 tors. eta vs tors. theta energy: -19.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -206.867434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.867434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.867434 (E_RNA) where: Base-Base interactions energy: -65.914 where: short stacking energy: -64.575 Base-Backbone interact. energy: -0.224 local terms energy: -140.729479 where: bonds (distance) C4'-P energy: -32.106 bonds (distance) P-C4' energy: -44.017 flat angles C4'-P-C4' energy: -35.707 flat angles P-C4'-P energy: -23.351 tors. eta vs tors. theta energy: -5.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -192.640034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.640034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.640034 (E_RNA) where: Base-Base interactions energy: -64.860 where: short stacking energy: -48.894 Base-Backbone interact. energy: 0.405 local terms energy: -128.185373 where: bonds (distance) C4'-P energy: -44.533 bonds (distance) P-C4' energy: -39.313 flat angles C4'-P-C4' energy: -30.991 flat angles P-C4'-P energy: -14.574 tors. eta vs tors. theta energy: 1.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -196.083894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.083894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.083894 (E_RNA) where: Base-Base interactions energy: -77.759 where: short stacking energy: -52.137 Base-Backbone interact. energy: -0.875 local terms energy: -117.450021 where: bonds (distance) C4'-P energy: -39.469 bonds (distance) P-C4' energy: -41.489 flat angles C4'-P-C4' energy: -29.795 flat angles P-C4'-P energy: -11.796 tors. eta vs tors. theta energy: 5.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -725.305875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.305875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.305875 (E_RNA) where: Base-Base interactions energy: -487.734 where: short stacking energy: -208.025 Base-Backbone interact. energy: -0.681 local terms energy: -236.891142 where: bonds (distance) C4'-P energy: -43.943 bonds (distance) P-C4' energy: -42.127 flat angles C4'-P-C4' energy: -50.547 flat angles P-C4'-P energy: -35.301 tors. eta vs tors. theta energy: -64.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -696.433648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.433648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.433648 (E_RNA) where: Base-Base interactions energy: -466.642 where: short stacking energy: -210.556 Base-Backbone interact. energy: -0.180 local terms energy: -229.611592 where: bonds (distance) C4'-P energy: -40.022 bonds (distance) P-C4' energy: -41.135 flat angles C4'-P-C4' energy: -45.068 flat angles P-C4'-P energy: -33.987 tors. eta vs tors. theta energy: -69.399 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: 9 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -683.384347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.384347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.384347 (E_RNA) where: Base-Base interactions energy: -467.471 where: short stacking energy: -200.692 Base-Backbone interact. energy: -0.357 local terms energy: -215.555873 where: bonds (distance) C4'-P energy: -37.590 bonds (distance) P-C4' energy: -41.482 flat angles C4'-P-C4' energy: -41.927 flat angles P-C4'-P energy: -30.583 tors. eta vs tors. theta energy: -63.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -600.244135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.244135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.244135 (E_RNA) where: Base-Base interactions energy: -388.996 where: short stacking energy: -177.334 Base-Backbone interact. energy: -0.993 local terms energy: -210.254547 where: bonds (distance) C4'-P energy: -27.042 bonds (distance) P-C4' energy: -47.116 flat angles C4'-P-C4' energy: -48.580 flat angles P-C4'-P energy: -35.259 tors. eta vs tors. theta energy: -52.257 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: 10 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -529.827620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.827620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.827620 (E_RNA) where: Base-Base interactions energy: -334.235 where: short stacking energy: -162.691 Base-Backbone interact. energy: 0.032 local terms energy: -195.624265 where: bonds (distance) C4'-P energy: -37.795 bonds (distance) P-C4' energy: -40.689 flat angles C4'-P-C4' energy: -43.943 flat angles P-C4'-P energy: -28.705 tors. eta vs tors. theta energy: -44.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -477.234077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.234077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.234077 (E_RNA) where: Base-Base interactions energy: -304.184 where: short stacking energy: -136.303 Base-Backbone interact. energy: -0.175 local terms energy: -172.875242 where: bonds (distance) C4'-P energy: -42.081 bonds (distance) P-C4' energy: -35.303 flat angles C4'-P-C4' energy: -37.346 flat angles P-C4'-P energy: -17.291 tors. eta vs tors. theta energy: -40.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -483.248812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.248812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.248812 (E_RNA) where: Base-Base interactions energy: -316.175 where: short stacking energy: -149.711 Base-Backbone interact. energy: 0.518 local terms energy: -167.591223 where: bonds (distance) C4'-P energy: -34.938 bonds (distance) P-C4' energy: -29.734 flat angles C4'-P-C4' energy: -31.564 flat angles P-C4'-P energy: -28.986 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: 8, replica: 7 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -205.311802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.311802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.311802 (E_RNA) where: Base-Base interactions energy: -80.930 where: short stacking energy: -48.696 Base-Backbone interact. energy: -0.009 local terms energy: -124.373150 where: bonds (distance) C4'-P energy: -43.197 bonds (distance) P-C4' energy: -32.557 flat angles C4'-P-C4' energy: -36.757 flat angles P-C4'-P energy: -13.967 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: 9, replica: 2 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -210.142448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.142448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.142448 (E_RNA) where: Base-Base interactions energy: -75.658 where: short stacking energy: -55.805 Base-Backbone interact. energy: -0.774 local terms energy: -133.710509 where: bonds (distance) C4'-P energy: -39.532 bonds (distance) P-C4' energy: -39.889 flat angles C4'-P-C4' energy: -26.690 flat angles P-C4'-P energy: -25.042 tors. eta vs tors. theta energy: -2.558 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: 6 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -180.632305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.632305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.632305 (E_RNA) where: Base-Base interactions energy: -84.108 where: short stacking energy: -54.179 Base-Backbone interact. energy: 1.715 local terms energy: -98.239009 where: bonds (distance) C4'-P energy: -28.803 bonds (distance) P-C4' energy: -31.087 flat angles C4'-P-C4' energy: -29.276 flat angles P-C4'-P energy: -24.416 tors. eta vs tors. theta energy: 15.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -748.773314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.773314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.773314 (E_RNA) where: Base-Base interactions energy: -509.289 where: short stacking energy: -223.288 Base-Backbone interact. energy: -0.554 local terms energy: -238.930460 where: bonds (distance) C4'-P energy: -45.714 bonds (distance) P-C4' energy: -39.386 flat angles C4'-P-C4' energy: -48.719 flat angles P-C4'-P energy: -36.683 tors. eta vs tors. theta energy: -68.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -687.157145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.157145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.157145 (E_RNA) where: Base-Base interactions energy: -464.247 where: short stacking energy: -207.699 Base-Backbone interact. energy: 0.015 local terms energy: -222.925332 where: bonds (distance) C4'-P energy: -35.003 bonds (distance) P-C4' energy: -41.661 flat angles C4'-P-C4' energy: -48.677 flat angles P-C4'-P energy: -35.973 tors. eta vs tors. theta energy: -61.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -678.888724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.888724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.888724 (E_RNA) where: Base-Base interactions energy: -460.095 where: short stacking energy: -197.811 Base-Backbone interact. energy: -0.562 local terms energy: -218.231200 where: bonds (distance) C4'-P energy: -43.771 bonds (distance) P-C4' energy: -41.555 flat angles C4'-P-C4' energy: -46.093 flat angles P-C4'-P energy: -31.348 tors. eta vs tors. theta energy: -55.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -593.545163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.545163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.545163 (E_RNA) where: Base-Base interactions energy: -399.110 where: short stacking energy: -182.530 Base-Backbone interact. energy: -0.979 local terms energy: -193.455892 where: bonds (distance) C4'-P energy: -34.113 bonds (distance) P-C4' energy: -36.458 flat angles C4'-P-C4' energy: -49.837 flat angles P-C4'-P energy: -18.553 tors. eta vs tors. theta energy: -54.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -497.565838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.565838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.565838 (E_RNA) where: Base-Base interactions energy: -305.288 where: short stacking energy: -153.844 Base-Backbone interact. energy: -0.065 local terms energy: -192.212434 where: bonds (distance) C4'-P energy: -40.100 bonds (distance) P-C4' energy: -40.038 flat angles C4'-P-C4' energy: -43.784 flat angles P-C4'-P energy: -25.318 tors. eta vs tors. theta energy: -42.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -523.100991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.100991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.100991 (E_RNA) where: Base-Base interactions energy: -342.535 where: short stacking energy: -146.124 Base-Backbone interact. energy: -0.593 local terms energy: -179.972934 where: bonds (distance) C4'-P energy: -36.525 bonds (distance) P-C4' energy: -35.390 flat angles C4'-P-C4' energy: -38.676 flat angles P-C4'-P energy: -26.840 tors. eta vs tors. theta energy: -42.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -435.029963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.029963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.029963 (E_RNA) where: Base-Base interactions energy: -284.784 where: short stacking energy: -121.812 Base-Backbone interact. energy: 0.050 local terms energy: -150.295798 where: bonds (distance) C4'-P energy: -41.439 bonds (distance) P-C4' energy: -32.462 flat angles C4'-P-C4' energy: -32.435 flat angles P-C4'-P energy: -26.380 tors. eta vs tors. theta energy: -17.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -211.321287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.321287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.321287 (E_RNA) where: Base-Base interactions energy: -94.764 where: short stacking energy: -67.728 Base-Backbone interact. energy: 3.825 local terms energy: -120.382843 where: bonds (distance) C4'-P energy: -30.287 bonds (distance) P-C4' energy: -35.349 flat angles C4'-P-C4' energy: -26.071 flat angles P-C4'-P energy: -27.700 tors. eta vs tors. theta energy: -0.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -185.446243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.446243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.446243 (E_RNA) where: Base-Base interactions energy: -63.097 where: short stacking energy: -57.391 Base-Backbone interact. energy: -0.422 local terms energy: -121.927932 where: bonds (distance) C4'-P energy: -33.812 bonds (distance) P-C4' energy: -39.525 flat angles C4'-P-C4' energy: -25.458 flat angles P-C4'-P energy: -19.775 tors. eta vs tors. theta energy: -3.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -197.134517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.134517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.134517 (E_RNA) where: Base-Base interactions energy: -88.201 where: short stacking energy: -53.519 Base-Backbone interact. energy: -1.423 local terms energy: -107.510363 where: bonds (distance) C4'-P energy: -28.449 bonds (distance) P-C4' energy: -34.671 flat angles C4'-P-C4' energy: -31.679 flat angles P-C4'-P energy: -22.418 tors. eta vs tors. theta energy: 9.706 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: 145 Temperature: 0.900000 Total energy: -726.720410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.720410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.720410 (E_RNA) where: Base-Base interactions energy: -495.330 where: short stacking energy: -207.680 Base-Backbone interact. energy: -0.790 local terms energy: -230.600119 where: bonds (distance) C4'-P energy: -36.641 bonds (distance) P-C4' energy: -45.137 flat angles C4'-P-C4' energy: -44.630 flat angles P-C4'-P energy: -34.668 tors. eta vs tors. theta energy: -69.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -692.020570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.020570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.020570 (E_RNA) where: Base-Base interactions energy: -467.834 where: short stacking energy: -192.232 Base-Backbone interact. energy: 1.454 local terms energy: -225.640248 where: bonds (distance) C4'-P energy: -45.138 bonds (distance) P-C4' energy: -44.852 flat angles C4'-P-C4' energy: -46.944 flat angles P-C4'-P energy: -31.357 tors. eta vs tors. theta energy: -57.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -664.149085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.149085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.149085 (E_RNA) where: Base-Base interactions energy: -442.843 where: short stacking energy: -189.833 Base-Backbone interact. energy: -0.143 local terms energy: -221.163607 where: bonds (distance) C4'-P energy: -38.181 bonds (distance) P-C4' energy: -41.910 flat angles C4'-P-C4' energy: -50.348 flat angles P-C4'-P energy: -30.618 tors. eta vs tors. theta energy: -60.107 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: 4, replica: 4 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -604.253462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.253462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.253462 (E_RNA) where: Base-Base interactions energy: -410.385 where: short stacking energy: -182.983 Base-Backbone interact. energy: -0.577 local terms energy: -193.291225 where: bonds (distance) C4'-P energy: -31.287 bonds (distance) P-C4' energy: -44.627 flat angles C4'-P-C4' energy: -41.443 flat angles P-C4'-P energy: -18.832 tors. eta vs tors. theta energy: -57.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -554.534651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.534651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.534651 (E_RNA) where: Base-Base interactions energy: -353.905 where: short stacking energy: -167.057 Base-Backbone interact. energy: 0.800 local terms energy: -201.429223 where: bonds (distance) C4'-P energy: -40.634 bonds (distance) P-C4' energy: -40.087 flat angles C4'-P-C4' energy: -43.937 flat angles P-C4'-P energy: -24.881 tors. eta vs tors. theta energy: -51.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -499.260028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.260028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.260028 (E_RNA) where: Base-Base interactions energy: -327.265 where: short stacking energy: -149.483 Base-Backbone interact. energy: -0.931 local terms energy: -171.064206 where: bonds (distance) C4'-P energy: -26.872 bonds (distance) P-C4' energy: -38.146 flat angles C4'-P-C4' energy: -39.894 flat angles P-C4'-P energy: -25.873 tors. eta vs tors. theta energy: -40.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -417.483134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.483134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.483134 (E_RNA) where: Base-Base interactions energy: -247.825 where: short stacking energy: -110.589 Base-Backbone interact. energy: -0.670 local terms energy: -168.988592 where: bonds (distance) C4'-P energy: -41.830 bonds (distance) P-C4' energy: -37.844 flat angles C4'-P-C4' energy: -38.576 flat angles P-C4'-P energy: -25.267 tors. eta vs tors. theta energy: -25.471 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: 6 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -205.802486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.802486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.802486 (E_RNA) where: Base-Base interactions energy: -85.858 where: short stacking energy: -61.665 Base-Backbone interact. energy: -1.048 local terms energy: -118.896523 where: bonds (distance) C4'-P energy: -26.933 bonds (distance) P-C4' energy: -40.399 flat angles C4'-P-C4' energy: -30.943 flat angles P-C4'-P energy: -18.209 tors. eta vs tors. theta energy: -2.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -194.499412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.499412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.499412 (E_RNA) where: Base-Base interactions energy: -62.141 where: short stacking energy: -55.500 Base-Backbone interact. energy: -0.068 local terms energy: -132.291068 where: bonds (distance) C4'-P energy: -36.624 bonds (distance) P-C4' energy: -39.693 flat angles C4'-P-C4' energy: -28.443 flat angles P-C4'-P energy: -22.498 tors. eta vs tors. theta energy: -5.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -178.244148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.244148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.244148 (E_RNA) where: Base-Base interactions energy: -63.485 where: short stacking energy: -62.193 Base-Backbone interact. energy: -0.427 local terms energy: -114.332297 where: bonds (distance) C4'-P energy: -27.595 bonds (distance) P-C4' energy: -39.579 flat angles C4'-P-C4' energy: -32.167 flat angles P-C4'-P energy: -14.917 tors. eta vs tors. theta energy: -0.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -720.074496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.074496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.074496 (E_RNA) where: Base-Base interactions energy: -497.668 where: short stacking energy: -218.601 Base-Backbone interact. energy: -0.008 local terms energy: -222.397995 where: bonds (distance) C4'-P energy: -35.694 bonds (distance) P-C4' energy: -39.073 flat angles C4'-P-C4' energy: -45.586 flat angles P-C4'-P energy: -33.224 tors. eta vs tors. theta energy: -68.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -710.336601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.336601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.336601 (E_RNA) where: Base-Base interactions energy: -492.788 where: short stacking energy: -213.549 Base-Backbone interact. energy: -0.450 local terms energy: -217.098510 where: bonds (distance) C4'-P energy: -38.206 bonds (distance) P-C4' energy: -39.021 flat angles C4'-P-C4' energy: -44.920 flat angles P-C4'-P energy: -32.551 tors. eta vs tors. theta energy: -62.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -641.493842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.493842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.493842 (E_RNA) where: Base-Base interactions energy: -431.954 where: short stacking energy: -186.940 Base-Backbone interact. energy: -0.496 local terms energy: -209.044144 where: bonds (distance) C4'-P energy: -38.594 bonds (distance) P-C4' energy: -35.935 flat angles C4'-P-C4' energy: -46.371 flat angles P-C4'-P energy: -22.942 tors. eta vs tors. theta energy: -65.202 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: 4 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -627.250053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.250053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.250053 (E_RNA) where: Base-Base interactions energy: -413.780 where: short stacking energy: -182.264 Base-Backbone interact. energy: -0.513 local terms energy: -212.957300 where: bonds (distance) C4'-P energy: -41.961 bonds (distance) P-C4' energy: -39.722 flat angles C4'-P-C4' energy: -42.747 flat angles P-C4'-P energy: -32.793 tors. eta vs tors. theta energy: -55.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -564.612969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.612969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.612969 (E_RNA) where: Base-Base interactions energy: -360.270 where: short stacking energy: -158.923 Base-Backbone interact. energy: -0.263 local terms energy: -204.079546 where: bonds (distance) C4'-P energy: -37.751 bonds (distance) P-C4' energy: -40.125 flat angles C4'-P-C4' energy: -41.119 flat angles P-C4'-P energy: -32.912 tors. eta vs tors. theta energy: -52.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -488.222066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.222066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.222066 (E_RNA) where: Base-Base interactions energy: -313.179 where: short stacking energy: -149.694 Base-Backbone interact. energy: -0.867 local terms energy: -174.175934 where: bonds (distance) C4'-P energy: -37.568 bonds (distance) P-C4' energy: -26.330 flat angles C4'-P-C4' energy: -38.991 flat angles P-C4'-P energy: -27.109 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: 7, replica: 8 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -471.059377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.059377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.059377 (E_RNA) where: Base-Base interactions energy: -309.616 where: short stacking energy: -135.214 Base-Backbone interact. energy: 0.092 local terms energy: -161.535857 where: bonds (distance) C4'-P energy: -32.465 bonds (distance) P-C4' energy: -33.509 flat angles C4'-P-C4' energy: -36.121 flat angles P-C4'-P energy: -23.168 tors. eta vs tors. theta energy: -36.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -206.284844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.284844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.284844 (E_RNA) where: Base-Base interactions energy: -68.850 where: short stacking energy: -66.611 Base-Backbone interact. energy: -0.554 local terms energy: -136.881476 where: bonds (distance) C4'-P energy: -30.814 bonds (distance) P-C4' energy: -40.331 flat angles C4'-P-C4' energy: -32.668 flat angles P-C4'-P energy: -26.263 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: 2 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -193.583483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.583483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.583483 (E_RNA) where: Base-Base interactions energy: -66.736 where: short stacking energy: -58.041 Base-Backbone interact. energy: -0.899 local terms energy: -125.948170 where: bonds (distance) C4'-P energy: -33.684 bonds (distance) P-C4' energy: -41.403 flat angles C4'-P-C4' energy: -32.421 flat angles P-C4'-P energy: -27.466 tors. eta vs tors. theta energy: 9.027 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: 10, replica: 7 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -199.286194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.286194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.286194 (E_RNA) where: Base-Base interactions energy: -81.466 where: short stacking energy: -53.867 Base-Backbone interact. energy: -2.367 local terms energy: -115.454010 where: bonds (distance) C4'-P energy: -26.310 bonds (distance) P-C4' energy: -44.787 flat angles C4'-P-C4' energy: -25.505 flat angles P-C4'-P energy: -11.427 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: 1, replica: 5 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -724.754312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.754312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.754312 (E_RNA) where: Base-Base interactions energy: -493.646 where: short stacking energy: -213.597 Base-Backbone interact. energy: -0.420 local terms energy: -230.689047 where: bonds (distance) C4'-P energy: -42.780 bonds (distance) P-C4' energy: -41.761 flat angles C4'-P-C4' energy: -51.211 flat angles P-C4'-P energy: -25.983 tors. eta vs tors. theta energy: -68.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -717.518588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.518588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.518588 (E_RNA) where: Base-Base interactions energy: -489.683 where: short stacking energy: -205.489 Base-Backbone interact. energy: -1.183 local terms energy: -226.652109 where: bonds (distance) C4'-P energy: -45.462 bonds (distance) P-C4' energy: -35.506 flat angles C4'-P-C4' energy: -47.923 flat angles P-C4'-P energy: -31.821 tors. eta vs tors. theta energy: -65.939 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: 1 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -657.362890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.362890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.362890 (E_RNA) where: Base-Base interactions energy: -453.133 where: short stacking energy: -188.178 Base-Backbone interact. energy: -2.678 local terms energy: -201.552132 where: bonds (distance) C4'-P energy: -36.827 bonds (distance) P-C4' energy: -38.280 flat angles C4'-P-C4' energy: -45.837 flat angles P-C4'-P energy: -28.554 tors. eta vs tors. theta energy: -52.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -575.484690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.484690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.484690 (E_RNA) where: Base-Base interactions energy: -360.008 where: short stacking energy: -171.464 Base-Backbone interact. energy: -0.348 local terms energy: -215.128568 where: bonds (distance) C4'-P energy: -41.289 bonds (distance) P-C4' energy: -45.001 flat angles C4'-P-C4' energy: -44.757 flat angles P-C4'-P energy: -29.057 tors. eta vs tors. theta energy: -55.025 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: 4 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -586.280949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.280949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.280949 (E_RNA) where: Base-Base interactions energy: -390.625 where: short stacking energy: -178.191 Base-Backbone interact. energy: 2.548 local terms energy: -198.203984 where: bonds (distance) C4'-P energy: -40.820 bonds (distance) P-C4' energy: -29.602 flat angles C4'-P-C4' energy: -42.688 flat angles P-C4'-P energy: -30.234 tors. eta vs tors. theta energy: -54.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -500.652907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.652907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.652907 (E_RNA) where: Base-Base interactions energy: -326.434 where: short stacking energy: -164.813 Base-Backbone interact. energy: -0.441 local terms energy: -173.777662 where: bonds (distance) C4'-P energy: -34.793 bonds (distance) P-C4' energy: -35.823 flat angles C4'-P-C4' energy: -31.757 flat angles P-C4'-P energy: -24.585 tors. eta vs tors. theta energy: -46.820 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: 8 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -459.572595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.572595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.572595 (E_RNA) where: Base-Base interactions energy: -291.219 where: short stacking energy: -137.565 Base-Backbone interact. energy: -1.417 local terms energy: -166.936600 where: bonds (distance) C4'-P energy: -32.117 bonds (distance) P-C4' energy: -33.007 flat angles C4'-P-C4' energy: -41.072 flat angles P-C4'-P energy: -21.037 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: 8, replica: 2 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -221.708324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.708324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.708324 (E_RNA) where: Base-Base interactions energy: -80.040 where: short stacking energy: -64.824 Base-Backbone interact. energy: -0.396 local terms energy: -141.272140 where: bonds (distance) C4'-P energy: -38.155 bonds (distance) P-C4' energy: -34.165 flat angles C4'-P-C4' energy: -30.684 flat angles P-C4'-P energy: -23.747 tors. eta vs tors. theta energy: -14.520 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: 6 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -200.660190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.660190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.660190 (E_RNA) where: Base-Base interactions energy: -65.040 where: short stacking energy: -60.182 Base-Backbone interact. energy: 0.317 local terms energy: -135.937198 where: bonds (distance) C4'-P energy: -46.413 bonds (distance) P-C4' energy: -29.820 flat angles C4'-P-C4' energy: -31.837 flat angles P-C4'-P energy: -18.732 tors. eta vs tors. theta energy: -9.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -185.043158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.043158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.043158 (E_RNA) where: Base-Base interactions energy: -66.433 where: short stacking energy: -53.642 Base-Backbone interact. energy: 1.155 local terms energy: -119.764581 where: bonds (distance) C4'-P energy: -35.345 bonds (distance) P-C4' energy: -33.826 flat angles C4'-P-C4' energy: -36.246 flat angles P-C4'-P energy: -16.610 tors. eta vs tors. theta energy: 2.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -726.946003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.946003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.946003 (E_RNA) where: Base-Base interactions energy: -500.295 where: short stacking energy: -210.453 Base-Backbone interact. energy: -1.025 local terms energy: -225.626162 where: bonds (distance) C4'-P energy: -40.240 bonds (distance) P-C4' energy: -42.522 flat angles C4'-P-C4' energy: -44.324 flat angles P-C4'-P energy: -32.828 tors. eta vs tors. theta energy: -65.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -719.654356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.654356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.654356 (E_RNA) where: Base-Base interactions energy: -501.937 where: short stacking energy: -208.520 Base-Backbone interact. energy: -1.421 local terms energy: -216.296474 where: bonds (distance) C4'-P energy: -41.712 bonds (distance) P-C4' energy: -37.344 flat angles C4'-P-C4' energy: -44.594 flat angles P-C4'-P energy: -28.191 tors. eta vs tors. theta energy: -64.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -689.073974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.073974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.073974 (E_RNA) where: Base-Base interactions energy: -459.767 where: short stacking energy: -201.923 Base-Backbone interact. energy: 1.233 local terms energy: -230.540836 where: bonds (distance) C4'-P energy: -42.731 bonds (distance) P-C4' energy: -36.575 flat angles C4'-P-C4' energy: -49.853 flat angles P-C4'-P energy: -36.193 tors. eta vs tors. theta energy: -65.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -564.450357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.450357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.450357 (E_RNA) where: Base-Base interactions energy: -365.465 where: short stacking energy: -159.023 Base-Backbone interact. energy: 1.575 local terms energy: -200.560118 where: bonds (distance) C4'-P energy: -38.694 bonds (distance) P-C4' energy: -40.412 flat angles C4'-P-C4' energy: -43.048 flat angles P-C4'-P energy: -32.972 tors. eta vs tors. theta energy: -45.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -580.614060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.614060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.614060 (E_RNA) where: Base-Base interactions energy: -384.932 where: short stacking energy: -177.194 Base-Backbone interact. energy: -0.201 local terms energy: -195.481152 where: bonds (distance) C4'-P energy: -38.178 bonds (distance) P-C4' energy: -39.883 flat angles C4'-P-C4' energy: -40.114 flat angles P-C4'-P energy: -28.440 tors. eta vs tors. theta energy: -48.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -506.913133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.913133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.913133 (E_RNA) where: Base-Base interactions energy: -318.398 where: short stacking energy: -154.400 Base-Backbone interact. energy: -0.369 local terms energy: -188.145727 where: bonds (distance) C4'-P energy: -38.401 bonds (distance) P-C4' energy: -41.831 flat angles C4'-P-C4' energy: -39.699 flat angles P-C4'-P energy: -24.306 tors. eta vs tors. theta energy: -43.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -454.942642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.942642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.942642 (E_RNA) where: Base-Base interactions energy: -283.277 where: short stacking energy: -144.161 Base-Backbone interact. energy: -0.456 local terms energy: -171.210004 where: bonds (distance) C4'-P energy: -29.828 bonds (distance) P-C4' energy: -36.528 flat angles C4'-P-C4' energy: -40.278 flat angles P-C4'-P energy: -26.397 tors. eta vs tors. theta energy: -38.179 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: 8, replica: 2 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -215.586920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.586920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.586920 (E_RNA) where: Base-Base interactions energy: -88.544 where: short stacking energy: -60.625 Base-Backbone interact. energy: 2.114 local terms energy: -129.156975 where: bonds (distance) C4'-P energy: -41.405 bonds (distance) P-C4' energy: -38.802 flat angles C4'-P-C4' energy: -26.747 flat angles P-C4'-P energy: -18.738 tors. eta vs tors. theta energy: -3.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -192.024706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.024706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.024706 (E_RNA) where: Base-Base interactions energy: -68.140 where: short stacking energy: -56.220 Base-Backbone interact. energy: -0.734 local terms energy: -123.150976 where: bonds (distance) C4'-P energy: -38.765 bonds (distance) P-C4' energy: -39.835 flat angles C4'-P-C4' energy: -28.215 flat angles P-C4'-P energy: -19.254 tors. eta vs tors. theta energy: 2.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -179.879317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.879317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.879317 (E_RNA) where: Base-Base interactions energy: -67.481 where: short stacking energy: -63.876 Base-Backbone interact. energy: 1.860 local terms energy: -114.258115 where: bonds (distance) C4'-P energy: -33.217 bonds (distance) P-C4' energy: -40.123 flat angles C4'-P-C4' energy: -20.555 flat angles P-C4'-P energy: -22.142 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: 149 Temperature: 0.900000 Total energy: -719.239724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.239724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.239724 (E_RNA) where: Base-Base interactions energy: -497.769 where: short stacking energy: -214.048 Base-Backbone interact. energy: -0.491 local terms energy: -220.979082 where: bonds (distance) C4'-P energy: -41.973 bonds (distance) P-C4' energy: -37.848 flat angles C4'-P-C4' energy: -41.933 flat angles P-C4'-P energy: -34.407 tors. eta vs tors. theta energy: -64.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -682.138738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.138738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.138738 (E_RNA) where: Base-Base interactions energy: -468.942 where: short stacking energy: -201.130 Base-Backbone interact. energy: -0.100 local terms energy: -213.096663 where: bonds (distance) C4'-P energy: -36.453 bonds (distance) P-C4' energy: -35.508 flat angles C4'-P-C4' energy: -47.331 flat angles P-C4'-P energy: -31.018 tors. eta vs tors. theta energy: -62.786 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: 9 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -682.508227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.508227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.508227 (E_RNA) where: Base-Base interactions energy: -458.777 where: short stacking energy: -205.657 Base-Backbone interact. energy: -0.895 local terms energy: -222.835414 where: bonds (distance) C4'-P energy: -33.251 bonds (distance) P-C4' energy: -47.346 flat angles C4'-P-C4' energy: -46.382 flat angles P-C4'-P energy: -29.775 tors. eta vs tors. theta energy: -66.082 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: 4 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -594.775863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.775863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.775863 (E_RNA) where: Base-Base interactions energy: -394.189 where: short stacking energy: -171.518 Base-Backbone interact. energy: -0.220 local terms energy: -200.367104 where: bonds (distance) C4'-P energy: -36.537 bonds (distance) P-C4' energy: -41.475 flat angles C4'-P-C4' energy: -44.432 flat angles P-C4'-P energy: -26.152 tors. eta vs tors. theta energy: -51.770 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: 3 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -567.197753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.197753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.197753 (E_RNA) where: Base-Base interactions energy: -362.731 where: short stacking energy: -164.659 Base-Backbone interact. energy: 0.060 local terms energy: -204.526845 where: bonds (distance) C4'-P energy: -38.398 bonds (distance) P-C4' energy: -39.209 flat angles C4'-P-C4' energy: -47.813 flat angles P-C4'-P energy: -27.626 tors. eta vs tors. theta energy: -51.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -465.292872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.292872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.292872 (E_RNA) where: Base-Base interactions energy: -301.448 where: short stacking energy: -153.199 Base-Backbone interact. energy: -0.769 local terms energy: -163.075661 where: bonds (distance) C4'-P energy: -34.743 bonds (distance) P-C4' energy: -37.077 flat angles C4'-P-C4' energy: -40.838 flat angles P-C4'-P energy: -19.880 tors. eta vs tors. theta energy: -30.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -507.519796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.519796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.519796 (E_RNA) where: Base-Base interactions energy: -341.621 where: short stacking energy: -156.479 Base-Backbone interact. energy: -0.269 local terms energy: -165.629307 where: bonds (distance) C4'-P energy: -30.823 bonds (distance) P-C4' energy: -32.059 flat angles C4'-P-C4' energy: -44.115 flat angles P-C4'-P energy: -24.865 tors. eta vs tors. theta energy: -33.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -215.787391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.787391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.787391 (E_RNA) where: Base-Base interactions energy: -84.317 where: short stacking energy: -79.520 Base-Backbone interact. energy: 0.833 local terms energy: -132.302563 where: bonds (distance) C4'-P energy: -40.007 bonds (distance) P-C4' energy: -26.566 flat angles C4'-P-C4' energy: -29.825 flat angles P-C4'-P energy: -30.696 tors. eta vs tors. theta energy: -5.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -187.965436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.965436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.965436 (E_RNA) where: Base-Base interactions energy: -80.858 where: short stacking energy: -60.933 Base-Backbone interact. energy: -0.598 local terms energy: -106.508736 where: bonds (distance) C4'-P energy: -29.364 bonds (distance) P-C4' energy: -34.325 flat angles C4'-P-C4' energy: -28.327 flat angles P-C4'-P energy: -17.050 tors. eta vs tors. theta energy: 2.558 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: 6 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -188.654820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.654820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.654820 (E_RNA) where: Base-Base interactions energy: -62.598 where: short stacking energy: -55.835 Base-Backbone interact. energy: -0.322 local terms energy: -125.734801 where: bonds (distance) C4'-P energy: -37.513 bonds (distance) P-C4' energy: -33.454 flat angles C4'-P-C4' energy: -28.724 flat angles P-C4'-P energy: -14.020 tors. eta vs tors. theta energy: -12.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -734.186103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.186103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.186103 (E_RNA) where: Base-Base interactions energy: -503.154 where: short stacking energy: -221.656 Base-Backbone interact. energy: -0.872 local terms energy: -230.159430 where: bonds (distance) C4'-P energy: -42.397 bonds (distance) P-C4' energy: -41.756 flat angles C4'-P-C4' energy: -49.696 flat angles P-C4'-P energy: -31.282 tors. eta vs tors. theta energy: -65.030 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: 1 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -680.009959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.009959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.009959 (E_RNA) where: Base-Base interactions energy: -454.334 where: short stacking energy: -205.723 Base-Backbone interact. energy: -0.475 local terms energy: -225.200834 where: bonds (distance) C4'-P energy: -36.860 bonds (distance) P-C4' energy: -44.899 flat angles C4'-P-C4' energy: -45.408 flat angles P-C4'-P energy: -33.536 tors. eta vs tors. theta energy: -64.498 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: 150 Temperature: 1.000000 Total energy: -697.013040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.013040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.013040 (E_RNA) where: Base-Base interactions energy: -464.090 where: short stacking energy: -191.403 Base-Backbone interact. energy: -1.037 local terms energy: -231.885220 where: bonds (distance) C4'-P energy: -41.611 bonds (distance) P-C4' energy: -43.417 flat angles C4'-P-C4' energy: -49.560 flat angles P-C4'-P energy: -32.602 tors. eta vs tors. theta energy: -64.695 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: 4 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -598.887140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.887140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.887140 (E_RNA) where: Base-Base interactions energy: -394.911 where: short stacking energy: -172.699 Base-Backbone interact. energy: -1.138 local terms energy: -202.838160 where: bonds (distance) C4'-P energy: -32.740 bonds (distance) P-C4' energy: -45.680 flat angles C4'-P-C4' energy: -46.158 flat angles P-C4'-P energy: -29.989 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: 5, replica: 3 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -566.905672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.905672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.905672 (E_RNA) where: Base-Base interactions energy: -376.928 where: short stacking energy: -176.401 Base-Backbone interact. energy: -0.667 local terms energy: -189.310573 where: bonds (distance) C4'-P energy: -38.384 bonds (distance) P-C4' energy: -40.125 flat angles C4'-P-C4' energy: -42.348 flat angles P-C4'-P energy: -20.566 tors. eta vs tors. theta energy: -47.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -438.836104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.836104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.836104 (E_RNA) where: Base-Base interactions energy: -279.073 where: short stacking energy: -139.594 Base-Backbone interact. energy: -0.242 local terms energy: -159.521101 where: bonds (distance) C4'-P energy: -27.590 bonds (distance) P-C4' energy: -44.585 flat angles C4'-P-C4' energy: -28.605 flat angles P-C4'-P energy: -18.591 tors. eta vs tors. theta energy: -40.150 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: 10 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -505.481160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.481160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.481160 (E_RNA) where: Base-Base interactions energy: -315.059 where: short stacking energy: -152.744 Base-Backbone interact. energy: 0.269 local terms energy: -190.691088 where: bonds (distance) C4'-P energy: -37.409 bonds (distance) P-C4' energy: -36.868 flat angles C4'-P-C4' energy: -50.497 flat angles P-C4'-P energy: -22.561 tors. eta vs tors. theta energy: -43.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -218.777544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.777544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.777544 (E_RNA) where: Base-Base interactions energy: -89.399 where: short stacking energy: -66.121 Base-Backbone interact. energy: 0.200 local terms energy: -129.578310 where: bonds (distance) C4'-P energy: -33.978 bonds (distance) P-C4' energy: -33.205 flat angles C4'-P-C4' energy: -33.323 flat angles P-C4'-P energy: -16.752 tors. eta vs tors. theta energy: -12.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -193.405152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.405152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.405152 (E_RNA) where: Base-Base interactions energy: -79.716 where: short stacking energy: -47.568 Base-Backbone interact. energy: -0.854 local terms energy: -112.834528 where: bonds (distance) C4'-P energy: -41.486 bonds (distance) P-C4' energy: -33.402 flat angles C4'-P-C4' energy: -26.787 flat angles P-C4'-P energy: -8.367 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: 10, replica: 6 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -181.744353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.744353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.744353 (E_RNA) where: Base-Base interactions energy: -67.770 where: short stacking energy: -64.742 Base-Backbone interact. energy: 3.808 local terms energy: -117.782571 where: bonds (distance) C4'-P energy: -36.393 bonds (distance) P-C4' energy: -36.140 flat angles C4'-P-C4' energy: -27.646 flat angles P-C4'-P energy: -19.425 tors. eta vs tors. theta energy: 1.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -708.656161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.656161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.656161 (E_RNA) where: Base-Base interactions energy: -477.986 where: short stacking energy: -199.605 Base-Backbone interact. energy: -0.752 local terms energy: -229.918465 where: bonds (distance) C4'-P energy: -42.012 bonds (distance) P-C4' energy: -49.382 flat angles C4'-P-C4' energy: -45.710 flat angles P-C4'-P energy: -33.656 tors. eta vs tors. theta energy: -59.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -693.364012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.364012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.364012 (E_RNA) where: Base-Base interactions energy: -470.695 where: short stacking energy: -214.983 Base-Backbone interact. energy: -0.825 local terms energy: -221.844506 where: bonds (distance) C4'-P energy: -37.638 bonds (distance) P-C4' energy: -37.337 flat angles C4'-P-C4' energy: -47.694 flat angles P-C4'-P energy: -32.316 tors. eta vs tors. theta energy: -66.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -670.985831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.985831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.985831 (E_RNA) where: Base-Base interactions energy: -463.715 where: short stacking energy: -201.488 Base-Backbone interact. energy: -0.377 local terms energy: -206.893937 where: bonds (distance) C4'-P energy: -40.353 bonds (distance) P-C4' energy: -38.766 flat angles C4'-P-C4' energy: -37.523 flat angles P-C4'-P energy: -27.935 tors. eta vs tors. theta energy: -62.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -593.270651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.270651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.270651 (E_RNA) where: Base-Base interactions energy: -388.450 where: short stacking energy: -175.149 Base-Backbone interact. energy: -0.346 local terms energy: -204.475315 where: bonds (distance) C4'-P energy: -35.097 bonds (distance) P-C4' energy: -43.319 flat angles C4'-P-C4' energy: -43.292 flat angles P-C4'-P energy: -27.677 tors. eta vs tors. theta energy: -55.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -576.346286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.346286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.346286 (E_RNA) where: Base-Base interactions energy: -379.148 where: short stacking energy: -172.554 Base-Backbone interact. energy: -0.987 local terms energy: -196.211202 where: bonds (distance) C4'-P energy: -40.501 bonds (distance) P-C4' energy: -38.740 flat angles C4'-P-C4' energy: -40.432 flat angles P-C4'-P energy: -25.883 tors. eta vs tors. theta energy: -50.656 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: 10 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -446.077111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.077111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.077111 (E_RNA) where: Base-Base interactions energy: -272.133 where: short stacking energy: -141.849 Base-Backbone interact. energy: -0.283 local terms energy: -173.661072 where: bonds (distance) C4'-P energy: -31.814 bonds (distance) P-C4' energy: -35.650 flat angles C4'-P-C4' energy: -40.841 flat angles P-C4'-P energy: -29.900 tors. eta vs tors. theta energy: -35.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -389.305370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.305370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.305370 (E_RNA) where: Base-Base interactions energy: -258.962 where: short stacking energy: -132.188 Base-Backbone interact. energy: 5.944 local terms energy: -136.286759 where: bonds (distance) C4'-P energy: -28.631 bonds (distance) P-C4' energy: -33.161 flat angles C4'-P-C4' energy: -34.616 flat angles P-C4'-P energy: -12.386 tors. eta vs tors. theta energy: -27.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -223.703659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.703659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.703659 (E_RNA) where: Base-Base interactions energy: -107.127 where: short stacking energy: -66.200 Base-Backbone interact. energy: 0.723 local terms energy: -117.299719 where: bonds (distance) C4'-P energy: -31.818 bonds (distance) P-C4' energy: -37.204 flat angles C4'-P-C4' energy: -27.327 flat angles P-C4'-P energy: -15.302 tors. eta vs tors. theta energy: -5.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -177.469175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.469175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.469175 (E_RNA) where: Base-Base interactions energy: -47.423 where: short stacking energy: -40.133 Base-Backbone interact. energy: -0.705 local terms energy: -129.340418 where: bonds (distance) C4'-P energy: -40.192 bonds (distance) P-C4' energy: -44.110 flat angles C4'-P-C4' energy: -33.969 flat angles P-C4'-P energy: -18.786 tors. eta vs tors. theta energy: 7.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -165.135141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.135141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.135141 (E_RNA) where: Base-Base interactions energy: -58.050 where: short stacking energy: -38.115 Base-Backbone interact. energy: -0.689 local terms energy: -106.396465 where: bonds (distance) C4'-P energy: -31.693 bonds (distance) P-C4' energy: -41.085 flat angles C4'-P-C4' energy: -22.834 flat angles P-C4'-P energy: -16.225 tors. eta vs tors. theta energy: 5.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -717.748545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.748545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.748545 (E_RNA) where: Base-Base interactions energy: -483.545 where: short stacking energy: -211.543 Base-Backbone interact. energy: -0.130 local terms energy: -234.073392 where: bonds (distance) C4'-P energy: -38.449 bonds (distance) P-C4' energy: -44.009 flat angles C4'-P-C4' energy: -49.570 flat angles P-C4'-P energy: -32.926 tors. eta vs tors. theta energy: -69.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -726.707462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.707462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.707462 (E_RNA) where: Base-Base interactions energy: -499.982 where: short stacking energy: -211.396 Base-Backbone interact. energy: 0.061 local terms energy: -226.786268 where: bonds (distance) C4'-P energy: -40.633 bonds (distance) P-C4' energy: -43.678 flat angles C4'-P-C4' energy: -45.016 flat angles P-C4'-P energy: -29.507 tors. eta vs tors. theta energy: -67.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -689.237692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.237692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.237692 (E_RNA) where: Base-Base interactions energy: -483.581 where: short stacking energy: -208.982 Base-Backbone interact. energy: -1.098 local terms energy: -204.558365 where: bonds (distance) C4'-P energy: -37.679 bonds (distance) P-C4' energy: -30.696 flat angles C4'-P-C4' energy: -46.528 flat angles P-C4'-P energy: -29.982 tors. eta vs tors. theta energy: -59.674 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: 4 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -594.694565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.694565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.694565 (E_RNA) where: Base-Base interactions energy: -393.519 where: short stacking energy: -177.959 Base-Backbone interact. energy: -1.447 local terms energy: -199.728317 where: bonds (distance) C4'-P energy: -40.423 bonds (distance) P-C4' energy: -31.368 flat angles C4'-P-C4' energy: -46.207 flat angles P-C4'-P energy: -28.623 tors. eta vs tors. theta energy: -53.108 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: 3 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -566.831047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.831047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.831047 (E_RNA) where: Base-Base interactions energy: -365.667 where: short stacking energy: -161.066 Base-Backbone interact. energy: 0.273 local terms energy: -201.437280 where: bonds (distance) C4'-P energy: -34.526 bonds (distance) P-C4' energy: -43.167 flat angles C4'-P-C4' energy: -42.556 flat angles P-C4'-P energy: -31.671 tors. eta vs tors. theta energy: -49.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -460.403792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.403792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.403792 (E_RNA) where: Base-Base interactions energy: -295.347 where: short stacking energy: -154.003 Base-Backbone interact. energy: -1.199 local terms energy: -163.858003 where: bonds (distance) C4'-P energy: -33.695 bonds (distance) P-C4' energy: -23.900 flat angles C4'-P-C4' energy: -36.950 flat angles P-C4'-P energy: -26.722 tors. eta vs tors. theta energy: -42.591 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: 7, replica: 8 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -342.733225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.733225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.733225 (E_RNA) where: Base-Base interactions energy: -208.064 where: short stacking energy: -91.126 Base-Backbone interact. energy: -0.250 local terms energy: -134.419125 where: bonds (distance) C4'-P energy: -37.628 bonds (distance) P-C4' energy: -34.837 flat angles C4'-P-C4' energy: -35.481 flat angles P-C4'-P energy: -17.625 tors. eta vs tors. theta energy: -8.850 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: 7 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -220.599765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.599765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.599765 (E_RNA) where: Base-Base interactions energy: -90.849 where: short stacking energy: -84.466 Base-Backbone interact. energy: -1.240 local terms energy: -128.510694 where: bonds (distance) C4'-P energy: -33.870 bonds (distance) P-C4' energy: -43.802 flat angles C4'-P-C4' energy: -31.790 flat angles P-C4'-P energy: -8.643 tors. eta vs tors. theta energy: -10.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -196.992076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.992076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.992076 (E_RNA) where: Base-Base interactions energy: -70.250 where: short stacking energy: -62.366 Base-Backbone interact. energy: -0.152 local terms energy: -126.589393 where: bonds (distance) C4'-P energy: -36.982 bonds (distance) P-C4' energy: -41.295 flat angles C4'-P-C4' energy: -33.718 flat angles P-C4'-P energy: -14.916 tors. eta vs tors. theta energy: 0.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -172.728462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.728462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.728462 (E_RNA) where: Base-Base interactions energy: -49.288 where: short stacking energy: -36.997 Base-Backbone interact. energy: -1.116 local terms energy: -122.324394 where: bonds (distance) C4'-P energy: -35.968 bonds (distance) P-C4' energy: -42.509 flat angles C4'-P-C4' energy: -36.050 flat angles P-C4'-P energy: -14.787 tors. eta vs tors. theta energy: 6.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -706.984696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.984696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.984696 (E_RNA) where: Base-Base interactions energy: -475.992 where: short stacking energy: -218.182 Base-Backbone interact. energy: 0.148 local terms energy: -231.140245 where: bonds (distance) C4'-P energy: -38.949 bonds (distance) P-C4' energy: -46.687 flat angles C4'-P-C4' energy: -45.953 flat angles P-C4'-P energy: -32.489 tors. eta vs tors. theta energy: -67.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -719.243738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.243738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.243738 (E_RNA) where: Base-Base interactions energy: -489.837 where: short stacking energy: -217.979 Base-Backbone interact. energy: -1.549 local terms energy: -227.857916 where: bonds (distance) C4'-P energy: -37.973 bonds (distance) P-C4' energy: -45.953 flat angles C4'-P-C4' energy: -41.270 flat angles P-C4'-P energy: -35.583 tors. eta vs tors. theta energy: -67.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -676.065588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.065588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.065588 (E_RNA) where: Base-Base interactions energy: -470.551 where: short stacking energy: -205.353 Base-Backbone interact. energy: -0.154 local terms energy: -205.360459 where: bonds (distance) C4'-P energy: -38.160 bonds (distance) P-C4' energy: -36.407 flat angles C4'-P-C4' energy: -42.146 flat angles P-C4'-P energy: -25.851 tors. eta vs tors. theta energy: -62.796 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: 4 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -615.117824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.117824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.117824 (E_RNA) where: Base-Base interactions energy: -416.980 where: short stacking energy: -182.465 Base-Backbone interact. energy: -0.857 local terms energy: -197.281589 where: bonds (distance) C4'-P energy: -34.403 bonds (distance) P-C4' energy: -40.933 flat angles C4'-P-C4' energy: -45.585 flat angles P-C4'-P energy: -25.069 tors. eta vs tors. theta energy: -51.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -562.165556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.165556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.165556 (E_RNA) where: Base-Base interactions energy: -367.280 where: short stacking energy: -166.317 Base-Backbone interact. energy: -0.545 local terms energy: -194.340175 where: bonds (distance) C4'-P energy: -32.463 bonds (distance) P-C4' energy: -42.608 flat angles C4'-P-C4' energy: -40.059 flat angles P-C4'-P energy: -22.307 tors. eta vs tors. theta energy: -56.903 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: 10 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -481.290124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.290124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.290124 (E_RNA) where: Base-Base interactions energy: -304.538 where: short stacking energy: -128.395 Base-Backbone interact. energy: -0.747 local terms energy: -176.005338 where: bonds (distance) C4'-P energy: -45.094 bonds (distance) P-C4' energy: -28.350 flat angles C4'-P-C4' energy: -36.349 flat angles P-C4'-P energy: -25.965 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: 7, replica: 8 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -330.572998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.572998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.572998 (E_RNA) where: Base-Base interactions energy: -189.935 where: short stacking energy: -90.954 Base-Backbone interact. energy: -0.454 local terms energy: -140.184460 where: bonds (distance) C4'-P energy: -42.521 bonds (distance) P-C4' energy: -42.604 flat angles C4'-P-C4' energy: -32.528 flat angles P-C4'-P energy: -15.652 tors. eta vs tors. theta energy: -6.879 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: 8, replica: 7 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -213.630850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.630850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.630850 (E_RNA) where: Base-Base interactions energy: -69.692 where: short stacking energy: -65.223 Base-Backbone interact. energy: -1.583 local terms energy: -142.355485 where: bonds (distance) C4'-P energy: -38.590 bonds (distance) P-C4' energy: -35.001 flat angles C4'-P-C4' energy: -41.055 flat angles P-C4'-P energy: -22.886 tors. eta vs tors. theta energy: -4.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -200.563038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.563038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.563038 (E_RNA) where: Base-Base interactions energy: -85.550 where: short stacking energy: -68.393 Base-Backbone interact. energy: -1.140 local terms energy: -113.873246 where: bonds (distance) C4'-P energy: -36.134 bonds (distance) P-C4' energy: -24.900 flat angles C4'-P-C4' energy: -33.183 flat angles P-C4'-P energy: -19.514 tors. eta vs tors. theta energy: -0.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -176.055463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.055463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.055463 (E_RNA) where: Base-Base interactions energy: -61.198 where: short stacking energy: -39.981 Base-Backbone interact. energy: 1.738 local terms energy: -116.595410 where: bonds (distance) C4'-P energy: -33.937 bonds (distance) P-C4' energy: -35.231 flat angles C4'-P-C4' energy: -32.927 flat angles P-C4'-P energy: -22.810 tors. eta vs tors. theta energy: 8.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -708.482280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.482280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.482280 (E_RNA) where: Base-Base interactions energy: -479.423 where: short stacking energy: -209.221 Base-Backbone interact. energy: 0.223 local terms energy: -229.281830 where: bonds (distance) C4'-P energy: -39.343 bonds (distance) P-C4' energy: -45.662 flat angles C4'-P-C4' energy: -45.468 flat angles P-C4'-P energy: -35.289 tors. eta vs tors. theta energy: -63.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -725.590506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.590506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.590506 (E_RNA) where: Base-Base interactions energy: -490.533 where: short stacking energy: -200.600 Base-Backbone interact. energy: -0.968 local terms energy: -234.089562 where: bonds (distance) C4'-P energy: -41.078 bonds (distance) P-C4' energy: -46.348 flat angles C4'-P-C4' energy: -48.232 flat angles P-C4'-P energy: -34.455 tors. eta vs tors. theta energy: -63.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -695.120625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.120625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.120625 (E_RNA) where: Base-Base interactions energy: -484.459 where: short stacking energy: -206.479 Base-Backbone interact. energy: -0.277 local terms energy: -210.385563 where: bonds (distance) C4'-P energy: -32.228 bonds (distance) P-C4' energy: -39.127 flat angles C4'-P-C4' energy: -47.623 flat angles P-C4'-P energy: -32.829 tors. eta vs tors. theta energy: -58.579 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: 4 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -606.655401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.655401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.655401 (E_RNA) where: Base-Base interactions energy: -398.384 where: short stacking energy: -185.121 Base-Backbone interact. energy: -1.223 local terms energy: -207.048195 where: bonds (distance) C4'-P energy: -34.213 bonds (distance) P-C4' energy: -37.109 flat angles C4'-P-C4' energy: -42.396 flat angles P-C4'-P energy: -31.720 tors. eta vs tors. theta energy: -61.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -599.125572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.125572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.125572 (E_RNA) where: Base-Base interactions energy: -402.437 where: short stacking energy: -182.369 Base-Backbone interact. energy: 0.547 local terms energy: -197.235390 where: bonds (distance) C4'-P energy: -37.544 bonds (distance) P-C4' energy: -44.151 flat angles C4'-P-C4' energy: -46.115 flat angles P-C4'-P energy: -18.052 tors. eta vs tors. theta energy: -51.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -463.375808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.375808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.375808 (E_RNA) where: Base-Base interactions energy: -296.415 where: short stacking energy: -151.515 Base-Backbone interact. energy: -0.454 local terms energy: -166.506966 where: bonds (distance) C4'-P energy: -25.489 bonds (distance) P-C4' energy: -36.215 flat angles C4'-P-C4' energy: -43.229 flat angles P-C4'-P energy: -21.250 tors. eta vs tors. theta energy: -40.324 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: 8 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -330.301042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.301042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.301042 (E_RNA) where: Base-Base interactions energy: -198.261 where: short stacking energy: -105.911 Base-Backbone interact. energy: -0.977 local terms energy: -131.063292 where: bonds (distance) C4'-P energy: -30.237 bonds (distance) P-C4' energy: -30.625 flat angles C4'-P-C4' energy: -38.967 flat angles P-C4'-P energy: -17.785 tors. eta vs tors. theta energy: -13.450 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: 7 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -204.510325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.510325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.510325 (E_RNA) where: Base-Base interactions energy: -93.320 where: short stacking energy: -73.863 Base-Backbone interact. energy: 0.623 local terms energy: -111.814108 where: bonds (distance) C4'-P energy: -40.587 bonds (distance) P-C4' energy: -35.251 flat angles C4'-P-C4' energy: -16.166 flat angles P-C4'-P energy: -15.014 tors. eta vs tors. theta energy: -4.797 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: 2 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -256.183150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.183150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.183150 (E_RNA) where: Base-Base interactions energy: -117.853 where: short stacking energy: -71.051 Base-Backbone interact. energy: -0.843 local terms energy: -137.486498 where: bonds (distance) C4'-P energy: -41.428 bonds (distance) P-C4' energy: -36.834 flat angles C4'-P-C4' energy: -28.206 flat angles P-C4'-P energy: -19.304 tors. eta vs tors. theta energy: -11.713 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: 6 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -178.082139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.082139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.082139 (E_RNA) where: Base-Base interactions energy: -65.666 where: short stacking energy: -41.470 Base-Backbone interact. energy: 0.644 local terms energy: -113.060027 where: bonds (distance) C4'-P energy: -27.059 bonds (distance) P-C4' energy: -40.311 flat angles C4'-P-C4' energy: -34.046 flat angles P-C4'-P energy: -22.170 tors. eta vs tors. theta energy: 10.526 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: 1, replica: 1 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -688.389449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.389449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.389449 (E_RNA) where: Base-Base interactions energy: -465.117 where: short stacking energy: -206.909 Base-Backbone interact. energy: -1.146 local terms energy: -222.126272 where: bonds (distance) C4'-P energy: -35.691 bonds (distance) P-C4' energy: -41.592 flat angles C4'-P-C4' energy: -47.739 flat angles P-C4'-P energy: -36.465 tors. eta vs tors. theta energy: -60.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -722.975061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.975061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.975061 (E_RNA) where: Base-Base interactions energy: -498.063 where: short stacking energy: -207.228 Base-Backbone interact. energy: -0.834 local terms energy: -224.077524 where: bonds (distance) C4'-P energy: -37.315 bonds (distance) P-C4' energy: -34.899 flat angles C4'-P-C4' energy: -46.430 flat angles P-C4'-P energy: -36.339 tors. eta vs tors. theta energy: -69.095 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: 9 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -691.489031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.489031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.489031 (E_RNA) where: Base-Base interactions energy: -459.271 where: short stacking energy: -186.344 Base-Backbone interact. energy: -0.223 local terms energy: -231.994759 where: bonds (distance) C4'-P energy: -44.617 bonds (distance) P-C4' energy: -46.583 flat angles C4'-P-C4' energy: -44.943 flat angles P-C4'-P energy: -33.091 tors. eta vs tors. theta energy: -62.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -581.262350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.262350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.262350 (E_RNA) where: Base-Base interactions energy: -372.946 where: short stacking energy: -179.021 Base-Backbone interact. energy: -0.759 local terms energy: -207.558117 where: bonds (distance) C4'-P energy: -45.594 bonds (distance) P-C4' energy: -43.771 flat angles C4'-P-C4' energy: -37.610 flat angles P-C4'-P energy: -26.975 tors. eta vs tors. theta energy: -53.608 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: 5, replica: 4 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -567.406006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.406006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.406006 (E_RNA) where: Base-Base interactions energy: -370.551 where: short stacking energy: -170.964 Base-Backbone interact. energy: -0.202 local terms energy: -196.652883 where: bonds (distance) C4'-P energy: -33.237 bonds (distance) P-C4' energy: -34.241 flat angles C4'-P-C4' energy: -43.452 flat angles P-C4'-P energy: -26.431 tors. eta vs tors. theta energy: -59.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -447.533579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.533579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.533579 (E_RNA) where: Base-Base interactions energy: -281.717 where: short stacking energy: -133.886 Base-Backbone interact. energy: -1.385 local terms energy: -164.432255 where: bonds (distance) C4'-P energy: -35.656 bonds (distance) P-C4' energy: -39.444 flat angles C4'-P-C4' energy: -34.660 flat angles P-C4'-P energy: -22.289 tors. eta vs tors. theta energy: -32.383 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: 8 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -343.242274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.242274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.242274 (E_RNA) where: Base-Base interactions energy: -213.039 where: short stacking energy: -113.678 Base-Backbone interact. energy: 0.937 local terms energy: -131.140280 where: bonds (distance) C4'-P energy: -30.287 bonds (distance) P-C4' energy: -37.281 flat angles C4'-P-C4' energy: -20.736 flat angles P-C4'-P energy: -26.475 tors. eta vs tors. theta energy: -16.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -251.188153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.188153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.188153 (E_RNA) where: Base-Base interactions energy: -135.131 where: short stacking energy: -76.529 Base-Backbone interact. energy: 1.351 local terms energy: -117.407941 where: bonds (distance) C4'-P energy: -40.810 bonds (distance) P-C4' energy: -40.239 flat angles C4'-P-C4' energy: -30.652 flat angles P-C4'-P energy: -9.108 tors. eta vs tors. theta energy: 3.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -223.284327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.284327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.284327 (E_RNA) where: Base-Base interactions energy: -104.876 where: short stacking energy: -52.013 Base-Backbone interact. energy: -0.669 local terms energy: -117.739669 where: bonds (distance) C4'-P energy: -27.090 bonds (distance) P-C4' energy: -40.092 flat angles C4'-P-C4' energy: -35.772 flat angles P-C4'-P energy: -17.441 tors. eta vs tors. theta energy: 2.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -179.028538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.028538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.028538 (E_RNA) where: Base-Base interactions energy: -53.010 where: short stacking energy: -48.839 Base-Backbone interact. energy: 1.051 local terms energy: -127.069314 where: bonds (distance) C4'-P energy: -31.894 bonds (distance) P-C4' energy: -33.263 flat angles C4'-P-C4' energy: -30.843 flat angles P-C4'-P energy: -22.820 tors. eta vs tors. theta energy: -8.250 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: 1, replica: 1 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -704.096382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.096382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.096382 (E_RNA) where: Base-Base interactions energy: -465.076 where: short stacking energy: -218.546 Base-Backbone interact. energy: -0.595 local terms energy: -238.424975 where: bonds (distance) C4'-P energy: -43.181 bonds (distance) P-C4' energy: -45.892 flat angles C4'-P-C4' energy: -45.080 flat angles P-C4'-P energy: -37.145 tors. eta vs tors. theta energy: -67.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -719.125961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.125961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.125961 (E_RNA) where: Base-Base interactions energy: -490.255 where: short stacking energy: -210.237 Base-Backbone interact. energy: -1.459 local terms energy: -227.412819 where: bonds (distance) C4'-P energy: -40.134 bonds (distance) P-C4' energy: -43.489 flat angles C4'-P-C4' energy: -44.612 flat angles P-C4'-P energy: -37.165 tors. eta vs tors. theta energy: -62.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -688.549258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.549258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.549258 (E_RNA) where: Base-Base interactions energy: -475.184 where: short stacking energy: -195.230 Base-Backbone interact. energy: -1.218 local terms energy: -212.146958 where: bonds (distance) C4'-P energy: -46.633 bonds (distance) P-C4' energy: -35.480 flat angles C4'-P-C4' energy: -40.795 flat angles P-C4'-P energy: -32.617 tors. eta vs tors. theta energy: -56.622 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: 156 Temperature: 1.050000 Total energy: -574.547603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.547603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.547603 (E_RNA) where: Base-Base interactions energy: -380.808 where: short stacking energy: -198.388 Base-Backbone interact. energy: -0.216 local terms energy: -193.524173 where: bonds (distance) C4'-P energy: -36.787 bonds (distance) P-C4' energy: -37.484 flat angles C4'-P-C4' energy: -34.759 flat angles P-C4'-P energy: -27.434 tors. eta vs tors. theta energy: -57.061 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: 156 Temperature: 1.100000 Total energy: -580.008036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.008036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.008036 (E_RNA) where: Base-Base interactions energy: -380.142 where: short stacking energy: -162.386 Base-Backbone interact. energy: -1.251 local terms energy: -198.615119 where: bonds (distance) C4'-P energy: -36.395 bonds (distance) P-C4' energy: -40.095 flat angles C4'-P-C4' energy: -44.157 flat angles P-C4'-P energy: -24.377 tors. eta vs tors. theta energy: -53.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -445.177449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.177449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.177449 (E_RNA) where: Base-Base interactions energy: -287.044 where: short stacking energy: -118.722 Base-Backbone interact. energy: -0.191 local terms energy: -157.942097 where: bonds (distance) C4'-P energy: -28.058 bonds (distance) P-C4' energy: -32.654 flat angles C4'-P-C4' energy: -40.924 flat angles P-C4'-P energy: -28.816 tors. eta vs tors. theta energy: -27.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -397.448622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.448622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.448622 (E_RNA) where: Base-Base interactions energy: -231.322 where: short stacking energy: -112.686 Base-Backbone interact. energy: -1.874 local terms energy: -164.252559 where: bonds (distance) C4'-P energy: -38.253 bonds (distance) P-C4' energy: -39.240 flat angles C4'-P-C4' energy: -36.669 flat angles P-C4'-P energy: -27.268 tors. eta vs tors. theta energy: -22.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -289.320712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.320712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.320712 (E_RNA) where: Base-Base interactions energy: -138.054 where: short stacking energy: -76.467 Base-Backbone interact. energy: -1.646 local terms energy: -149.620891 where: bonds (distance) C4'-P energy: -35.964 bonds (distance) P-C4' energy: -40.332 flat angles C4'-P-C4' energy: -36.210 flat angles P-C4'-P energy: -24.964 tors. eta vs tors. theta energy: -12.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -201.173605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.173605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.173605 (E_RNA) where: Base-Base interactions energy: -70.855 where: short stacking energy: -64.036 Base-Backbone interact. energy: 0.052 local terms energy: -130.370115 where: bonds (distance) C4'-P energy: -38.747 bonds (distance) P-C4' energy: -33.227 flat angles C4'-P-C4' energy: -29.011 flat angles P-C4'-P energy: -28.010 tors. eta vs tors. theta energy: -1.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -171.959321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.959321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.959321 (E_RNA) where: Base-Base interactions energy: -54.389 where: short stacking energy: -43.515 Base-Backbone interact. energy: -0.373 local terms energy: -117.197520 where: bonds (distance) C4'-P energy: -37.188 bonds (distance) P-C4' energy: -43.884 flat angles C4'-P-C4' energy: -25.380 flat angles P-C4'-P energy: -17.590 tors. eta vs tors. theta energy: 6.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -704.979938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.979938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.979938 (E_RNA) where: Base-Base interactions energy: -482.049 where: short stacking energy: -213.273 Base-Backbone interact. energy: -0.146 local terms energy: -222.784648 where: bonds (distance) C4'-P energy: -44.937 bonds (distance) P-C4' energy: -38.648 flat angles C4'-P-C4' energy: -45.366 flat angles P-C4'-P energy: -29.178 tors. eta vs tors. theta energy: -64.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -673.547899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.547899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.547899 (E_RNA) where: Base-Base interactions energy: -459.627 where: short stacking energy: -201.424 Base-Backbone interact. energy: -1.035 local terms energy: -212.885801 where: bonds (distance) C4'-P energy: -42.059 bonds (distance) P-C4' energy: -39.259 flat angles C4'-P-C4' energy: -45.605 flat angles P-C4'-P energy: -27.948 tors. eta vs tors. theta energy: -58.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -705.604611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.604611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.604611 (E_RNA) where: Base-Base interactions energy: -478.691 where: short stacking energy: -186.305 Base-Backbone interact. energy: -0.623 local terms energy: -226.291330 where: bonds (distance) C4'-P energy: -40.466 bonds (distance) P-C4' energy: -43.065 flat angles C4'-P-C4' energy: -46.630 flat angles P-C4'-P energy: -33.163 tors. eta vs tors. theta energy: -62.967 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: 4 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -574.373681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.373681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.373681 (E_RNA) where: Base-Base interactions energy: -386.754 where: short stacking energy: -173.552 Base-Backbone interact. energy: 0.453 local terms energy: -188.072401 where: bonds (distance) C4'-P energy: -36.682 bonds (distance) P-C4' energy: -32.218 flat angles C4'-P-C4' energy: -33.420 flat angles P-C4'-P energy: -28.414 tors. eta vs tors. theta energy: -57.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -553.334735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.334735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.334735 (E_RNA) where: Base-Base interactions energy: -357.394 where: short stacking energy: -166.309 Base-Backbone interact. energy: -1.121 local terms energy: -194.819629 where: bonds (distance) C4'-P energy: -33.758 bonds (distance) P-C4' energy: -38.243 flat angles C4'-P-C4' energy: -42.213 flat angles P-C4'-P energy: -27.198 tors. eta vs tors. theta energy: -53.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -453.087206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.087206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.087206 (E_RNA) where: Base-Base interactions energy: -271.939 where: short stacking energy: -124.192 Base-Backbone interact. energy: -0.731 local terms energy: -180.417271 where: bonds (distance) C4'-P energy: -37.717 bonds (distance) P-C4' energy: -39.386 flat angles C4'-P-C4' energy: -46.939 flat angles P-C4'-P energy: -26.658 tors. eta vs tors. theta energy: -29.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -401.474402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.474402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.474402 (E_RNA) where: Base-Base interactions energy: -242.573 where: short stacking energy: -109.338 Base-Backbone interact. energy: 0.047 local terms energy: -158.948264 where: bonds (distance) C4'-P energy: -41.007 bonds (distance) P-C4' energy: -35.963 flat angles C4'-P-C4' energy: -35.678 flat angles P-C4'-P energy: -30.751 tors. eta vs tors. theta energy: -15.550 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: 2 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -275.320904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.320904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.320904 (E_RNA) where: Base-Base interactions energy: -120.015 where: short stacking energy: -80.566 Base-Backbone interact. energy: -0.588 local terms energy: -154.717767 where: bonds (distance) C4'-P energy: -37.227 bonds (distance) P-C4' energy: -38.888 flat angles C4'-P-C4' energy: -39.893 flat angles P-C4'-P energy: -23.976 tors. eta vs tors. theta energy: -14.734 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: 7 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -200.532992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.532992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.532992 (E_RNA) where: Base-Base interactions energy: -77.351 where: short stacking energy: -59.504 Base-Backbone interact. energy: -0.946 local terms energy: -122.235543 where: bonds (distance) C4'-P energy: -38.201 bonds (distance) P-C4' energy: -30.551 flat angles C4'-P-C4' energy: -32.384 flat angles P-C4'-P energy: -22.208 tors. eta vs tors. theta energy: 1.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -172.215641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.215641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.215641 (E_RNA) where: Base-Base interactions energy: -69.952 where: short stacking energy: -34.858 Base-Backbone interact. energy: 0.876 local terms energy: -103.139036 where: bonds (distance) C4'-P energy: -31.215 bonds (distance) P-C4' energy: -36.389 flat angles C4'-P-C4' energy: -24.269 flat angles P-C4'-P energy: -15.494 tors. eta vs tors. theta energy: 4.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -719.100934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.100934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.100934 (E_RNA) where: Base-Base interactions energy: -487.808 where: short stacking energy: -217.672 Base-Backbone interact. energy: -0.281 local terms energy: -231.011817 where: bonds (distance) C4'-P energy: -43.206 bonds (distance) P-C4' energy: -44.516 flat angles C4'-P-C4' energy: -42.550 flat angles P-C4'-P energy: -34.123 tors. eta vs tors. theta energy: -66.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -705.073263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.073263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.073263 (E_RNA) where: Base-Base interactions energy: -481.588 where: short stacking energy: -201.870 Base-Backbone interact. energy: -0.248 local terms energy: -223.236538 where: bonds (distance) C4'-P energy: -38.880 bonds (distance) P-C4' energy: -38.247 flat angles C4'-P-C4' energy: -46.381 flat angles P-C4'-P energy: -36.404 tors. eta vs tors. theta energy: -63.324 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: 3, replica: 5 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -723.956767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.956767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.956767 (E_RNA) where: Base-Base interactions energy: -487.836 where: short stacking energy: -206.381 Base-Backbone interact. energy: -1.133 local terms energy: -234.987985 where: bonds (distance) C4'-P energy: -40.682 bonds (distance) P-C4' energy: -44.347 flat angles C4'-P-C4' energy: -52.549 flat angles P-C4'-P energy: -30.563 tors. eta vs tors. theta energy: -66.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -604.797372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.797372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.797372 (E_RNA) where: Base-Base interactions energy: -404.841 where: short stacking energy: -187.642 Base-Backbone interact. energy: 0.451 local terms energy: -200.406709 where: bonds (distance) C4'-P energy: -35.587 bonds (distance) P-C4' energy: -32.176 flat angles C4'-P-C4' energy: -40.485 flat angles P-C4'-P energy: -28.996 tors. eta vs tors. theta energy: -63.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -574.635499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.635499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.635499 (E_RNA) where: Base-Base interactions energy: -387.459 where: short stacking energy: -177.811 Base-Backbone interact. energy: 0.180 local terms energy: -187.356145 where: bonds (distance) C4'-P energy: -33.901 bonds (distance) P-C4' energy: -42.758 flat angles C4'-P-C4' energy: -40.878 flat angles P-C4'-P energy: -19.528 tors. eta vs tors. theta energy: -50.291 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: 10 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -440.967440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.967440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.967440 (E_RNA) where: Base-Base interactions energy: -263.804 where: short stacking energy: -136.645 Base-Backbone interact. energy: -1.530 local terms energy: -175.633848 where: bonds (distance) C4'-P energy: -41.134 bonds (distance) P-C4' energy: -37.952 flat angles C4'-P-C4' energy: -40.186 flat angles P-C4'-P energy: -26.281 tors. eta vs tors. theta energy: -30.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -399.330410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.330410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.330410 (E_RNA) where: Base-Base interactions energy: -239.253 where: short stacking energy: -125.885 Base-Backbone interact. energy: -0.533 local terms energy: -159.544146 where: bonds (distance) C4'-P energy: -30.006 bonds (distance) P-C4' energy: -37.756 flat angles C4'-P-C4' energy: -34.971 flat angles P-C4'-P energy: -23.082 tors. eta vs tors. theta energy: -33.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -258.386568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.386568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.386568 (E_RNA) where: Base-Base interactions energy: -128.702 where: short stacking energy: -81.151 Base-Backbone interact. energy: -1.104 local terms energy: -128.580483 where: bonds (distance) C4'-P energy: -39.308 bonds (distance) P-C4' energy: -33.890 flat angles C4'-P-C4' energy: -30.063 flat angles P-C4'-P energy: -14.977 tors. eta vs tors. theta energy: -10.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -191.594370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.594370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.594370 (E_RNA) where: Base-Base interactions energy: -63.202 where: short stacking energy: -55.675 Base-Backbone interact. energy: -2.297 local terms energy: -126.094923 where: bonds (distance) C4'-P energy: -40.070 bonds (distance) P-C4' energy: -40.805 flat angles C4'-P-C4' energy: -36.794 flat angles P-C4'-P energy: -15.580 tors. eta vs tors. theta energy: 7.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -170.919014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.919014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.919014 (E_RNA) where: Base-Base interactions energy: -63.361 where: short stacking energy: -51.353 Base-Backbone interact. energy: 1.311 local terms energy: -108.868663 where: bonds (distance) C4'-P energy: -31.929 bonds (distance) P-C4' energy: -40.797 flat angles C4'-P-C4' energy: -29.975 flat angles P-C4'-P energy: -13.678 tors. eta vs tors. theta energy: 7.511 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: 1 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -706.337649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.337649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.337649 (E_RNA) where: Base-Base interactions energy: -468.072 where: short stacking energy: -215.571 Base-Backbone interact. energy: -1.448 local terms energy: -236.817862 where: bonds (distance) C4'-P energy: -40.138 bonds (distance) P-C4' energy: -45.716 flat angles C4'-P-C4' energy: -52.422 flat angles P-C4'-P energy: -31.437 tors. eta vs tors. theta energy: -67.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -743.003848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.003848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.003848 (E_RNA) where: Base-Base interactions energy: -514.348 where: short stacking energy: -211.606 Base-Backbone interact. energy: -0.884 local terms energy: -227.771761 where: bonds (distance) C4'-P energy: -36.624 bonds (distance) P-C4' energy: -44.323 flat angles C4'-P-C4' energy: -48.570 flat angles P-C4'-P energy: -34.411 tors. eta vs tors. theta energy: -63.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -673.673011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.673011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.673011 (E_RNA) where: Base-Base interactions energy: -464.018 where: short stacking energy: -201.902 Base-Backbone interact. energy: -0.232 local terms energy: -209.422794 where: bonds (distance) C4'-P energy: -43.226 bonds (distance) P-C4' energy: -39.269 flat angles C4'-P-C4' energy: -42.158 flat angles P-C4'-P energy: -25.803 tors. eta vs tors. theta energy: -58.967 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: 4 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -631.090832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.090832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.090832 (E_RNA) where: Base-Base interactions energy: -422.959 where: short stacking energy: -200.638 Base-Backbone interact. energy: -0.102 local terms energy: -208.030242 where: bonds (distance) C4'-P energy: -35.209 bonds (distance) P-C4' energy: -41.398 flat angles C4'-P-C4' energy: -44.665 flat angles P-C4'-P energy: -27.943 tors. eta vs tors. theta energy: -58.815 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: 3 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -581.221793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.221793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.221793 (E_RNA) where: Base-Base interactions energy: -387.654 where: short stacking energy: -168.162 Base-Backbone interact. energy: -0.438 local terms energy: -193.130338 where: bonds (distance) C4'-P energy: -36.676 bonds (distance) P-C4' energy: -41.035 flat angles C4'-P-C4' energy: -38.642 flat angles P-C4'-P energy: -28.634 tors. eta vs tors. theta energy: -48.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -436.370035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.370035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.370035 (E_RNA) where: Base-Base interactions energy: -273.405 where: short stacking energy: -132.308 Base-Backbone interact. energy: -1.352 local terms energy: -161.613103 where: bonds (distance) C4'-P energy: -27.488 bonds (distance) P-C4' energy: -36.495 flat angles C4'-P-C4' energy: -32.455 flat angles P-C4'-P energy: -28.587 tors. eta vs tors. theta energy: -36.588 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: 8 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -408.084861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.084861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.084861 (E_RNA) where: Base-Base interactions energy: -238.045 where: short stacking energy: -131.703 Base-Backbone interact. energy: -0.283 local terms energy: -169.756771 where: bonds (distance) C4'-P energy: -35.704 bonds (distance) P-C4' energy: -40.034 flat angles C4'-P-C4' energy: -42.316 flat angles P-C4'-P energy: -20.706 tors. eta vs tors. theta energy: -30.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -265.138596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.138596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.138596 (E_RNA) where: Base-Base interactions energy: -138.527 where: short stacking energy: -80.167 Base-Backbone interact. energy: -0.922 local terms energy: -125.689485 where: bonds (distance) C4'-P energy: -31.794 bonds (distance) P-C4' energy: -40.145 flat angles C4'-P-C4' energy: -36.220 flat angles P-C4'-P energy: -17.809 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: 6 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -191.243842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.243842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.243842 (E_RNA) where: Base-Base interactions energy: -58.197 where: short stacking energy: -55.878 Base-Backbone interact. energy: -0.504 local terms energy: -132.543152 where: bonds (distance) C4'-P energy: -35.519 bonds (distance) P-C4' energy: -47.058 flat angles C4'-P-C4' energy: -32.387 flat angles P-C4'-P energy: -26.387 tors. eta vs tors. theta energy: 8.807 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: 7 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -182.404997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.404997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.404997 (E_RNA) where: Base-Base interactions energy: -65.571 where: short stacking energy: -60.311 Base-Backbone interact. energy: -0.258 local terms energy: -116.576169 where: bonds (distance) C4'-P energy: -32.364 bonds (distance) P-C4' energy: -44.765 flat angles C4'-P-C4' energy: -28.795 flat angles P-C4'-P energy: -15.610 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: 5 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -743.999958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.999958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.999958 (E_RNA) where: Base-Base interactions energy: -506.577 where: short stacking energy: -216.907 Base-Backbone interact. energy: -1.311 local terms energy: -236.111977 where: bonds (distance) C4'-P energy: -41.493 bonds (distance) P-C4' energy: -43.005 flat angles C4'-P-C4' energy: -50.277 flat angles P-C4'-P energy: -32.690 tors. eta vs tors. theta energy: -68.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -690.450631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.450631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.450631 (E_RNA) where: Base-Base interactions energy: -468.168 where: short stacking energy: -211.200 Base-Backbone interact. energy: -0.403 local terms energy: -221.879292 where: bonds (distance) C4'-P energy: -43.180 bonds (distance) P-C4' energy: -41.818 flat angles C4'-P-C4' energy: -39.991 flat angles P-C4'-P energy: -29.558 tors. eta vs tors. theta energy: -67.331 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: 3, replica: 9 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -678.483091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.483091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.483091 (E_RNA) where: Base-Base interactions energy: -473.550 where: short stacking energy: -196.323 Base-Backbone interact. energy: 1.833 local terms energy: -206.766212 where: bonds (distance) C4'-P energy: -38.540 bonds (distance) P-C4' energy: -41.217 flat angles C4'-P-C4' energy: -46.648 flat angles P-C4'-P energy: -27.208 tors. eta vs tors. theta energy: -53.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -593.343300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.343300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.343300 (E_RNA) where: Base-Base interactions energy: -373.270 where: short stacking energy: -168.253 Base-Backbone interact. energy: -0.897 local terms energy: -219.176665 where: bonds (distance) C4'-P energy: -47.108 bonds (distance) P-C4' energy: -39.079 flat angles C4'-P-C4' energy: -45.734 flat angles P-C4'-P energy: -27.938 tors. eta vs tors. theta energy: -59.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -589.452525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.452525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.452525 (E_RNA) where: Base-Base interactions energy: -388.487 where: short stacking energy: -182.187 Base-Backbone interact. energy: -0.284 local terms energy: -200.681739 where: bonds (distance) C4'-P energy: -35.498 bonds (distance) P-C4' energy: -37.191 flat angles C4'-P-C4' energy: -40.082 flat angles P-C4'-P energy: -30.558 tors. eta vs tors. theta energy: -57.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -427.115543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.115543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.115543 (E_RNA) where: Base-Base interactions energy: -252.946 where: short stacking energy: -120.531 Base-Backbone interact. energy: -1.625 local terms energy: -172.544443 where: bonds (distance) C4'-P energy: -42.855 bonds (distance) P-C4' energy: -40.144 flat angles C4'-P-C4' energy: -41.118 flat angles P-C4'-P energy: -19.518 tors. eta vs tors. theta energy: -28.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -401.320459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.320459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.320459 (E_RNA) where: Base-Base interactions energy: -239.180 where: short stacking energy: -118.864 Base-Backbone interact. energy: -0.282 local terms energy: -161.858080 where: bonds (distance) C4'-P energy: -29.793 bonds (distance) P-C4' energy: -36.594 flat angles C4'-P-C4' energy: -38.101 flat angles P-C4'-P energy: -21.124 tors. eta vs tors. theta energy: -36.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -248.324177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.324177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.324177 (E_RNA) where: Base-Base interactions energy: -124.933 where: short stacking energy: -57.042 Base-Backbone interact. energy: -1.411 local terms energy: -121.980728 where: bonds (distance) C4'-P energy: -22.359 bonds (distance) P-C4' energy: -40.985 flat angles C4'-P-C4' energy: -30.497 flat angles P-C4'-P energy: -29.237 tors. eta vs tors. theta energy: 1.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -220.311559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.311559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.311559 (E_RNA) where: Base-Base interactions energy: -89.073 where: short stacking energy: -65.740 Base-Backbone interact. energy: -0.956 local terms energy: -130.282635 where: bonds (distance) C4'-P energy: -31.441 bonds (distance) P-C4' energy: -37.619 flat angles C4'-P-C4' energy: -33.562 flat angles P-C4'-P energy: -27.822 tors. eta vs tors. theta energy: 0.161 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: 6 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -179.924102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.924102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.924102 (E_RNA) where: Base-Base interactions energy: -54.255 where: short stacking energy: -47.997 Base-Backbone interact. energy: -0.445 local terms energy: -125.225050 where: bonds (distance) C4'-P energy: -39.190 bonds (distance) P-C4' energy: -44.402 flat angles C4'-P-C4' energy: -30.128 flat angles P-C4'-P energy: -16.433 tors. eta vs tors. theta energy: 4.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -740.816659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.816659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.816659 (E_RNA) where: Base-Base interactions energy: -511.940 where: short stacking energy: -210.035 Base-Backbone interact. energy: -1.496 local terms energy: -227.380837 where: bonds (distance) C4'-P energy: -40.693 bonds (distance) P-C4' energy: -41.893 flat angles C4'-P-C4' energy: -43.831 flat angles P-C4'-P energy: -32.876 tors. eta vs tors. theta energy: -68.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -687.871117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.871117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.871117 (E_RNA) where: Base-Base interactions energy: -465.569 where: short stacking energy: -207.799 Base-Backbone interact. energy: -0.141 local terms energy: -222.160762 where: bonds (distance) C4'-P energy: -36.726 bonds (distance) P-C4' energy: -39.903 flat angles C4'-P-C4' energy: -46.100 flat angles P-C4'-P energy: -36.004 tors. eta vs tors. theta energy: -63.428 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: 9 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -685.960345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.960345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.960345 (E_RNA) where: Base-Base interactions energy: -472.515 where: short stacking energy: -190.500 Base-Backbone interact. energy: -0.123 local terms energy: -213.322668 where: bonds (distance) C4'-P energy: -42.204 bonds (distance) P-C4' energy: -41.635 flat angles C4'-P-C4' energy: -42.415 flat angles P-C4'-P energy: -25.759 tors. eta vs tors. theta energy: -61.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -601.637030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.637030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.637030 (E_RNA) where: Base-Base interactions energy: -399.990 where: short stacking energy: -193.388 Base-Backbone interact. energy: 0.228 local terms energy: -201.875660 where: bonds (distance) C4'-P energy: -32.012 bonds (distance) P-C4' energy: -42.267 flat angles C4'-P-C4' energy: -44.895 flat angles P-C4'-P energy: -30.823 tors. eta vs tors. theta energy: -51.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -570.656264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.656264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.656264 (E_RNA) where: Base-Base interactions energy: -385.162 where: short stacking energy: -174.049 Base-Backbone interact. energy: -0.474 local terms energy: -185.020017 where: bonds (distance) C4'-P energy: -29.046 bonds (distance) P-C4' energy: -38.426 flat angles C4'-P-C4' energy: -32.144 flat angles P-C4'-P energy: -29.723 tors. eta vs tors. theta energy: -55.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -438.656131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.656131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.656131 (E_RNA) where: Base-Base interactions energy: -286.746 where: short stacking energy: -137.539 Base-Backbone interact. energy: -0.472 local terms energy: -151.438873 where: bonds (distance) C4'-P energy: -32.687 bonds (distance) P-C4' energy: -32.972 flat angles C4'-P-C4' energy: -33.029 flat angles P-C4'-P energy: -18.672 tors. eta vs tors. theta energy: -34.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -286.607521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.607521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.607521 (E_RNA) where: Base-Base interactions energy: -155.383 where: short stacking energy: -73.218 Base-Backbone interact. energy: -0.692 local terms energy: -130.532374 where: bonds (distance) C4'-P energy: -32.977 bonds (distance) P-C4' energy: -33.474 flat angles C4'-P-C4' energy: -40.192 flat angles P-C4'-P energy: -17.401 tors. eta vs tors. theta energy: -6.490 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: 2 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -306.692328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.692328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.692328 (E_RNA) where: Base-Base interactions energy: -186.707 where: short stacking energy: -99.587 Base-Backbone interact. energy: 0.667 local terms energy: -120.651859 where: bonds (distance) C4'-P energy: -25.557 bonds (distance) P-C4' energy: -37.278 flat angles C4'-P-C4' energy: -33.709 flat angles P-C4'-P energy: -17.166 tors. eta vs tors. theta energy: -6.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -179.761403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.761403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.761403 (E_RNA) where: Base-Base interactions energy: -82.843 where: short stacking energy: -56.829 Base-Backbone interact. energy: -0.408 local terms energy: -96.510429 where: bonds (distance) C4'-P energy: -25.550 bonds (distance) P-C4' energy: -25.129 flat angles C4'-P-C4' energy: -37.395 flat angles P-C4'-P energy: -17.175 tors. eta vs tors. theta energy: 8.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -186.523867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.523867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.523867 (E_RNA) where: Base-Base interactions energy: -66.514 where: short stacking energy: -50.293 Base-Backbone interact. energy: -0.064 local terms energy: -119.945468 where: bonds (distance) C4'-P energy: -37.676 bonds (distance) P-C4' energy: -35.327 flat angles C4'-P-C4' energy: -24.195 flat angles P-C4'-P energy: -19.454 tors. eta vs tors. theta energy: -3.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -741.309598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.309598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.309598 (E_RNA) where: Base-Base interactions energy: -515.134 where: short stacking energy: -220.216 Base-Backbone interact. energy: -0.273 local terms energy: -225.902475 where: bonds (distance) C4'-P energy: -40.254 bonds (distance) P-C4' energy: -38.009 flat angles C4'-P-C4' energy: -44.930 flat angles P-C4'-P energy: -36.086 tors. eta vs tors. theta energy: -66.622 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: 1 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -688.315026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.315026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.315026 (E_RNA) where: Base-Base interactions energy: -477.875 where: short stacking energy: -208.019 Base-Backbone interact. energy: -0.171 local terms energy: -210.269527 where: bonds (distance) C4'-P energy: -38.895 bonds (distance) P-C4' energy: -35.749 flat angles C4'-P-C4' energy: -45.313 flat angles P-C4'-P energy: -32.110 tors. eta vs tors. theta energy: -58.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -600.562487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.562487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.562487 (E_RNA) where: Base-Base interactions energy: -394.670 where: short stacking energy: -184.432 Base-Backbone interact. energy: -0.211 local terms energy: -205.681601 where: bonds (distance) C4'-P energy: -35.063 bonds (distance) P-C4' energy: -36.628 flat angles C4'-P-C4' energy: -43.191 flat angles P-C4'-P energy: -29.895 tors. eta vs tors. theta energy: -60.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -676.698933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.698933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.698933 (E_RNA) where: Base-Base interactions energy: -461.023 where: short stacking energy: -191.069 Base-Backbone interact. energy: -1.110 local terms energy: -214.566775 where: bonds (distance) C4'-P energy: -41.221 bonds (distance) P-C4' energy: -39.400 flat angles C4'-P-C4' energy: -43.642 flat angles P-C4'-P energy: -30.501 tors. eta vs tors. theta energy: -59.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -573.516337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.516337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.516337 (E_RNA) where: Base-Base interactions energy: -357.586 where: short stacking energy: -161.172 Base-Backbone interact. energy: -0.635 local terms energy: -215.295298 where: bonds (distance) C4'-P energy: -44.975 bonds (distance) P-C4' energy: -46.056 flat angles C4'-P-C4' energy: -44.514 flat angles P-C4'-P energy: -24.896 tors. eta vs tors. theta energy: -54.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -423.643004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.643004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.643004 (E_RNA) where: Base-Base interactions energy: -256.377 where: short stacking energy: -130.592 Base-Backbone interact. energy: -0.300 local terms energy: -166.966565 where: bonds (distance) C4'-P energy: -34.452 bonds (distance) P-C4' energy: -37.004 flat angles C4'-P-C4' energy: -41.800 flat angles P-C4'-P energy: -14.769 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: 2 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -332.105018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.105018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.105018 (E_RNA) where: Base-Base interactions energy: -176.448 where: short stacking energy: -97.694 Base-Backbone interact. energy: 1.971 local terms energy: -157.627763 where: bonds (distance) C4'-P energy: -35.180 bonds (distance) P-C4' energy: -46.001 flat angles C4'-P-C4' energy: -39.587 flat angles P-C4'-P energy: -29.901 tors. eta vs tors. theta energy: -6.960 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: 8 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -285.358551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.358551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.358551 (E_RNA) where: Base-Base interactions energy: -150.378 where: short stacking energy: -72.505 Base-Backbone interact. energy: -0.712 local terms energy: -134.269167 where: bonds (distance) C4'-P energy: -28.784 bonds (distance) P-C4' energy: -38.155 flat angles C4'-P-C4' energy: -34.388 flat angles P-C4'-P energy: -28.011 tors. eta vs tors. theta energy: -4.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -196.752548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.752548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.752548 (E_RNA) where: Base-Base interactions energy: -84.158 where: short stacking energy: -64.458 Base-Backbone interact. energy: -0.206 local terms energy: -112.388678 where: bonds (distance) C4'-P energy: -32.672 bonds (distance) P-C4' energy: -24.696 flat angles C4'-P-C4' energy: -29.587 flat angles P-C4'-P energy: -22.891 tors. eta vs tors. theta energy: -2.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -176.301312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.301312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.301312 (E_RNA) where: Base-Base interactions energy: -58.948 where: short stacking energy: -38.795 Base-Backbone interact. energy: -0.500 local terms energy: -116.853671 where: bonds (distance) C4'-P energy: -36.455 bonds (distance) P-C4' energy: -35.926 flat angles C4'-P-C4' energy: -34.340 flat angles P-C4'-P energy: -21.342 tors. eta vs tors. theta energy: 11.209 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: 5 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -742.256394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.256394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.256394 (E_RNA) where: Base-Base interactions energy: -511.008 where: short stacking energy: -223.950 Base-Backbone interact. energy: -1.361 local terms energy: -229.887302 where: bonds (distance) C4'-P energy: -41.028 bonds (distance) P-C4' energy: -44.982 flat angles C4'-P-C4' energy: -36.158 flat angles P-C4'-P energy: -40.273 tors. eta vs tors. theta energy: -67.446 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: 1 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -694.748299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.748299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.748299 (E_RNA) where: Base-Base interactions energy: -471.583 where: short stacking energy: -198.282 Base-Backbone interact. energy: -0.450 local terms energy: -222.715222 where: bonds (distance) C4'-P energy: -38.974 bonds (distance) P-C4' energy: -43.408 flat angles C4'-P-C4' energy: -44.626 flat angles P-C4'-P energy: -34.657 tors. eta vs tors. theta energy: -61.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -615.983378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.983378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.983378 (E_RNA) where: Base-Base interactions energy: -406.625 where: short stacking energy: -189.645 Base-Backbone interact. energy: -0.029 local terms energy: -209.329271 where: bonds (distance) C4'-P energy: -35.875 bonds (distance) P-C4' energy: -46.619 flat angles C4'-P-C4' energy: -39.846 flat angles P-C4'-P energy: -27.226 tors. eta vs tors. theta energy: -59.763 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: 4, replica: 9 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -656.630643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.630643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.630643 (E_RNA) where: Base-Base interactions energy: -444.034 where: short stacking energy: -181.443 Base-Backbone interact. energy: -1.095 local terms energy: -211.500806 where: bonds (distance) C4'-P energy: -41.083 bonds (distance) P-C4' energy: -43.147 flat angles C4'-P-C4' energy: -45.292 flat angles P-C4'-P energy: -31.722 tors. eta vs tors. theta energy: -50.257 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: 4 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -574.179163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.179163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.179163 (E_RNA) where: Base-Base interactions energy: -379.528 where: short stacking energy: -167.753 Base-Backbone interact. energy: 0.233 local terms energy: -194.884676 where: bonds (distance) C4'-P energy: -42.333 bonds (distance) P-C4' energy: -40.614 flat angles C4'-P-C4' energy: -39.746 flat angles P-C4'-P energy: -24.737 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: 6, replica: 10 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -418.118841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.118841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.118841 (E_RNA) where: Base-Base interactions energy: -252.064 where: short stacking energy: -111.330 Base-Backbone interact. energy: -0.365 local terms energy: -165.689247 where: bonds (distance) C4'-P energy: -37.286 bonds (distance) P-C4' energy: -39.714 flat angles C4'-P-C4' energy: -39.664 flat angles P-C4'-P energy: -22.594 tors. eta vs tors. theta energy: -26.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -317.561491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.561491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.561491 (E_RNA) where: Base-Base interactions energy: -179.182 where: short stacking energy: -88.766 Base-Backbone interact. energy: -0.776 local terms energy: -137.603378 where: bonds (distance) C4'-P energy: -30.026 bonds (distance) P-C4' energy: -41.233 flat angles C4'-P-C4' energy: -32.909 flat angles P-C4'-P energy: -19.429 tors. eta vs tors. theta energy: -14.006 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: 8 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -280.993997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.993997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.993997 (E_RNA) where: Base-Base interactions energy: -149.398 where: short stacking energy: -93.064 Base-Backbone interact. energy: 0.746 local terms energy: -132.341017 where: bonds (distance) C4'-P energy: -39.184 bonds (distance) P-C4' energy: -37.709 flat angles C4'-P-C4' energy: -27.329 flat angles P-C4'-P energy: -16.789 tors. eta vs tors. theta energy: -11.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -221.632600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.632600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.632600 (E_RNA) where: Base-Base interactions energy: -96.327 where: short stacking energy: -56.558 Base-Backbone interact. energy: 2.746 local terms energy: -128.051818 where: bonds (distance) C4'-P energy: -33.591 bonds (distance) P-C4' energy: -40.151 flat angles C4'-P-C4' energy: -30.750 flat angles P-C4'-P energy: -23.037 tors. eta vs tors. theta energy: -0.523 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: 7 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -179.935111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.935111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.935111 (E_RNA) where: Base-Base interactions energy: -91.965 where: short stacking energy: -65.208 Base-Backbone interact. energy: -0.880 local terms energy: -87.089265 where: bonds (distance) C4'-P energy: -24.835 bonds (distance) P-C4' energy: -33.882 flat angles C4'-P-C4' energy: -21.229 flat angles P-C4'-P energy: -16.595 tors. eta vs tors. theta energy: 9.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -730.496940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.496940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.496940 (E_RNA) where: Base-Base interactions energy: -513.639 where: short stacking energy: -217.789 Base-Backbone interact. energy: -0.247 local terms energy: -216.611030 where: bonds (distance) C4'-P energy: -37.635 bonds (distance) P-C4' energy: -37.682 flat angles C4'-P-C4' energy: -40.485 flat angles P-C4'-P energy: -32.853 tors. eta vs tors. theta energy: -67.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -701.505151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.505151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.505151 (E_RNA) where: Base-Base interactions energy: -478.854 where: short stacking energy: -207.011 Base-Backbone interact. energy: -0.220 local terms energy: -222.431267 where: bonds (distance) C4'-P energy: -40.519 bonds (distance) P-C4' energy: -41.527 flat angles C4'-P-C4' energy: -47.478 flat angles P-C4'-P energy: -31.873 tors. eta vs tors. theta energy: -61.034 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: 3, replica: 9 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -659.540812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.540812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.540812 (E_RNA) where: Base-Base interactions energy: -462.342 where: short stacking energy: -191.619 Base-Backbone interact. energy: 1.499 local terms energy: -198.698296 where: bonds (distance) C4'-P energy: -29.830 bonds (distance) P-C4' energy: -40.252 flat angles C4'-P-C4' energy: -43.971 flat angles P-C4'-P energy: -29.751 tors. eta vs tors. theta energy: -54.895 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: 4, replica: 3 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -597.285750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.285750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.285750 (E_RNA) where: Base-Base interactions energy: -396.437 where: short stacking energy: -187.494 Base-Backbone interact. energy: -0.091 local terms energy: -200.758319 where: bonds (distance) C4'-P energy: -39.908 bonds (distance) P-C4' energy: -36.165 flat angles C4'-P-C4' energy: -40.624 flat angles P-C4'-P energy: -27.339 tors. eta vs tors. theta energy: -56.722 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: 4 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -553.472689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.472689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.472689 (E_RNA) where: Base-Base interactions energy: -363.142 where: short stacking energy: -175.250 Base-Backbone interact. energy: 1.377 local terms energy: -191.707055 where: bonds (distance) C4'-P energy: -41.506 bonds (distance) P-C4' energy: -33.584 flat angles C4'-P-C4' energy: -40.620 flat angles P-C4'-P energy: -20.441 tors. eta vs tors. theta energy: -55.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -411.419469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.419469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.419469 (E_RNA) where: Base-Base interactions energy: -250.026 where: short stacking energy: -118.243 Base-Backbone interact. energy: -0.234 local terms energy: -161.158908 where: bonds (distance) C4'-P energy: -40.344 bonds (distance) P-C4' energy: -38.512 flat angles C4'-P-C4' energy: -30.563 flat angles P-C4'-P energy: -27.260 tors. eta vs tors. theta energy: -24.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -326.418388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.418388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.418388 (E_RNA) where: Base-Base interactions energy: -184.573 where: short stacking energy: -100.764 Base-Backbone interact. energy: -0.444 local terms energy: -141.401242 where: bonds (distance) C4'-P energy: -26.196 bonds (distance) P-C4' energy: -36.084 flat angles C4'-P-C4' energy: -42.135 flat angles P-C4'-P energy: -21.870 tors. eta vs tors. theta energy: -15.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -258.642092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.642092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.642092 (E_RNA) where: Base-Base interactions energy: -116.045 where: short stacking energy: -76.129 Base-Backbone interact. energy: -1.250 local terms energy: -141.347556 where: bonds (distance) C4'-P energy: -41.323 bonds (distance) P-C4' energy: -34.958 flat angles C4'-P-C4' energy: -37.471 flat angles P-C4'-P energy: -21.264 tors. eta vs tors. theta energy: -6.332 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: 7 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -196.401202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.401202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.401202 (E_RNA) where: Base-Base interactions energy: -87.154 where: short stacking energy: -67.957 Base-Backbone interact. energy: 1.489 local terms energy: -110.736281 where: bonds (distance) C4'-P energy: -28.291 bonds (distance) P-C4' energy: -37.061 flat angles C4'-P-C4' energy: -26.707 flat angles P-C4'-P energy: -22.177 tors. eta vs tors. theta energy: 3.499 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: 6 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -170.176165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.176165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.176165 (E_RNA) where: Base-Base interactions energy: -48.727 where: short stacking energy: -34.281 Base-Backbone interact. energy: 1.097 local terms energy: -122.545308 where: bonds (distance) C4'-P energy: -32.442 bonds (distance) P-C4' energy: -38.705 flat angles C4'-P-C4' energy: -30.266 flat angles P-C4'-P energy: -25.673 tors. eta vs tors. theta energy: 4.540 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: 5 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -743.254323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.254323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.254323 (E_RNA) where: Base-Base interactions energy: -513.280 where: short stacking energy: -216.864 Base-Backbone interact. energy: -0.694 local terms energy: -229.281117 where: bonds (distance) C4'-P energy: -35.418 bonds (distance) P-C4' energy: -43.669 flat angles C4'-P-C4' energy: -47.254 flat angles P-C4'-P energy: -33.966 tors. eta vs tors. theta energy: -68.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -694.269341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.269341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.269341 (E_RNA) where: Base-Base interactions energy: -476.119 where: short stacking energy: -210.893 Base-Backbone interact. energy: 1.595 local terms energy: -219.745505 where: bonds (distance) C4'-P energy: -37.603 bonds (distance) P-C4' energy: -36.330 flat angles C4'-P-C4' energy: -46.124 flat angles P-C4'-P energy: -36.077 tors. eta vs tors. theta energy: -63.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -661.670680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.670680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.670680 (E_RNA) where: Base-Base interactions energy: -456.874 where: short stacking energy: -196.793 Base-Backbone interact. energy: -0.201 local terms energy: -204.595504 where: bonds (distance) C4'-P energy: -41.574 bonds (distance) P-C4' energy: -42.303 flat angles C4'-P-C4' energy: -38.148 flat angles P-C4'-P energy: -27.326 tors. eta vs tors. theta energy: -55.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -575.715779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.715779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.715779 (E_RNA) where: Base-Base interactions energy: -377.446 where: short stacking energy: -169.502 Base-Backbone interact. energy: -0.271 local terms energy: -197.999000 where: bonds (distance) C4'-P energy: -42.555 bonds (distance) P-C4' energy: -41.305 flat angles C4'-P-C4' energy: -37.780 flat angles P-C4'-P energy: -28.882 tors. eta vs tors. theta energy: -47.477 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: 5, replica: 4 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -569.920886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.920886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.920886 (E_RNA) where: Base-Base interactions energy: -377.042 where: short stacking energy: -171.344 Base-Backbone interact. energy: -0.185 local terms energy: -192.694248 where: bonds (distance) C4'-P energy: -27.200 bonds (distance) P-C4' energy: -40.950 flat angles C4'-P-C4' energy: -45.498 flat angles P-C4'-P energy: -26.555 tors. eta vs tors. theta energy: -52.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -413.340851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.340851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.340851 (E_RNA) where: Base-Base interactions energy: -256.272 where: short stacking energy: -133.517 Base-Backbone interact. energy: -0.829 local terms energy: -156.239933 where: bonds (distance) C4'-P energy: -31.870 bonds (distance) P-C4' energy: -35.032 flat angles C4'-P-C4' energy: -34.194 flat angles P-C4'-P energy: -19.190 tors. eta vs tors. theta energy: -35.953 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: 2 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -351.270441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.270441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.270441 (E_RNA) where: Base-Base interactions energy: -196.910 where: short stacking energy: -107.128 Base-Backbone interact. energy: 1.357 local terms energy: -155.717474 where: bonds (distance) C4'-P energy: -33.265 bonds (distance) P-C4' energy: -27.612 flat angles C4'-P-C4' energy: -41.398 flat angles P-C4'-P energy: -28.937 tors. eta vs tors. theta energy: -24.506 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: 8, replica: 7 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -198.684088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.684088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.684088 (E_RNA) where: Base-Base interactions energy: -60.451 where: short stacking energy: -59.887 Base-Backbone interact. energy: -2.002 local terms energy: -136.231288 where: bonds (distance) C4'-P energy: -26.583 bonds (distance) P-C4' energy: -40.133 flat angles C4'-P-C4' energy: -37.061 flat angles P-C4'-P energy: -22.300 tors. eta vs tors. theta energy: -10.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -277.992284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.992284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.992284 (E_RNA) where: Base-Base interactions energy: -151.001 where: short stacking energy: -86.848 Base-Backbone interact. energy: 0.369 local terms energy: -127.359946 where: bonds (distance) C4'-P energy: -40.520 bonds (distance) P-C4' energy: -20.096 flat angles C4'-P-C4' energy: -30.437 flat angles P-C4'-P energy: -19.924 tors. eta vs tors. theta energy: -16.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -184.275406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.275406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.275406 (E_RNA) where: Base-Base interactions energy: -78.356 where: short stacking energy: -49.059 Base-Backbone interact. energy: 1.359 local terms energy: -107.278702 where: bonds (distance) C4'-P energy: -34.560 bonds (distance) P-C4' energy: -34.421 flat angles C4'-P-C4' energy: -27.357 flat angles P-C4'-P energy: -24.242 tors. eta vs tors. theta energy: 13.301 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: 166 Temperature: 0.900000 Total energy: -737.408816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.408816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.408816 (E_RNA) where: Base-Base interactions energy: -508.431 where: short stacking energy: -209.256 Base-Backbone interact. energy: -0.640 local terms energy: -228.337815 where: bonds (distance) C4'-P energy: -43.505 bonds (distance) P-C4' energy: -42.752 flat angles C4'-P-C4' energy: -47.019 flat angles P-C4'-P energy: -28.432 tors. eta vs tors. theta energy: -66.629 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: 1 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -698.293932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.293932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.293932 (E_RNA) where: Base-Base interactions energy: -470.783 where: short stacking energy: -212.282 Base-Backbone interact. energy: 0.745 local terms energy: -228.255519 where: bonds (distance) C4'-P energy: -47.276 bonds (distance) P-C4' energy: -40.770 flat angles C4'-P-C4' energy: -47.096 flat angles P-C4'-P energy: -26.892 tors. eta vs tors. theta energy: -66.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -648.769912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.769912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.769912 (E_RNA) where: Base-Base interactions energy: -445.940 where: short stacking energy: -189.251 Base-Backbone interact. energy: -0.341 local terms energy: -202.488429 where: bonds (distance) C4'-P energy: -37.166 bonds (distance) P-C4' energy: -43.117 flat angles C4'-P-C4' energy: -42.826 flat angles P-C4'-P energy: -21.353 tors. eta vs tors. theta energy: -58.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -581.110349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.110349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.110349 (E_RNA) where: Base-Base interactions energy: -380.423 where: short stacking energy: -186.839 Base-Backbone interact. energy: -0.030 local terms energy: -200.657068 where: bonds (distance) C4'-P energy: -36.440 bonds (distance) P-C4' energy: -32.555 flat angles C4'-P-C4' energy: -42.639 flat angles P-C4'-P energy: -32.764 tors. eta vs tors. theta energy: -56.260 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: 4 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -586.695260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.695260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.695260 (E_RNA) where: Base-Base interactions energy: -387.095 where: short stacking energy: -169.208 Base-Backbone interact. energy: -0.066 local terms energy: -199.534840 where: bonds (distance) C4'-P energy: -34.010 bonds (distance) P-C4' energy: -40.565 flat angles C4'-P-C4' energy: -36.859 flat angles P-C4'-P energy: -30.351 tors. eta vs tors. theta energy: -57.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -440.861711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.861711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.861711 (E_RNA) where: Base-Base interactions energy: -271.809 where: short stacking energy: -135.540 Base-Backbone interact. energy: 1.305 local terms energy: -170.358040 where: bonds (distance) C4'-P energy: -30.713 bonds (distance) P-C4' energy: -36.591 flat angles C4'-P-C4' energy: -39.363 flat angles P-C4'-P energy: -24.348 tors. eta vs tors. theta energy: -39.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -370.508609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.508609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.508609 (E_RNA) where: Base-Base interactions energy: -213.810 where: short stacking energy: -89.711 Base-Backbone interact. energy: 0.198 local terms energy: -156.895716 where: bonds (distance) C4'-P energy: -27.975 bonds (distance) P-C4' energy: -43.348 flat angles C4'-P-C4' energy: -37.277 flat angles P-C4'-P energy: -27.149 tors. eta vs tors. theta energy: -21.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -304.295443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.295443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.295443 (E_RNA) where: Base-Base interactions energy: -158.209 where: short stacking energy: -91.880 Base-Backbone interact. energy: 1.032 local terms energy: -147.118981 where: bonds (distance) C4'-P energy: -31.121 bonds (distance) P-C4' energy: -34.898 flat angles C4'-P-C4' energy: -39.707 flat angles P-C4'-P energy: -29.448 tors. eta vs tors. theta energy: -11.944 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: 9, replica: 8 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -253.452348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.452348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.452348 (E_RNA) where: Base-Base interactions energy: -124.680 where: short stacking energy: -73.346 Base-Backbone interact. energy: -1.242 local terms energy: -127.530559 where: bonds (distance) C4'-P energy: -37.134 bonds (distance) P-C4' energy: -41.940 flat angles C4'-P-C4' energy: -31.324 flat angles P-C4'-P energy: -18.105 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: 10, replica: 6 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -182.812934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.812934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.812934 (E_RNA) where: Base-Base interactions energy: -80.690 where: short stacking energy: -44.758 Base-Backbone interact. energy: -1.752 local terms energy: -100.370452 where: bonds (distance) C4'-P energy: -31.531 bonds (distance) P-C4' energy: -32.852 flat angles C4'-P-C4' energy: -16.720 flat angles P-C4'-P energy: -21.817 tors. eta vs tors. theta energy: 2.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -730.480790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.480790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.480790 (E_RNA) where: Base-Base interactions energy: -503.697 where: short stacking energy: -204.485 Base-Backbone interact. energy: -1.060 local terms energy: -225.724180 where: bonds (distance) C4'-P energy: -46.895 bonds (distance) P-C4' energy: -42.226 flat angles C4'-P-C4' energy: -42.435 flat angles P-C4'-P energy: -29.168 tors. eta vs tors. theta energy: -65.001 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: 1 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -689.500210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.500210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.500210 (E_RNA) where: Base-Base interactions energy: -464.295 where: short stacking energy: -223.728 Base-Backbone interact. energy: 1.665 local terms energy: -226.870156 where: bonds (distance) C4'-P energy: -42.784 bonds (distance) P-C4' energy: -35.769 flat angles C4'-P-C4' energy: -47.416 flat angles P-C4'-P energy: -34.795 tors. eta vs tors. theta energy: -66.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -671.987031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.987031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.987031 (E_RNA) where: Base-Base interactions energy: -469.697 where: short stacking energy: -196.708 Base-Backbone interact. energy: -2.282 local terms energy: -200.008028 where: bonds (distance) C4'-P energy: -37.979 bonds (distance) P-C4' energy: -37.237 flat angles C4'-P-C4' energy: -43.665 flat angles P-C4'-P energy: -24.611 tors. eta vs tors. theta energy: -56.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -570.173162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.173162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.173162 (E_RNA) where: Base-Base interactions energy: -366.284 where: short stacking energy: -164.655 Base-Backbone interact. energy: -0.354 local terms energy: -203.535337 where: bonds (distance) C4'-P energy: -39.405 bonds (distance) P-C4' energy: -44.378 flat angles C4'-P-C4' energy: -38.171 flat angles P-C4'-P energy: -29.311 tors. eta vs tors. theta energy: -52.270 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: 4 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -593.945790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.945790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.945790 (E_RNA) where: Base-Base interactions energy: -394.248 where: short stacking energy: -175.741 Base-Backbone interact. energy: -0.381 local terms energy: -199.316985 where: bonds (distance) C4'-P energy: -35.968 bonds (distance) P-C4' energy: -40.337 flat angles C4'-P-C4' energy: -39.233 flat angles P-C4'-P energy: -29.107 tors. eta vs tors. theta energy: -54.671 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: 6, replica: 2 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -360.028848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.028848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.028848 (E_RNA) where: Base-Base interactions energy: -219.151 where: short stacking energy: -122.246 Base-Backbone interact. energy: -0.315 local terms energy: -140.562390 where: bonds (distance) C4'-P energy: -27.695 bonds (distance) P-C4' energy: -30.206 flat angles C4'-P-C4' energy: -37.977 flat angles P-C4'-P energy: -27.075 tors. eta vs tors. theta energy: -17.609 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: 10 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -415.943593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.943593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.943593 (E_RNA) where: Base-Base interactions energy: -246.627 where: short stacking energy: -114.263 Base-Backbone interact. energy: -1.194 local terms energy: -168.122148 where: bonds (distance) C4'-P energy: -35.697 bonds (distance) P-C4' energy: -43.381 flat angles C4'-P-C4' energy: -41.227 flat angles P-C4'-P energy: -22.155 tors. eta vs tors. theta energy: -25.662 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: 7 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -284.925712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.925712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.925712 (E_RNA) where: Base-Base interactions energy: -144.468 where: short stacking energy: -84.339 Base-Backbone interact. energy: -0.527 local terms energy: -139.930509 where: bonds (distance) C4'-P energy: -36.016 bonds (distance) P-C4' energy: -41.087 flat angles C4'-P-C4' energy: -27.934 flat angles P-C4'-P energy: -16.352 tors. eta vs tors. theta energy: -18.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -245.513117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.513117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.513117 (E_RNA) where: Base-Base interactions energy: -125.062 where: short stacking energy: -63.245 Base-Backbone interact. energy: 2.854 local terms energy: -123.304907 where: bonds (distance) C4'-P energy: -37.863 bonds (distance) P-C4' energy: -31.585 flat angles C4'-P-C4' energy: -34.557 flat angles P-C4'-P energy: -18.999 tors. eta vs tors. theta energy: -0.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -184.898935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.898935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.898935 (E_RNA) where: Base-Base interactions energy: -75.845 where: short stacking energy: -56.392 Base-Backbone interact. energy: -0.095 local terms energy: -108.959250 where: bonds (distance) C4'-P energy: -36.020 bonds (distance) P-C4' energy: -36.168 flat angles C4'-P-C4' energy: -23.141 flat angles P-C4'-P energy: -14.314 tors. eta vs tors. theta energy: 0.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -734.061809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.061809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.061809 (E_RNA) where: Base-Base interactions energy: -500.029 where: short stacking energy: -207.104 Base-Backbone interact. energy: 1.000 local terms energy: -235.032977 where: bonds (distance) C4'-P energy: -46.676 bonds (distance) P-C4' energy: -42.832 flat angles C4'-P-C4' energy: -47.994 flat angles P-C4'-P energy: -32.170 tors. eta vs tors. theta energy: -65.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -716.701937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.701937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.701937 (E_RNA) where: Base-Base interactions energy: -480.281 where: short stacking energy: -219.819 Base-Backbone interact. energy: -0.061 local terms energy: -236.360257 where: bonds (distance) C4'-P energy: -41.476 bonds (distance) P-C4' energy: -43.319 flat angles C4'-P-C4' energy: -45.549 flat angles P-C4'-P energy: -35.079 tors. eta vs tors. theta energy: -70.938 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: 9 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -689.104663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.104663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.104663 (E_RNA) where: Base-Base interactions energy: -480.966 where: short stacking energy: -211.217 Base-Backbone interact. energy: -0.759 local terms energy: -207.379194 where: bonds (distance) C4'-P energy: -39.806 bonds (distance) P-C4' energy: -33.824 flat angles C4'-P-C4' energy: -39.533 flat angles P-C4'-P energy: -34.345 tors. eta vs tors. theta energy: -59.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -571.152476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.152476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.152476 (E_RNA) where: Base-Base interactions energy: -376.290 where: short stacking energy: -168.461 Base-Backbone interact. energy: -0.541 local terms energy: -194.321457 where: bonds (distance) C4'-P energy: -40.268 bonds (distance) P-C4' energy: -37.798 flat angles C4'-P-C4' energy: -39.602 flat angles P-C4'-P energy: -23.962 tors. eta vs tors. theta energy: -52.691 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: 4 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -576.567655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.567655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.567655 (E_RNA) where: Base-Base interactions energy: -384.146 where: short stacking energy: -175.776 Base-Backbone interact. energy: -0.302 local terms energy: -192.120349 where: bonds (distance) C4'-P energy: -25.231 bonds (distance) P-C4' energy: -40.453 flat angles C4'-P-C4' energy: -42.750 flat angles P-C4'-P energy: -30.671 tors. eta vs tors. theta energy: -53.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -342.127200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.127200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.127200 (E_RNA) where: Base-Base interactions energy: -197.249 where: short stacking energy: -95.311 Base-Backbone interact. energy: 0.523 local terms energy: -145.400755 where: bonds (distance) C4'-P energy: -32.897 bonds (distance) P-C4' energy: -39.761 flat angles C4'-P-C4' energy: -37.623 flat angles P-C4'-P energy: -24.795 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: 7, replica: 10 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -437.636633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.636633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.636633 (E_RNA) where: Base-Base interactions energy: -261.688 where: short stacking energy: -131.825 Base-Backbone interact. energy: -1.175 local terms energy: -174.773420 where: bonds (distance) C4'-P energy: -38.191 bonds (distance) P-C4' energy: -36.972 flat angles C4'-P-C4' energy: -38.385 flat angles P-C4'-P energy: -31.034 tors. eta vs tors. theta energy: -30.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -208.513711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.513711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.513711 (E_RNA) where: Base-Base interactions energy: -85.893 where: short stacking energy: -68.024 Base-Backbone interact. energy: -0.604 local terms energy: -122.017299 where: bonds (distance) C4'-P energy: -31.712 bonds (distance) P-C4' energy: -42.266 flat angles C4'-P-C4' energy: -34.864 flat angles P-C4'-P energy: -14.438 tors. eta vs tors. theta energy: 1.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -253.216982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.216982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.216982 (E_RNA) where: Base-Base interactions energy: -133.072 where: short stacking energy: -78.644 Base-Backbone interact. energy: -0.315 local terms energy: -119.829769 where: bonds (distance) C4'-P energy: -37.331 bonds (distance) P-C4' energy: -30.434 flat angles C4'-P-C4' energy: -27.786 flat angles P-C4'-P energy: -17.001 tors. eta vs tors. theta energy: -7.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -176.166084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.166084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.166084 (E_RNA) where: Base-Base interactions energy: -68.042 where: short stacking energy: -58.622 Base-Backbone interact. energy: -0.924 local terms energy: -107.199809 where: bonds (distance) C4'-P energy: -22.702 bonds (distance) P-C4' energy: -29.848 flat angles C4'-P-C4' energy: -20.190 flat angles P-C4'-P energy: -29.758 tors. eta vs tors. theta energy: -4.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -731.968400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.968400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.968400 (E_RNA) where: Base-Base interactions energy: -506.434 where: short stacking energy: -205.947 Base-Backbone interact. energy: -1.534 local terms energy: -224.000829 where: bonds (distance) C4'-P energy: -40.205 bonds (distance) P-C4' energy: -43.612 flat angles C4'-P-C4' energy: -39.699 flat angles P-C4'-P energy: -30.504 tors. eta vs tors. theta energy: -69.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -695.214092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.214092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.214092 (E_RNA) where: Base-Base interactions energy: -464.638 where: short stacking energy: -204.320 Base-Backbone interact. energy: -0.086 local terms energy: -230.490100 where: bonds (distance) C4'-P energy: -41.047 bonds (distance) P-C4' energy: -44.865 flat angles C4'-P-C4' energy: -47.500 flat angles P-C4'-P energy: -29.697 tors. eta vs tors. theta energy: -67.380 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: 3, replica: 9 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -678.013106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.013106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.013106 (E_RNA) where: Base-Base interactions energy: -478.643 where: short stacking energy: -206.369 Base-Backbone interact. energy: 0.517 local terms energy: -199.886826 where: bonds (distance) C4'-P energy: -32.797 bonds (distance) P-C4' energy: -34.933 flat angles C4'-P-C4' energy: -40.820 flat angles P-C4'-P energy: -31.198 tors. eta vs tors. theta energy: -60.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -582.301437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.301437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.301437 (E_RNA) where: Base-Base interactions energy: -394.598 where: short stacking energy: -188.810 Base-Backbone interact. energy: -0.141 local terms energy: -187.562192 where: bonds (distance) C4'-P energy: -41.415 bonds (distance) P-C4' energy: -29.079 flat angles C4'-P-C4' energy: -37.570 flat angles P-C4'-P energy: -29.312 tors. eta vs tors. theta energy: -50.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -581.847668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.847668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.847668 (E_RNA) where: Base-Base interactions energy: -379.220 where: short stacking energy: -179.118 Base-Backbone interact. energy: -0.409 local terms energy: -202.218698 where: bonds (distance) C4'-P energy: -38.142 bonds (distance) P-C4' energy: -39.877 flat angles C4'-P-C4' energy: -39.881 flat angles P-C4'-P energy: -26.785 tors. eta vs tors. theta energy: -57.534 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: 10 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -392.602865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.602865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.602865 (E_RNA) where: Base-Base interactions energy: -238.051 where: short stacking energy: -118.376 Base-Backbone interact. energy: -1.323 local terms energy: -153.228875 where: bonds (distance) C4'-P energy: -39.006 bonds (distance) P-C4' energy: -34.686 flat angles C4'-P-C4' energy: -34.310 flat angles P-C4'-P energy: -22.565 tors. eta vs tors. theta energy: -22.661 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: 2 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -329.952170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.952170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.952170 (E_RNA) where: Base-Base interactions energy: -184.300 where: short stacking energy: -92.107 Base-Backbone interact. energy: -0.676 local terms energy: -144.976680 where: bonds (distance) C4'-P energy: -31.334 bonds (distance) P-C4' energy: -42.286 flat angles C4'-P-C4' energy: -32.965 flat angles P-C4'-P energy: -24.064 tors. eta vs tors. theta energy: -14.328 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: 8, replica: 8 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -277.642855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.642855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.642855 (E_RNA) where: Base-Base interactions energy: -135.268 where: short stacking energy: -84.355 Base-Backbone interact. energy: -0.120 local terms energy: -142.255351 where: bonds (distance) C4'-P energy: -34.693 bonds (distance) P-C4' energy: -42.443 flat angles C4'-P-C4' energy: -36.871 flat angles P-C4'-P energy: -19.907 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: 7 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -193.018222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.018222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.018222 (E_RNA) where: Base-Base interactions energy: -68.323 where: short stacking energy: -65.163 Base-Backbone interact. energy: -0.997 local terms energy: -123.697663 where: bonds (distance) C4'-P energy: -32.166 bonds (distance) P-C4' energy: -43.361 flat angles C4'-P-C4' energy: -24.524 flat angles P-C4'-P energy: -22.306 tors. eta vs tors. theta energy: -1.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -194.030759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.030759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.030759 (E_RNA) where: Base-Base interactions energy: -73.306 where: short stacking energy: -66.863 Base-Backbone interact. energy: -0.673 local terms energy: -120.051314 where: bonds (distance) C4'-P energy: -38.054 bonds (distance) P-C4' energy: -36.326 flat angles C4'-P-C4' energy: -28.165 flat angles P-C4'-P energy: -19.554 tors. eta vs tors. theta energy: 2.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -745.973842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.973842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.973842 (E_RNA) where: Base-Base interactions energy: -519.241 where: short stacking energy: -222.124 Base-Backbone interact. energy: -1.052 local terms energy: -225.681430 where: bonds (distance) C4'-P energy: -41.651 bonds (distance) P-C4' energy: -31.851 flat angles C4'-P-C4' energy: -48.327 flat angles P-C4'-P energy: -34.362 tors. eta vs tors. theta energy: -69.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -718.606005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.606005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.606005 (E_RNA) where: Base-Base interactions energy: -490.394 where: short stacking energy: -208.555 Base-Backbone interact. energy: -0.501 local terms energy: -227.711600 where: bonds (distance) C4'-P energy: -45.075 bonds (distance) P-C4' energy: -42.271 flat angles C4'-P-C4' energy: -53.145 flat angles P-C4'-P energy: -25.557 tors. eta vs tors. theta energy: -61.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -682.708301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.708301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.708301 (E_RNA) where: Base-Base interactions energy: -480.194 where: short stacking energy: -192.282 Base-Backbone interact. energy: -0.184 local terms energy: -202.330262 where: bonds (distance) C4'-P energy: -38.850 bonds (distance) P-C4' energy: -35.435 flat angles C4'-P-C4' energy: -42.051 flat angles P-C4'-P energy: -26.889 tors. eta vs tors. theta energy: -59.105 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: 3 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -566.689795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.689795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.689795 (E_RNA) where: Base-Base interactions energy: -383.801 where: short stacking energy: -179.103 Base-Backbone interact. energy: -0.107 local terms energy: -182.782561 where: bonds (distance) C4'-P energy: -30.330 bonds (distance) P-C4' energy: -34.814 flat angles C4'-P-C4' energy: -36.768 flat angles P-C4'-P energy: -33.144 tors. eta vs tors. theta energy: -47.727 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: 170 Temperature: 1.100000 Total energy: -592.002796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.002796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.002796 (E_RNA) where: Base-Base interactions energy: -391.136 where: short stacking energy: -179.255 Base-Backbone interact. energy: 0.516 local terms energy: -201.382605 where: bonds (distance) C4'-P energy: -34.806 bonds (distance) P-C4' energy: -37.745 flat angles C4'-P-C4' energy: -40.102 flat angles P-C4'-P energy: -29.470 tors. eta vs tors. theta energy: -59.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -423.496535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.496535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.496535 (E_RNA) where: Base-Base interactions energy: -256.811 where: short stacking energy: -126.804 Base-Backbone interact. energy: -0.727 local terms energy: -165.957857 where: bonds (distance) C4'-P energy: -31.459 bonds (distance) P-C4' energy: -36.052 flat angles C4'-P-C4' energy: -36.015 flat angles P-C4'-P energy: -25.066 tors. eta vs tors. theta energy: -37.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -265.528513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.528513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.528513 (E_RNA) where: Base-Base interactions energy: -124.724 where: short stacking energy: -84.418 Base-Backbone interact. energy: 1.812 local terms energy: -142.617186 where: bonds (distance) C4'-P energy: -39.712 bonds (distance) P-C4' energy: -42.578 flat angles C4'-P-C4' energy: -27.221 flat angles P-C4'-P energy: -21.027 tors. eta vs tors. theta energy: -12.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -336.848317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.848317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.848317 (E_RNA) where: Base-Base interactions energy: -204.625 where: short stacking energy: -89.961 Base-Backbone interact. energy: -0.743 local terms energy: -131.479932 where: bonds (distance) C4'-P energy: -35.969 bonds (distance) P-C4' energy: -31.172 flat angles C4'-P-C4' energy: -33.791 flat angles P-C4'-P energy: -9.159 tors. eta vs tors. theta energy: -21.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -194.645605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.645605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.645605 (E_RNA) where: Base-Base interactions energy: -78.092 where: short stacking energy: -54.488 Base-Backbone interact. energy: -0.673 local terms energy: -115.880635 where: bonds (distance) C4'-P energy: -35.888 bonds (distance) P-C4' energy: -37.171 flat angles C4'-P-C4' energy: -31.337 flat angles P-C4'-P energy: -19.934 tors. eta vs tors. theta energy: 8.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -170.830240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.830240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.830240 (E_RNA) where: Base-Base interactions energy: -50.664 where: short stacking energy: -44.697 Base-Backbone interact. energy: 6.278 local terms energy: -126.444152 where: bonds (distance) C4'-P energy: -26.286 bonds (distance) P-C4' energy: -40.336 flat angles C4'-P-C4' energy: -33.821 flat angles P-C4'-P energy: -26.929 tors. eta vs tors. theta energy: 0.928 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: 5 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -740.087021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.087021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.087021 (E_RNA) where: Base-Base interactions energy: -523.934 where: short stacking energy: -223.780 Base-Backbone interact. energy: -2.261 local terms energy: -213.891475 where: bonds (distance) C4'-P energy: -32.291 bonds (distance) P-C4' energy: -31.943 flat angles C4'-P-C4' energy: -46.514 flat angles P-C4'-P energy: -34.171 tors. eta vs tors. theta energy: -68.971 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: 1 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -717.424978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.424978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.424978 (E_RNA) where: Base-Base interactions energy: -485.262 where: short stacking energy: -217.018 Base-Backbone interact. energy: -0.138 local terms energy: -232.024241 where: bonds (distance) C4'-P energy: -37.945 bonds (distance) P-C4' energy: -42.636 flat angles C4'-P-C4' energy: -49.489 flat angles P-C4'-P energy: -32.578 tors. eta vs tors. theta energy: -69.376 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: 171 Temperature: 1.000000 Total energy: -667.422788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.422788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.422788 (E_RNA) where: Base-Base interactions energy: -460.671 where: short stacking energy: -194.782 Base-Backbone interact. energy: -0.366 local terms energy: -206.385990 where: bonds (distance) C4'-P energy: -40.085 bonds (distance) P-C4' energy: -38.701 flat angles C4'-P-C4' energy: -46.913 flat angles P-C4'-P energy: -25.686 tors. eta vs tors. theta energy: -55.000 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: 4 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -625.054946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.054946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.054946 (E_RNA) where: Base-Base interactions energy: -409.425 where: short stacking energy: -193.007 Base-Backbone interact. energy: -1.281 local terms energy: -214.348295 where: bonds (distance) C4'-P energy: -42.591 bonds (distance) P-C4' energy: -42.014 flat angles C4'-P-C4' energy: -42.628 flat angles P-C4'-P energy: -29.823 tors. eta vs tors. theta energy: -57.293 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: 3 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -601.661258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.661258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.661258 (E_RNA) where: Base-Base interactions energy: -395.049 where: short stacking energy: -173.114 Base-Backbone interact. energy: -0.270 local terms energy: -206.342351 where: bonds (distance) C4'-P energy: -38.052 bonds (distance) P-C4' energy: -35.349 flat angles C4'-P-C4' energy: -46.114 flat angles P-C4'-P energy: -29.566 tors. eta vs tors. theta energy: -57.262 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: 10 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -367.717042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.717042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.717042 (E_RNA) where: Base-Base interactions energy: -219.071 where: short stacking energy: -108.090 Base-Backbone interact. energy: -0.960 local terms energy: -147.685606 where: bonds (distance) C4'-P energy: -43.355 bonds (distance) P-C4' energy: -31.537 flat angles C4'-P-C4' energy: -30.415 flat angles P-C4'-P energy: -20.311 tors. eta vs tors. theta energy: -22.067 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: 7, replica: 8 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -281.619160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.619160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.619160 (E_RNA) where: Base-Base interactions energy: -154.262 where: short stacking energy: -89.478 Base-Backbone interact. energy: -1.761 local terms energy: -125.596356 where: bonds (distance) C4'-P energy: -38.276 bonds (distance) P-C4' energy: -36.506 flat angles C4'-P-C4' energy: -32.686 flat angles P-C4'-P energy: -14.934 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: 8, replica: 2 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -330.415496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.415496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.415496 (E_RNA) where: Base-Base interactions energy: -206.653 where: short stacking energy: -88.948 Base-Backbone interact. energy: -1.530 local terms energy: -122.232636 where: bonds (distance) C4'-P energy: -33.838 bonds (distance) P-C4' energy: -29.116 flat angles C4'-P-C4' energy: -31.656 flat angles P-C4'-P energy: -18.427 tors. eta vs tors. theta energy: -9.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -208.577511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.577511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.577511 (E_RNA) where: Base-Base interactions energy: -87.429 where: short stacking energy: -54.720 Base-Backbone interact. energy: -0.570 local terms energy: -120.578009 where: bonds (distance) C4'-P energy: -32.565 bonds (distance) P-C4' energy: -33.179 flat angles C4'-P-C4' energy: -21.762 flat angles P-C4'-P energy: -28.196 tors. eta vs tors. theta energy: -4.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -183.855886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.855886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.855886 (E_RNA) where: Base-Base interactions energy: -65.012 where: short stacking energy: -59.615 Base-Backbone interact. energy: 0.444 local terms energy: -119.287948 where: bonds (distance) C4'-P energy: -33.663 bonds (distance) P-C4' energy: -34.184 flat angles C4'-P-C4' energy: -25.544 flat angles P-C4'-P energy: -17.668 tors. eta vs tors. theta energy: -8.229 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: 172 Temperature: 0.900000 Total energy: -744.313666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.313666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.313666 (E_RNA) where: Base-Base interactions energy: -516.907 where: short stacking energy: -223.202 Base-Backbone interact. energy: -0.705 local terms energy: -226.701181 where: bonds (distance) C4'-P energy: -41.914 bonds (distance) P-C4' energy: -37.934 flat angles C4'-P-C4' energy: -44.984 flat angles P-C4'-P energy: -37.221 tors. eta vs tors. theta energy: -64.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -704.149721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.149721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.149721 (E_RNA) where: Base-Base interactions energy: -480.965 where: short stacking energy: -204.113 Base-Backbone interact. energy: -0.003 local terms energy: -223.181568 where: bonds (distance) C4'-P energy: -40.030 bonds (distance) P-C4' energy: -42.191 flat angles C4'-P-C4' energy: -45.415 flat angles P-C4'-P energy: -29.346 tors. eta vs tors. theta energy: -66.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -681.535256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.535256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.535256 (E_RNA) where: Base-Base interactions energy: -478.270 where: short stacking energy: -213.718 Base-Backbone interact. energy: -1.945 local terms energy: -201.320893 where: bonds (distance) C4'-P energy: -25.988 bonds (distance) P-C4' energy: -35.977 flat angles C4'-P-C4' energy: -43.652 flat angles P-C4'-P energy: -37.427 tors. eta vs tors. theta energy: -58.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -594.358512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.358512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.358512 (E_RNA) where: Base-Base interactions energy: -404.077 where: short stacking energy: -178.112 Base-Backbone interact. energy: 0.591 local terms energy: -190.872114 where: bonds (distance) C4'-P energy: -33.627 bonds (distance) P-C4' energy: -36.987 flat angles C4'-P-C4' energy: -41.513 flat angles P-C4'-P energy: -24.798 tors. eta vs tors. theta energy: -53.948 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: 5, replica: 3 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -591.924176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.924176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.924176 (E_RNA) where: Base-Base interactions energy: -387.639 where: short stacking energy: -167.442 Base-Backbone interact. energy: -0.146 local terms energy: -204.138854 where: bonds (distance) C4'-P energy: -38.093 bonds (distance) P-C4' energy: -39.025 flat angles C4'-P-C4' energy: -41.192 flat angles P-C4'-P energy: -31.546 tors. eta vs tors. theta energy: -54.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -362.760354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.760354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.760354 (E_RNA) where: Base-Base interactions energy: -211.400 where: short stacking energy: -106.004 Base-Backbone interact. energy: -1.036 local terms energy: -150.324715 where: bonds (distance) C4'-P energy: -31.615 bonds (distance) P-C4' energy: -35.526 flat angles C4'-P-C4' energy: -39.223 flat angles P-C4'-P energy: -24.726 tors. eta vs tors. theta energy: -19.234 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: 7, replica: 2 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -347.589439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.589439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.589439 (E_RNA) where: Base-Base interactions energy: -207.971 where: short stacking energy: -106.054 Base-Backbone interact. energy: -0.366 local terms energy: -139.252174 where: bonds (distance) C4'-P energy: -37.242 bonds (distance) P-C4' energy: -39.775 flat angles C4'-P-C4' energy: -28.656 flat angles P-C4'-P energy: -18.857 tors. eta vs tors. theta energy: -14.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -267.432595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.432595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.432595 (E_RNA) where: Base-Base interactions energy: -145.150 where: short stacking energy: -85.936 Base-Backbone interact. energy: -0.795 local terms energy: -121.487544 where: bonds (distance) C4'-P energy: -21.791 bonds (distance) P-C4' energy: -42.314 flat angles C4'-P-C4' energy: -27.103 flat angles P-C4'-P energy: -15.293 tors. eta vs tors. theta energy: -14.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -194.079950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.079950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.079950 (E_RNA) where: Base-Base interactions energy: -73.605 where: short stacking energy: -64.079 Base-Backbone interact. energy: -1.674 local terms energy: -118.800433 where: bonds (distance) C4'-P energy: -28.907 bonds (distance) P-C4' energy: -39.034 flat angles C4'-P-C4' energy: -27.966 flat angles P-C4'-P energy: -17.027 tors. eta vs tors. theta energy: -5.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -175.604215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.604215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.604215 (E_RNA) where: Base-Base interactions energy: -58.989 where: short stacking energy: -50.161 Base-Backbone interact. energy: -0.443 local terms energy: -116.172321 where: bonds (distance) C4'-P energy: -39.494 bonds (distance) P-C4' energy: -27.281 flat angles C4'-P-C4' energy: -34.084 flat angles P-C4'-P energy: -17.529 tors. eta vs tors. theta energy: 2.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -738.857628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.857628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.857628 (E_RNA) where: Base-Base interactions energy: -492.414 where: short stacking energy: -215.333 Base-Backbone interact. energy: -1.830 local terms energy: -244.614328 where: bonds (distance) C4'-P energy: -42.795 bonds (distance) P-C4' energy: -41.810 flat angles C4'-P-C4' energy: -52.921 flat angles P-C4'-P energy: -34.974 tors. eta vs tors. theta energy: -72.114 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: 173 Temperature: 0.950000 Total energy: -701.146931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.146931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.146931 (E_RNA) where: Base-Base interactions energy: -484.171 where: short stacking energy: -204.976 Base-Backbone interact. energy: 0.671 local terms energy: -217.647115 where: bonds (distance) C4'-P energy: -40.287 bonds (distance) P-C4' energy: -36.968 flat angles C4'-P-C4' energy: -46.797 flat angles P-C4'-P energy: -33.024 tors. eta vs tors. theta energy: -60.571 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: 3, replica: 1 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -682.273965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.273965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.273965 (E_RNA) where: Base-Base interactions energy: -463.571 where: short stacking energy: -204.190 Base-Backbone interact. energy: -0.745 local terms energy: -217.958041 where: bonds (distance) C4'-P energy: -39.277 bonds (distance) P-C4' energy: -43.903 flat angles C4'-P-C4' energy: -46.971 flat angles P-C4'-P energy: -25.531 tors. eta vs tors. theta energy: -62.275 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: 4 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -611.711795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.711795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.711795 (E_RNA) where: Base-Base interactions energy: -400.185 where: short stacking energy: -178.397 Base-Backbone interact. energy: -0.910 local terms energy: -210.616723 where: bonds (distance) C4'-P energy: -38.047 bonds (distance) P-C4' energy: -40.272 flat angles C4'-P-C4' energy: -46.178 flat angles P-C4'-P energy: -27.318 tors. eta vs tors. theta energy: -58.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -567.046143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.046143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.046143 (E_RNA) where: Base-Base interactions energy: -367.982 where: short stacking energy: -169.258 Base-Backbone interact. energy: -0.132 local terms energy: -198.931664 where: bonds (distance) C4'-P energy: -33.667 bonds (distance) P-C4' energy: -41.224 flat angles C4'-P-C4' energy: -45.617 flat angles P-C4'-P energy: -25.142 tors. eta vs tors. theta energy: -53.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -376.627782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.627782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.627782 (E_RNA) where: Base-Base interactions energy: -224.678 where: short stacking energy: -112.702 Base-Backbone interact. energy: -0.401 local terms energy: -151.548434 where: bonds (distance) C4'-P energy: -31.871 bonds (distance) P-C4' energy: -36.801 flat angles C4'-P-C4' energy: -31.058 flat angles P-C4'-P energy: -26.758 tors. eta vs tors. theta energy: -25.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -340.870481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.870481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.870481 (E_RNA) where: Base-Base interactions energy: -204.961 where: short stacking energy: -105.237 Base-Backbone interact. energy: 0.615 local terms energy: -136.524053 where: bonds (distance) C4'-P energy: -42.242 bonds (distance) P-C4' energy: -38.342 flat angles C4'-P-C4' energy: -26.629 flat angles P-C4'-P energy: -12.027 tors. eta vs tors. theta energy: -17.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -266.047806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.047806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.047806 (E_RNA) where: Base-Base interactions energy: -126.553 where: short stacking energy: -75.493 Base-Backbone interact. energy: -0.413 local terms energy: -139.081883 where: bonds (distance) C4'-P energy: -35.510 bonds (distance) P-C4' energy: -43.640 flat angles C4'-P-C4' energy: -30.138 flat angles P-C4'-P energy: -22.510 tors. eta vs tors. theta energy: -7.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -190.966132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.966132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.966132 (E_RNA) where: Base-Base interactions energy: -68.064 where: short stacking energy: -65.086 Base-Backbone interact. energy: -0.286 local terms energy: -122.615660 where: bonds (distance) C4'-P energy: -37.750 bonds (distance) P-C4' energy: -35.028 flat angles C4'-P-C4' energy: -31.146 flat angles P-C4'-P energy: -18.264 tors. eta vs tors. theta energy: -0.427 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: 6 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -190.513781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.513781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.513781 (E_RNA) where: Base-Base interactions energy: -73.613 where: short stacking energy: -65.701 Base-Backbone interact. energy: 0.480 local terms energy: -117.380595 where: bonds (distance) C4'-P energy: -30.804 bonds (distance) P-C4' energy: -30.557 flat angles C4'-P-C4' energy: -28.156 flat angles P-C4'-P energy: -22.317 tors. eta vs tors. theta energy: -5.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -740.148936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.148936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.148936 (E_RNA) where: Base-Base interactions energy: -503.705 where: short stacking energy: -213.155 Base-Backbone interact. energy: -0.669 local terms energy: -235.774459 where: bonds (distance) C4'-P energy: -46.349 bonds (distance) P-C4' energy: -45.827 flat angles C4'-P-C4' energy: -46.815 flat angles P-C4'-P energy: -30.870 tors. eta vs tors. theta energy: -65.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -711.935222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.935222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.935222 (E_RNA) where: Base-Base interactions energy: -491.591 where: short stacking energy: -209.837 Base-Backbone interact. energy: -0.193 local terms energy: -220.150887 where: bonds (distance) C4'-P energy: -39.077 bonds (distance) P-C4' energy: -37.407 flat angles C4'-P-C4' energy: -44.610 flat angles P-C4'-P energy: -35.453 tors. eta vs tors. theta energy: -63.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -688.612472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.612472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.612472 (E_RNA) where: Base-Base interactions energy: -456.992 where: short stacking energy: -206.197 Base-Backbone interact. energy: -0.568 local terms energy: -231.051785 where: bonds (distance) C4'-P energy: -42.200 bonds (distance) P-C4' energy: -44.675 flat angles C4'-P-C4' energy: -45.184 flat angles P-C4'-P energy: -31.170 tors. eta vs tors. theta energy: -67.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -618.228823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.228823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.228823 (E_RNA) where: Base-Base interactions energy: -413.116 where: short stacking energy: -194.601 Base-Backbone interact. energy: -1.174 local terms energy: -203.939040 where: bonds (distance) C4'-P energy: -30.240 bonds (distance) P-C4' energy: -36.936 flat angles C4'-P-C4' energy: -44.282 flat angles P-C4'-P energy: -28.865 tors. eta vs tors. theta energy: -63.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -570.371654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.371654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.371654 (E_RNA) where: Base-Base interactions energy: -381.506 where: short stacking energy: -172.022 Base-Backbone interact. energy: 1.378 local terms energy: -190.243697 where: bonds (distance) C4'-P energy: -25.229 bonds (distance) P-C4' energy: -45.401 flat angles C4'-P-C4' energy: -39.089 flat angles P-C4'-P energy: -29.016 tors. eta vs tors. theta energy: -51.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -350.622878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.622878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.622878 (E_RNA) where: Base-Base interactions energy: -190.173 where: short stacking energy: -84.761 Base-Backbone interact. energy: 0.177 local terms energy: -160.626236 where: bonds (distance) C4'-P energy: -42.457 bonds (distance) P-C4' energy: -36.389 flat angles C4'-P-C4' energy: -42.186 flat angles P-C4'-P energy: -26.285 tors. eta vs tors. theta energy: -13.310 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: 10 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -379.110574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.110574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.110574 (E_RNA) where: Base-Base interactions energy: -247.070 where: short stacking energy: -108.604 Base-Backbone interact. energy: -0.655 local terms energy: -131.385347 where: bonds (distance) C4'-P energy: -33.344 bonds (distance) P-C4' energy: -28.831 flat angles C4'-P-C4' energy: -34.327 flat angles P-C4'-P energy: -16.306 tors. eta vs tors. theta energy: -18.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -287.498148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.498148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.498148 (E_RNA) where: Base-Base interactions energy: -142.337 where: short stacking energy: -75.382 Base-Backbone interact. energy: -0.402 local terms energy: -144.759526 where: bonds (distance) C4'-P energy: -41.016 bonds (distance) P-C4' energy: -32.022 flat angles C4'-P-C4' energy: -29.608 flat angles P-C4'-P energy: -23.159 tors. eta vs tors. theta energy: -18.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -210.944519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.944519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.944519 (E_RNA) where: Base-Base interactions energy: -80.525 where: short stacking energy: -60.250 Base-Backbone interact. energy: 2.236 local terms energy: -132.655506 where: bonds (distance) C4'-P energy: -34.691 bonds (distance) P-C4' energy: -39.234 flat angles C4'-P-C4' energy: -27.424 flat angles P-C4'-P energy: -28.632 tors. eta vs tors. theta energy: -2.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -166.575813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.575813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.575813 (E_RNA) where: Base-Base interactions energy: -58.109 where: short stacking energy: -47.826 Base-Backbone interact. energy: -0.779 local terms energy: -107.688096 where: bonds (distance) C4'-P energy: -28.099 bonds (distance) P-C4' energy: -34.972 flat angles C4'-P-C4' energy: -23.944 flat angles P-C4'-P energy: -31.841 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: 1, replica: 5 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -743.183994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.183994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.183994 (E_RNA) where: Base-Base interactions energy: -515.990 where: short stacking energy: -212.925 Base-Backbone interact. energy: -0.399 local terms energy: -226.795450 where: bonds (distance) C4'-P energy: -45.673 bonds (distance) P-C4' energy: -39.181 flat angles C4'-P-C4' energy: -41.359 flat angles P-C4'-P energy: -32.386 tors. eta vs tors. theta energy: -68.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -695.582922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.582922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.582922 (E_RNA) where: Base-Base interactions energy: -478.037 where: short stacking energy: -209.024 Base-Backbone interact. energy: -1.329 local terms energy: -216.216620 where: bonds (distance) C4'-P energy: -32.481 bonds (distance) P-C4' energy: -38.316 flat angles C4'-P-C4' energy: -44.715 flat angles P-C4'-P energy: -34.473 tors. eta vs tors. theta energy: -66.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -694.898121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.898121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.898121 (E_RNA) where: Base-Base interactions energy: -460.150 where: short stacking energy: -209.994 Base-Backbone interact. energy: -0.110 local terms energy: -234.637885 where: bonds (distance) C4'-P energy: -43.422 bonds (distance) P-C4' energy: -38.225 flat angles C4'-P-C4' energy: -50.181 flat angles P-C4'-P energy: -36.893 tors. eta vs tors. theta energy: -65.918 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: 4 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -619.420399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.420399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.420399 (E_RNA) where: Base-Base interactions energy: -406.618 where: short stacking energy: -199.678 Base-Backbone interact. energy: -2.027 local terms energy: -210.775783 where: bonds (distance) C4'-P energy: -40.658 bonds (distance) P-C4' energy: -27.522 flat angles C4'-P-C4' energy: -42.878 flat angles P-C4'-P energy: -36.479 tors. eta vs tors. theta energy: -63.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -557.666568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.666568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.666568 (E_RNA) where: Base-Base interactions energy: -369.912 where: short stacking energy: -165.866 Base-Backbone interact. energy: 0.238 local terms energy: -187.992384 where: bonds (distance) C4'-P energy: -40.448 bonds (distance) P-C4' energy: -37.047 flat angles C4'-P-C4' energy: -41.232 flat angles P-C4'-P energy: -24.092 tors. eta vs tors. theta energy: -45.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -400.460524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.460524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.460524 (E_RNA) where: Base-Base interactions energy: -243.424 where: short stacking energy: -123.506 Base-Backbone interact. energy: -0.079 local terms energy: -156.957726 where: bonds (distance) C4'-P energy: -36.027 bonds (distance) P-C4' energy: -35.943 flat angles C4'-P-C4' energy: -40.520 flat angles P-C4'-P energy: -17.443 tors. eta vs tors. theta energy: -27.024 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: 2 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -357.558810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.558810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.558810 (E_RNA) where: Base-Base interactions energy: -199.814 where: short stacking energy: -105.113 Base-Backbone interact. energy: -0.188 local terms energy: -157.556641 where: bonds (distance) C4'-P energy: -39.591 bonds (distance) P-C4' energy: -36.623 flat angles C4'-P-C4' energy: -27.162 flat angles P-C4'-P energy: -28.667 tors. eta vs tors. theta energy: -25.513 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: 8, replica: 8 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -296.774581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.774581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.774581 (E_RNA) where: Base-Base interactions energy: -162.819 where: short stacking energy: -80.899 Base-Backbone interact. energy: -0.415 local terms energy: -133.540710 where: bonds (distance) C4'-P energy: -37.742 bonds (distance) P-C4' energy: -39.644 flat angles C4'-P-C4' energy: -29.944 flat angles P-C4'-P energy: -18.165 tors. eta vs tors. theta energy: -8.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -198.946074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.946074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.946074 (E_RNA) where: Base-Base interactions energy: -70.016 where: short stacking energy: -58.238 Base-Backbone interact. energy: -0.639 local terms energy: -128.291677 where: bonds (distance) C4'-P energy: -40.503 bonds (distance) P-C4' energy: -35.275 flat angles C4'-P-C4' energy: -19.523 flat angles P-C4'-P energy: -28.015 tors. eta vs tors. theta energy: -4.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -181.612174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.612174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.612174 (E_RNA) where: Base-Base interactions energy: -59.279 where: short stacking energy: -53.654 Base-Backbone interact. energy: 1.280 local terms energy: -123.613020 where: bonds (distance) C4'-P energy: -33.469 bonds (distance) P-C4' energy: -45.106 flat angles C4'-P-C4' energy: -27.807 flat angles P-C4'-P energy: -19.409 tors. eta vs tors. theta energy: 2.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -743.375620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.375620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.375620 (E_RNA) where: Base-Base interactions energy: -513.023 where: short stacking energy: -207.776 Base-Backbone interact. energy: -1.085 local terms energy: -229.268367 where: bonds (distance) C4'-P energy: -42.212 bonds (distance) P-C4' energy: -43.712 flat angles C4'-P-C4' energy: -44.771 flat angles P-C4'-P energy: -35.578 tors. eta vs tors. theta energy: -62.996 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: 176 Temperature: 0.950000 Total energy: -708.655402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.655402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.655402 (E_RNA) where: Base-Base interactions energy: -489.718 where: short stacking energy: -216.569 Base-Backbone interact. energy: -1.308 local terms energy: -217.628850 where: bonds (distance) C4'-P energy: -41.456 bonds (distance) P-C4' energy: -41.209 flat angles C4'-P-C4' energy: -38.353 flat angles P-C4'-P energy: -30.461 tors. eta vs tors. theta energy: -66.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -674.821262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.821262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.821262 (E_RNA) where: Base-Base interactions energy: -454.785 where: short stacking energy: -199.488 Base-Backbone interact. energy: -0.499 local terms energy: -219.537384 where: bonds (distance) C4'-P energy: -37.189 bonds (distance) P-C4' energy: -45.303 flat angles C4'-P-C4' energy: -44.815 flat angles P-C4'-P energy: -31.471 tors. eta vs tors. theta energy: -60.760 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: 4 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -610.296219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.296219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.296219 (E_RNA) where: Base-Base interactions energy: -395.781 where: short stacking energy: -183.723 Base-Backbone interact. energy: -0.399 local terms energy: -214.115951 where: bonds (distance) C4'-P energy: -42.506 bonds (distance) P-C4' energy: -38.094 flat angles C4'-P-C4' energy: -46.623 flat angles P-C4'-P energy: -31.789 tors. eta vs tors. theta energy: -55.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -555.790386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.790386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.790386 (E_RNA) where: Base-Base interactions energy: -381.943 where: short stacking energy: -170.203 Base-Backbone interact. energy: -0.643 local terms energy: -173.204024 where: bonds (distance) C4'-P energy: -37.091 bonds (distance) P-C4' energy: -25.740 flat angles C4'-P-C4' energy: -45.500 flat angles P-C4'-P energy: -17.977 tors. eta vs tors. theta energy: -46.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -407.989996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.989996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.989996 (E_RNA) where: Base-Base interactions energy: -248.119 where: short stacking energy: -123.490 Base-Backbone interact. energy: 2.430 local terms energy: -162.300787 where: bonds (distance) C4'-P energy: -36.350 bonds (distance) P-C4' energy: -33.067 flat angles C4'-P-C4' energy: -39.447 flat angles P-C4'-P energy: -19.377 tors. eta vs tors. theta energy: -34.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -342.414400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.414400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.414400 (E_RNA) where: Base-Base interactions energy: -195.718 where: short stacking energy: -101.093 Base-Backbone interact. energy: 0.221 local terms energy: -146.917198 where: bonds (distance) C4'-P energy: -35.073 bonds (distance) P-C4' energy: -34.939 flat angles C4'-P-C4' energy: -43.198 flat angles P-C4'-P energy: -24.455 tors. eta vs tors. theta energy: -9.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -295.956509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.956509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.956509 (E_RNA) where: Base-Base interactions energy: -174.278 where: short stacking energy: -97.859 Base-Backbone interact. energy: 2.324 local terms energy: -124.002705 where: bonds (distance) C4'-P energy: -31.206 bonds (distance) P-C4' energy: -31.872 flat angles C4'-P-C4' energy: -31.766 flat angles P-C4'-P energy: -18.201 tors. eta vs tors. theta energy: -10.957 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: 7 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -185.425282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.425282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.425282 (E_RNA) where: Base-Base interactions energy: -56.921 where: short stacking energy: -49.373 Base-Backbone interact. energy: -1.057 local terms energy: -127.447884 where: bonds (distance) C4'-P energy: -32.878 bonds (distance) P-C4' energy: -37.878 flat angles C4'-P-C4' energy: -35.557 flat angles P-C4'-P energy: -25.315 tors. eta vs tors. theta energy: 4.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -184.954889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.954889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.954889 (E_RNA) where: Base-Base interactions energy: -62.727 where: short stacking energy: -55.842 Base-Backbone interact. energy: -0.194 local terms energy: -122.034496 where: bonds (distance) C4'-P energy: -42.647 bonds (distance) P-C4' energy: -37.303 flat angles C4'-P-C4' energy: -33.057 flat angles P-C4'-P energy: -2.224 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: 1, replica: 5 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -724.025873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.025873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.025873 (E_RNA) where: Base-Base interactions energy: -502.976 where: short stacking energy: -202.668 Base-Backbone interact. energy: -0.900 local terms energy: -220.149740 where: bonds (distance) C4'-P energy: -39.787 bonds (distance) P-C4' energy: -36.431 flat angles C4'-P-C4' energy: -47.341 flat angles P-C4'-P energy: -34.402 tors. eta vs tors. theta energy: -62.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -699.456268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.456268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.456268 (E_RNA) where: Base-Base interactions energy: -474.106 where: short stacking energy: -207.372 Base-Backbone interact. energy: -1.444 local terms energy: -223.906334 where: bonds (distance) C4'-P energy: -40.887 bonds (distance) P-C4' energy: -36.831 flat angles C4'-P-C4' energy: -41.323 flat angles P-C4'-P energy: -36.315 tors. eta vs tors. theta energy: -68.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -664.760990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.760990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.760990 (E_RNA) where: Base-Base interactions energy: -449.152 where: short stacking energy: -185.970 Base-Backbone interact. energy: 0.155 local terms energy: -215.763964 where: bonds (distance) C4'-P energy: -46.667 bonds (distance) P-C4' energy: -39.302 flat angles C4'-P-C4' energy: -46.345 flat angles P-C4'-P energy: -28.215 tors. eta vs tors. theta energy: -55.235 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: 4, replica: 4 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -628.104844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.104844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.104844 (E_RNA) where: Base-Base interactions energy: -417.508 where: short stacking energy: -204.890 Base-Backbone interact. energy: -1.228 local terms energy: -209.369472 where: bonds (distance) C4'-P energy: -38.907 bonds (distance) P-C4' energy: -34.749 flat angles C4'-P-C4' energy: -43.375 flat angles P-C4'-P energy: -29.959 tors. eta vs tors. theta energy: -62.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -568.882212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.882212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.882212 (E_RNA) where: Base-Base interactions energy: -374.583 where: short stacking energy: -175.377 Base-Backbone interact. energy: -0.291 local terms energy: -194.007551 where: bonds (distance) C4'-P energy: -36.383 bonds (distance) P-C4' energy: -44.503 flat angles C4'-P-C4' energy: -41.988 flat angles P-C4'-P energy: -26.223 tors. eta vs tors. theta energy: -44.909 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: 10 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -424.608571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.608571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.608571 (E_RNA) where: Base-Base interactions energy: -253.506 where: short stacking energy: -108.503 Base-Backbone interact. energy: -1.766 local terms energy: -169.336301 where: bonds (distance) C4'-P energy: -34.846 bonds (distance) P-C4' energy: -42.666 flat angles C4'-P-C4' energy: -39.613 flat angles P-C4'-P energy: -27.615 tors. eta vs tors. theta energy: -24.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -350.890768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.890768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.890768 (E_RNA) where: Base-Base interactions energy: -205.261 where: short stacking energy: -102.990 Base-Backbone interact. energy: -0.436 local terms energy: -145.193667 where: bonds (distance) C4'-P energy: -32.222 bonds (distance) P-C4' energy: -33.352 flat angles C4'-P-C4' energy: -35.244 flat angles P-C4'-P energy: -19.299 tors. eta vs tors. theta energy: -25.077 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: 8 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -264.226887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.226887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.226887 (E_RNA) where: Base-Base interactions energy: -134.040 where: short stacking energy: -73.287 Base-Backbone interact. energy: -0.834 local terms energy: -129.353143 where: bonds (distance) C4'-P energy: -36.583 bonds (distance) P-C4' energy: -45.798 flat angles C4'-P-C4' energy: -28.826 flat angles P-C4'-P energy: -12.749 tors. eta vs tors. theta energy: -5.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -192.688721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.688721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.688721 (E_RNA) where: Base-Base interactions energy: -63.425 where: short stacking energy: -62.095 Base-Backbone interact. energy: 0.309 local terms energy: -129.572881 where: bonds (distance) C4'-P energy: -35.800 bonds (distance) P-C4' energy: -30.687 flat angles C4'-P-C4' energy: -31.105 flat angles P-C4'-P energy: -23.539 tors. eta vs tors. theta energy: -8.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -168.326105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.326105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.326105 (E_RNA) where: Base-Base interactions energy: -59.290 where: short stacking energy: -50.724 Base-Backbone interact. energy: 0.378 local terms energy: -109.414768 where: bonds (distance) C4'-P energy: -34.231 bonds (distance) P-C4' energy: -27.902 flat angles C4'-P-C4' energy: -31.527 flat angles P-C4'-P energy: -18.113 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: 178 Temperature: 0.900000 Total energy: -736.501553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.501553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.501553 (E_RNA) where: Base-Base interactions energy: -510.380 where: short stacking energy: -213.099 Base-Backbone interact. energy: -1.053 local terms energy: -225.068613 where: bonds (distance) C4'-P energy: -40.459 bonds (distance) P-C4' energy: -38.186 flat angles C4'-P-C4' energy: -48.852 flat angles P-C4'-P energy: -32.580 tors. eta vs tors. theta energy: -64.992 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: 2, replica: 9 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -703.901297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.901297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.901297 (E_RNA) where: Base-Base interactions energy: -481.509 where: short stacking energy: -207.024 Base-Backbone interact. energy: 1.515 local terms energy: -223.907966 where: bonds (distance) C4'-P energy: -46.416 bonds (distance) P-C4' energy: -43.376 flat angles C4'-P-C4' energy: -43.358 flat angles P-C4'-P energy: -29.258 tors. eta vs tors. theta energy: -61.500 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: 3, replica: 4 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -632.894741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.894741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.894741 (E_RNA) where: Base-Base interactions energy: -425.012 where: short stacking energy: -197.052 Base-Backbone interact. energy: -0.264 local terms energy: -207.618672 where: bonds (distance) C4'-P energy: -40.014 bonds (distance) P-C4' energy: -42.154 flat angles C4'-P-C4' energy: -43.254 flat angles P-C4'-P energy: -24.112 tors. eta vs tors. theta energy: -58.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -667.537462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.537462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.537462 (E_RNA) where: Base-Base interactions energy: -466.092 where: short stacking energy: -202.685 Base-Backbone interact. energy: -0.674 local terms energy: -200.771110 where: bonds (distance) C4'-P energy: -36.350 bonds (distance) P-C4' energy: -36.033 flat angles C4'-P-C4' energy: -39.911 flat angles P-C4'-P energy: -31.282 tors. eta vs tors. theta energy: -57.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -546.962342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.962342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.962342 (E_RNA) where: Base-Base interactions energy: -349.996 where: short stacking energy: -164.395 Base-Backbone interact. energy: -0.527 local terms energy: -196.439060 where: bonds (distance) C4'-P energy: -35.488 bonds (distance) P-C4' energy: -37.487 flat angles C4'-P-C4' energy: -37.483 flat angles P-C4'-P energy: -36.786 tors. eta vs tors. theta energy: -49.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -453.136240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.136240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.136240 (E_RNA) where: Base-Base interactions energy: -289.693 where: short stacking energy: -136.838 Base-Backbone interact. energy: -0.591 local terms energy: -162.852480 where: bonds (distance) C4'-P energy: -41.393 bonds (distance) P-C4' energy: -40.424 flat angles C4'-P-C4' energy: -32.314 flat angles P-C4'-P energy: -24.077 tors. eta vs tors. theta energy: -24.645 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: 7, replica: 2 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -319.302745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.302745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.302745 (E_RNA) where: Base-Base interactions energy: -187.568 where: short stacking energy: -85.905 Base-Backbone interact. energy: 0.342 local terms energy: -132.076670 where: bonds (distance) C4'-P energy: -29.090 bonds (distance) P-C4' energy: -37.234 flat angles C4'-P-C4' energy: -32.764 flat angles P-C4'-P energy: -20.274 tors. eta vs tors. theta energy: -12.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -264.780933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.780933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.780933 (E_RNA) where: Base-Base interactions energy: -123.323 where: short stacking energy: -78.676 Base-Backbone interact. energy: 2.341 local terms energy: -143.798945 where: bonds (distance) C4'-P energy: -37.967 bonds (distance) P-C4' energy: -36.555 flat angles C4'-P-C4' energy: -39.177 flat angles P-C4'-P energy: -21.127 tors. eta vs tors. theta energy: -8.972 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: 6 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -176.940843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.940843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.940843 (E_RNA) where: Base-Base interactions energy: -46.492 where: short stacking energy: -44.506 Base-Backbone interact. energy: -0.719 local terms energy: -129.729952 where: bonds (distance) C4'-P energy: -36.295 bonds (distance) P-C4' energy: -44.754 flat angles C4'-P-C4' energy: -24.764 flat angles P-C4'-P energy: -19.105 tors. eta vs tors. theta energy: -4.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -187.853526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.853526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.853526 (E_RNA) where: Base-Base interactions energy: -67.382 where: short stacking energy: -53.469 Base-Backbone interact. energy: -0.329 local terms energy: -120.143147 where: bonds (distance) C4'-P energy: -35.167 bonds (distance) P-C4' energy: -31.769 flat angles C4'-P-C4' energy: -32.184 flat angles P-C4'-P energy: -18.210 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: 1, replica: 5 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -736.896417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.896417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.896417 (E_RNA) where: Base-Base interactions energy: -514.402 where: short stacking energy: -219.333 Base-Backbone interact. energy: -0.767 local terms energy: -221.726745 where: bonds (distance) C4'-P energy: -35.848 bonds (distance) P-C4' energy: -38.434 flat angles C4'-P-C4' energy: -48.993 flat angles P-C4'-P energy: -30.065 tors. eta vs tors. theta energy: -68.387 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: 9 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -702.663743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.663743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.663743 (E_RNA) where: Base-Base interactions energy: -491.429 where: short stacking energy: -198.397 Base-Backbone interact. energy: -0.310 local terms energy: -210.924175 where: bonds (distance) C4'-P energy: -38.073 bonds (distance) P-C4' energy: -42.223 flat angles C4'-P-C4' energy: -43.205 flat angles P-C4'-P energy: -29.474 tors. eta vs tors. theta energy: -57.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -626.720307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.720307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.720307 (E_RNA) where: Base-Base interactions energy: -431.376 where: short stacking energy: -199.508 Base-Backbone interact. energy: 0.804 local terms energy: -196.147766 where: bonds (distance) C4'-P energy: -32.633 bonds (distance) P-C4' energy: -32.003 flat angles C4'-P-C4' energy: -41.818 flat angles P-C4'-P energy: -27.755 tors. eta vs tors. theta energy: -61.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -672.889847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.889847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.889847 (E_RNA) where: Base-Base interactions energy: -458.089 where: short stacking energy: -198.110 Base-Backbone interact. energy: -0.868 local terms energy: -213.932976 where: bonds (distance) C4'-P energy: -34.920 bonds (distance) P-C4' energy: -36.315 flat angles C4'-P-C4' energy: -47.940 flat angles P-C4'-P energy: -30.107 tors. eta vs tors. theta energy: -64.651 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: 3 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -553.832652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.832652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.832652 (E_RNA) where: Base-Base interactions energy: -358.032 where: short stacking energy: -160.118 Base-Backbone interact. energy: -0.028 local terms energy: -195.773003 where: bonds (distance) C4'-P energy: -37.043 bonds (distance) P-C4' energy: -35.303 flat angles C4'-P-C4' energy: -44.456 flat angles P-C4'-P energy: -28.626 tors. eta vs tors. theta energy: -50.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -449.555948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.555948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.555948 (E_RNA) where: Base-Base interactions energy: -279.120 where: short stacking energy: -124.468 Base-Backbone interact. energy: 0.103 local terms energy: -170.539236 where: bonds (distance) C4'-P energy: -44.180 bonds (distance) P-C4' energy: -36.364 flat angles C4'-P-C4' energy: -37.754 flat angles P-C4'-P energy: -18.187 tors. eta vs tors. theta energy: -34.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -313.743209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.743209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.743209 (E_RNA) where: Base-Base interactions energy: -167.404 where: short stacking energy: -92.928 Base-Backbone interact. energy: -0.618 local terms energy: -145.721228 where: bonds (distance) C4'-P energy: -35.162 bonds (distance) P-C4' energy: -34.533 flat angles C4'-P-C4' energy: -39.754 flat angles P-C4'-P energy: -24.927 tors. eta vs tors. theta energy: -11.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -263.392583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.392583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.392583 (E_RNA) where: Base-Base interactions energy: -135.655 where: short stacking energy: -84.209 Base-Backbone interact. energy: -0.116 local terms energy: -127.621650 where: bonds (distance) C4'-P energy: -33.826 bonds (distance) P-C4' energy: -35.924 flat angles C4'-P-C4' energy: -29.064 flat angles P-C4'-P energy: -22.534 tors. eta vs tors. theta energy: -6.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -181.869659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.869659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.869659 (E_RNA) where: Base-Base interactions energy: -59.538 where: short stacking energy: -44.975 Base-Backbone interact. energy: -0.220 local terms energy: -122.111680 where: bonds (distance) C4'-P energy: -33.886 bonds (distance) P-C4' energy: -29.000 flat angles C4'-P-C4' energy: -34.261 flat angles P-C4'-P energy: -26.336 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: 7 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -190.559675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.559675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.559675 (E_RNA) where: Base-Base interactions energy: -73.359 where: short stacking energy: -51.153 Base-Backbone interact. energy: -0.460 local terms energy: -116.741118 where: bonds (distance) C4'-P energy: -36.662 bonds (distance) P-C4' energy: -40.393 flat angles C4'-P-C4' energy: -26.225 flat angles P-C4'-P energy: -17.920 tors. eta vs tors. theta energy: 4.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -733.812216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.812216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.812216 (E_RNA) where: Base-Base interactions energy: -497.044 where: short stacking energy: -212.845 Base-Backbone interact. energy: 1.459 local terms energy: -238.227388 where: bonds (distance) C4'-P energy: -46.511 bonds (distance) P-C4' energy: -45.566 flat angles C4'-P-C4' energy: -47.680 flat angles P-C4'-P energy: -34.000 tors. eta vs tors. theta energy: -64.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -690.882517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.882517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.882517 (E_RNA) where: Base-Base interactions energy: -470.934 where: short stacking energy: -189.312 Base-Backbone interact. energy: 0.188 local terms energy: -220.136690 where: bonds (distance) C4'-P energy: -36.763 bonds (distance) P-C4' energy: -46.761 flat angles C4'-P-C4' energy: -46.688 flat angles P-C4'-P energy: -32.156 tors. eta vs tors. theta energy: -57.769 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: 4 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -610.608194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.608194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.608194 (E_RNA) where: Base-Base interactions energy: -394.827 where: short stacking energy: -181.867 Base-Backbone interact. energy: -0.774 local terms energy: -215.007878 where: bonds (distance) C4'-P energy: -41.961 bonds (distance) P-C4' energy: -39.351 flat angles C4'-P-C4' energy: -44.402 flat angles P-C4'-P energy: -34.037 tors. eta vs tors. theta energy: -55.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -674.744140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.744140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.744140 (E_RNA) where: Base-Base interactions energy: -448.341 where: short stacking energy: -205.289 Base-Backbone interact. energy: -0.131 local terms energy: -226.271713 where: bonds (distance) C4'-P energy: -36.013 bonds (distance) P-C4' energy: -36.371 flat angles C4'-P-C4' energy: -48.551 flat angles P-C4'-P energy: -37.953 tors. eta vs tors. theta energy: -67.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -557.312780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.312780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.312780 (E_RNA) where: Base-Base interactions energy: -367.873 where: short stacking energy: -166.722 Base-Backbone interact. energy: -1.143 local terms energy: -188.297491 where: bonds (distance) C4'-P energy: -32.261 bonds (distance) P-C4' energy: -39.992 flat angles C4'-P-C4' energy: -37.123 flat angles P-C4'-P energy: -27.161 tors. eta vs tors. theta energy: -51.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -420.759810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.759810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.759810 (E_RNA) where: Base-Base interactions energy: -250.111 where: short stacking energy: -140.743 Base-Backbone interact. energy: -0.439 local terms energy: -170.209253 where: bonds (distance) C4'-P energy: -33.166 bonds (distance) P-C4' energy: -33.382 flat angles C4'-P-C4' energy: -37.747 flat angles P-C4'-P energy: -30.251 tors. eta vs tors. theta energy: -35.663 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: 2 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -291.923787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.923787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.923787 (E_RNA) where: Base-Base interactions energy: -158.927 where: short stacking energy: -99.153 Base-Backbone interact. energy: -1.491 local terms energy: -131.505272 where: bonds (distance) C4'-P energy: -35.649 bonds (distance) P-C4' energy: -30.351 flat angles C4'-P-C4' energy: -32.915 flat angles P-C4'-P energy: -21.292 tors. eta vs tors. theta energy: -11.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -275.574039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.574039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.574039 (E_RNA) where: Base-Base interactions energy: -130.471 where: short stacking energy: -62.943 Base-Backbone interact. energy: -0.637 local terms energy: -144.466772 where: bonds (distance) C4'-P energy: -32.823 bonds (distance) P-C4' energy: -44.152 flat angles C4'-P-C4' energy: -43.615 flat angles P-C4'-P energy: -22.166 tors. eta vs tors. theta energy: -1.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -186.258346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.258346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.258346 (E_RNA) where: Base-Base interactions energy: -55.724 where: short stacking energy: -45.277 Base-Backbone interact. energy: -0.704 local terms energy: -129.830728 where: bonds (distance) C4'-P energy: -38.823 bonds (distance) P-C4' energy: -42.395 flat angles C4'-P-C4' energy: -33.009 flat angles P-C4'-P energy: -17.009 tors. eta vs tors. theta energy: 1.405 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: 6 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -192.074262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.074262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.074262 (E_RNA) where: Base-Base interactions energy: -72.882 where: short stacking energy: -58.558 Base-Backbone interact. energy: 0.353 local terms energy: -119.544504 where: bonds (distance) C4'-P energy: -33.793 bonds (distance) P-C4' energy: -37.553 flat angles C4'-P-C4' energy: -29.272 flat angles P-C4'-P energy: -16.441 tors. eta vs tors. theta energy: -2.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -727.821865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.821865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.821865 (E_RNA) where: Base-Base interactions energy: -504.805 where: short stacking energy: -214.303 Base-Backbone interact. energy: -0.686 local terms energy: -222.331529 where: bonds (distance) C4'-P energy: -45.898 bonds (distance) P-C4' energy: -39.165 flat angles C4'-P-C4' energy: -46.687 flat angles P-C4'-P energy: -25.708 tors. eta vs tors. theta energy: -64.874 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: 9 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -701.714078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.714078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.714078 (E_RNA) where: Base-Base interactions energy: -480.080 where: short stacking energy: -193.117 Base-Backbone interact. energy: -0.403 local terms energy: -221.231995 where: bonds (distance) C4'-P energy: -42.359 bonds (distance) P-C4' energy: -42.388 flat angles C4'-P-C4' energy: -43.871 flat angles P-C4'-P energy: -35.658 tors. eta vs tors. theta energy: -56.957 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: 4 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -617.602502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.602502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.602502 (E_RNA) where: Base-Base interactions energy: -423.708 where: short stacking energy: -189.325 Base-Backbone interact. energy: 0.585 local terms energy: -194.479128 where: bonds (distance) C4'-P energy: -29.779 bonds (distance) P-C4' energy: -40.598 flat angles C4'-P-C4' energy: -40.535 flat angles P-C4'-P energy: -21.371 tors. eta vs tors. theta energy: -62.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -668.675938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.675938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.675938 (E_RNA) where: Base-Base interactions energy: -451.658 where: short stacking energy: -208.784 Base-Backbone interact. energy: -0.715 local terms energy: -216.302349 where: bonds (distance) C4'-P energy: -38.078 bonds (distance) P-C4' energy: -39.658 flat angles C4'-P-C4' energy: -41.513 flat angles P-C4'-P energy: -31.522 tors. eta vs tors. theta energy: -65.530 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: 3 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -555.200386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.200386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.200386 (E_RNA) where: Base-Base interactions energy: -366.413 where: short stacking energy: -169.427 Base-Backbone interact. energy: 1.073 local terms energy: -189.860171 where: bonds (distance) C4'-P energy: -33.663 bonds (distance) P-C4' energy: -34.911 flat angles C4'-P-C4' energy: -35.866 flat angles P-C4'-P energy: -31.043 tors. eta vs tors. theta energy: -54.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -444.650312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.650312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.650312 (E_RNA) where: Base-Base interactions energy: -275.515 where: short stacking energy: -138.507 Base-Backbone interact. energy: -1.002 local terms energy: -168.132857 where: bonds (distance) C4'-P energy: -35.757 bonds (distance) P-C4' energy: -37.688 flat angles C4'-P-C4' energy: -40.339 flat angles P-C4'-P energy: -29.375 tors. eta vs tors. theta energy: -24.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -284.677351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.677351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.677351 (E_RNA) where: Base-Base interactions energy: -149.599 where: short stacking energy: -86.873 Base-Backbone interact. energy: -2.405 local terms energy: -132.673316 where: bonds (distance) C4'-P energy: -33.238 bonds (distance) P-C4' energy: -33.748 flat angles C4'-P-C4' energy: -35.006 flat angles P-C4'-P energy: -17.871 tors. eta vs tors. theta energy: -12.811 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: 7 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -214.581649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.581649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.581649 (E_RNA) where: Base-Base interactions energy: -99.036 where: short stacking energy: -63.986 Base-Backbone interact. energy: 0.669 local terms energy: -116.214391 where: bonds (distance) C4'-P energy: -30.510 bonds (distance) P-C4' energy: -35.991 flat angles C4'-P-C4' energy: -32.525 flat angles P-C4'-P energy: -23.138 tors. eta vs tors. theta energy: 5.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -257.713718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.713718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.713718 (E_RNA) where: Base-Base interactions energy: -140.800 where: short stacking energy: -60.527 Base-Backbone interact. energy: -1.747 local terms energy: -115.166886 where: bonds (distance) C4'-P energy: -28.685 bonds (distance) P-C4' energy: -38.837 flat angles C4'-P-C4' energy: -27.296 flat angles P-C4'-P energy: -19.344 tors. eta vs tors. theta energy: -1.004 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: 10, replica: 6 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -184.801170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.801170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.801170 (E_RNA) where: Base-Base interactions energy: -76.334 where: short stacking energy: -63.261 Base-Backbone interact. energy: -0.448 local terms energy: -108.019774 where: bonds (distance) C4'-P energy: -28.185 bonds (distance) P-C4' energy: -33.053 flat angles C4'-P-C4' energy: -33.467 flat angles P-C4'-P energy: -11.494 tors. eta vs tors. theta energy: -1.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -728.102234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.102234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.102234 (E_RNA) where: Base-Base interactions energy: -499.591 where: short stacking energy: -212.723 Base-Backbone interact. energy: -0.637 local terms energy: -227.874447 where: bonds (distance) C4'-P energy: -42.933 bonds (distance) P-C4' energy: -45.466 flat angles C4'-P-C4' energy: -42.551 flat angles P-C4'-P energy: -27.861 tors. eta vs tors. theta energy: -69.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -696.340869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.340869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.340869 (E_RNA) where: Base-Base interactions energy: -475.229 where: short stacking energy: -191.667 Base-Backbone interact. energy: -0.893 local terms energy: -220.218789 where: bonds (distance) C4'-P energy: -32.124 bonds (distance) P-C4' energy: -43.392 flat angles C4'-P-C4' energy: -51.867 flat angles P-C4'-P energy: -35.857 tors. eta vs tors. theta energy: -56.978 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: 3, replica: 1 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -675.760845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.760845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.760845 (E_RNA) where: Base-Base interactions energy: -460.737 where: short stacking energy: -194.915 Base-Backbone interact. energy: -0.281 local terms energy: -214.743113 where: bonds (distance) C4'-P energy: -42.322 bonds (distance) P-C4' energy: -40.380 flat angles C4'-P-C4' energy: -43.659 flat angles P-C4'-P energy: -33.577 tors. eta vs tors. theta energy: -54.804 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: 4 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -594.183961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.183961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.183961 (E_RNA) where: Base-Base interactions energy: -384.356 where: short stacking energy: -177.797 Base-Backbone interact. energy: -0.571 local terms energy: -209.256789 where: bonds (distance) C4'-P energy: -42.062 bonds (distance) P-C4' energy: -46.101 flat angles C4'-P-C4' energy: -39.578 flat angles P-C4'-P energy: -26.449 tors. eta vs tors. theta energy: -55.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -558.345677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.345677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.345677 (E_RNA) where: Base-Base interactions energy: -372.602 where: short stacking energy: -173.363 Base-Backbone interact. energy: -0.077 local terms energy: -185.667612 where: bonds (distance) C4'-P energy: -31.371 bonds (distance) P-C4' energy: -41.294 flat angles C4'-P-C4' energy: -34.881 flat angles P-C4'-P energy: -28.070 tors. eta vs tors. theta energy: -50.052 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: 10 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -418.125761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.125761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.125761 (E_RNA) where: Base-Base interactions energy: -263.460 where: short stacking energy: -130.006 Base-Backbone interact. energy: -0.169 local terms energy: -154.496825 where: bonds (distance) C4'-P energy: -28.409 bonds (distance) P-C4' energy: -37.599 flat angles C4'-P-C4' energy: -34.709 flat angles P-C4'-P energy: -19.439 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: 7, replica: 7 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -256.185283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.185283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.185283 (E_RNA) where: Base-Base interactions energy: -122.186 where: short stacking energy: -83.625 Base-Backbone interact. energy: -0.960 local terms energy: -133.039290 where: bonds (distance) C4'-P energy: -28.481 bonds (distance) P-C4' energy: -41.576 flat angles C4'-P-C4' energy: -32.062 flat angles P-C4'-P energy: -19.697 tors. eta vs tors. theta energy: -11.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -275.866190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.866190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.866190 (E_RNA) where: Base-Base interactions energy: -146.186 where: short stacking energy: -93.895 Base-Backbone interact. energy: 0.155 local terms energy: -129.835925 where: bonds (distance) C4'-P energy: -30.323 bonds (distance) P-C4' energy: -36.935 flat angles C4'-P-C4' energy: -29.766 flat angles P-C4'-P energy: -18.388 tors. eta vs tors. theta energy: -14.426 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: 6 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -208.396069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.396069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.396069 (E_RNA) where: Base-Base interactions energy: -69.280 where: short stacking energy: -48.999 Base-Backbone interact. energy: 2.746 local terms energy: -141.861776 where: bonds (distance) C4'-P energy: -38.314 bonds (distance) P-C4' energy: -38.572 flat angles C4'-P-C4' energy: -37.544 flat angles P-C4'-P energy: -28.922 tors. eta vs tors. theta energy: 1.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -178.800084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.800084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.800084 (E_RNA) where: Base-Base interactions energy: -81.677 where: short stacking energy: -61.961 Base-Backbone interact. energy: -1.073 local terms energy: -96.050399 where: bonds (distance) C4'-P energy: -26.543 bonds (distance) P-C4' energy: -38.541 flat angles C4'-P-C4' energy: -12.846 flat angles P-C4'-P energy: -22.303 tors. eta vs tors. theta energy: 4.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -736.593241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.593241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.593241 (E_RNA) where: Base-Base interactions energy: -502.283 where: short stacking energy: -214.417 Base-Backbone interact. energy: 1.030 local terms energy: -235.341035 where: bonds (distance) C4'-P energy: -38.840 bonds (distance) P-C4' energy: -39.764 flat angles C4'-P-C4' energy: -52.285 flat angles P-C4'-P energy: -38.277 tors. eta vs tors. theta energy: -66.175 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: 9 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -690.589423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.589423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.589423 (E_RNA) where: Base-Base interactions energy: -470.755 where: short stacking energy: -193.214 Base-Backbone interact. energy: -0.018 local terms energy: -219.816719 where: bonds (distance) C4'-P energy: -46.764 bonds (distance) P-C4' energy: -44.007 flat angles C4'-P-C4' energy: -44.028 flat angles P-C4'-P energy: -28.832 tors. eta vs tors. theta energy: -56.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -680.479506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.479506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.479506 (E_RNA) where: Base-Base interactions energy: -442.169 where: short stacking energy: -197.796 Base-Backbone interact. energy: -0.148 local terms energy: -238.161605 where: bonds (distance) C4'-P energy: -43.319 bonds (distance) P-C4' energy: -46.502 flat angles C4'-P-C4' energy: -45.304 flat angles P-C4'-P energy: -34.658 tors. eta vs tors. theta energy: -68.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -594.955906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.955906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.955906 (E_RNA) where: Base-Base interactions energy: -385.494 where: short stacking energy: -175.780 Base-Backbone interact. energy: -2.026 local terms energy: -207.435811 where: bonds (distance) C4'-P energy: -32.135 bonds (distance) P-C4' energy: -42.528 flat angles C4'-P-C4' energy: -47.115 flat angles P-C4'-P energy: -30.871 tors. eta vs tors. theta energy: -54.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -551.067245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.067245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.067245 (E_RNA) where: Base-Base interactions energy: -360.123 where: short stacking energy: -160.712 Base-Backbone interact. energy: -0.302 local terms energy: -190.642258 where: bonds (distance) C4'-P energy: -34.613 bonds (distance) P-C4' energy: -42.330 flat angles C4'-P-C4' energy: -37.962 flat angles P-C4'-P energy: -28.605 tors. eta vs tors. theta energy: -47.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -413.151995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.151995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.151995 (E_RNA) where: Base-Base interactions energy: -258.384 where: short stacking energy: -121.121 Base-Backbone interact. energy: 0.950 local terms energy: -155.718035 where: bonds (distance) C4'-P energy: -36.807 bonds (distance) P-C4' energy: -38.650 flat angles C4'-P-C4' energy: -29.928 flat angles P-C4'-P energy: -24.475 tors. eta vs tors. theta energy: -25.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -257.800102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.800102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.800102 (E_RNA) where: Base-Base interactions energy: -118.026 where: short stacking energy: -75.730 Base-Backbone interact. energy: 0.430 local terms energy: -140.204836 where: bonds (distance) C4'-P energy: -34.272 bonds (distance) P-C4' energy: -40.823 flat angles C4'-P-C4' energy: -33.630 flat angles P-C4'-P energy: -19.989 tors. eta vs tors. theta energy: -11.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -270.849669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.849669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.849669 (E_RNA) where: Base-Base interactions energy: -140.107 where: short stacking energy: -85.792 Base-Backbone interact. energy: -1.162 local terms energy: -129.579950 where: bonds (distance) C4'-P energy: -35.696 bonds (distance) P-C4' energy: -34.764 flat angles C4'-P-C4' energy: -23.267 flat angles P-C4'-P energy: -22.226 tors. eta vs tors. theta energy: -13.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -180.188774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.188774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.188774 (E_RNA) where: Base-Base interactions energy: -67.952 where: short stacking energy: -61.416 Base-Backbone interact. energy: 0.536 local terms energy: -112.772805 where: bonds (distance) C4'-P energy: -29.581 bonds (distance) P-C4' energy: -37.815 flat angles C4'-P-C4' energy: -32.021 flat angles P-C4'-P energy: -11.624 tors. eta vs tors. theta energy: -1.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -187.210001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.210001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.210001 (E_RNA) where: Base-Base interactions energy: -66.392 where: short stacking energy: -51.048 Base-Backbone interact. energy: 1.219 local terms energy: -122.036978 where: bonds (distance) C4'-P energy: -35.185 bonds (distance) P-C4' energy: -37.820 flat angles C4'-P-C4' energy: -33.616 flat angles P-C4'-P energy: -20.976 tors. eta vs tors. theta energy: 5.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -731.002960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.002960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.002960 (E_RNA) where: Base-Base interactions energy: -510.018 where: short stacking energy: -206.166 Base-Backbone interact. energy: -0.749 local terms energy: -220.235802 where: bonds (distance) C4'-P energy: -38.387 bonds (distance) P-C4' energy: -38.943 flat angles C4'-P-C4' energy: -42.953 flat angles P-C4'-P energy: -29.685 tors. eta vs tors. theta energy: -70.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -708.376786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.376786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.376786 (E_RNA) where: Base-Base interactions energy: -492.207 where: short stacking energy: -206.938 Base-Backbone interact. energy: 0.381 local terms energy: -216.550916 where: bonds (distance) C4'-P energy: -41.551 bonds (distance) P-C4' energy: -43.282 flat angles C4'-P-C4' energy: -46.772 flat angles P-C4'-P energy: -23.188 tors. eta vs tors. theta energy: -61.757 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: 1 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -680.905784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.905784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.905784 (E_RNA) where: Base-Base interactions energy: -463.068 where: short stacking energy: -190.947 Base-Backbone interact. energy: -0.112 local terms energy: -217.725561 where: bonds (distance) C4'-P energy: -36.370 bonds (distance) P-C4' energy: -40.494 flat angles C4'-P-C4' energy: -43.229 flat angles P-C4'-P energy: -35.382 tors. eta vs tors. theta energy: -62.251 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: 4, replica: 4 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -606.940433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.940433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.940433 (E_RNA) where: Base-Base interactions energy: -389.487 where: short stacking energy: -178.591 Base-Backbone interact. energy: -0.839 local terms energy: -216.615041 where: bonds (distance) C4'-P energy: -44.199 bonds (distance) P-C4' energy: -44.874 flat angles C4'-P-C4' energy: -43.795 flat angles P-C4'-P energy: -30.600 tors. eta vs tors. theta energy: -53.148 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: 3 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -547.646220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.646220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.646220 (E_RNA) where: Base-Base interactions energy: -362.950 where: short stacking energy: -161.436 Base-Backbone interact. energy: -0.689 local terms energy: -184.007415 where: bonds (distance) C4'-P energy: -29.370 bonds (distance) P-C4' energy: -41.058 flat angles C4'-P-C4' energy: -40.000 flat angles P-C4'-P energy: -31.056 tors. eta vs tors. theta energy: -42.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -441.379069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.379069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.379069 (E_RNA) where: Base-Base interactions energy: -276.760 where: short stacking energy: -138.673 Base-Backbone interact. energy: -0.347 local terms energy: -164.272928 where: bonds (distance) C4'-P energy: -36.511 bonds (distance) P-C4' energy: -36.005 flat angles C4'-P-C4' energy: -35.871 flat angles P-C4'-P energy: -25.156 tors. eta vs tors. theta energy: -30.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -287.765301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.765301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.765301 (E_RNA) where: Base-Base interactions energy: -143.242 where: short stacking energy: -94.827 Base-Backbone interact. energy: -0.584 local terms energy: -143.939245 where: bonds (distance) C4'-P energy: -38.739 bonds (distance) P-C4' energy: -42.708 flat angles C4'-P-C4' energy: -28.435 flat angles P-C4'-P energy: -19.778 tors. eta vs tors. theta energy: -14.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -241.373586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.373586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.373586 (E_RNA) where: Base-Base interactions energy: -103.129 where: short stacking energy: -67.727 Base-Backbone interact. energy: -0.562 local terms energy: -137.683080 where: bonds (distance) C4'-P energy: -38.189 bonds (distance) P-C4' energy: -38.892 flat angles C4'-P-C4' energy: -32.342 flat angles P-C4'-P energy: -18.366 tors. eta vs tors. theta energy: -9.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -189.726754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.726754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.726754 (E_RNA) where: Base-Base interactions energy: -68.025 where: short stacking energy: -53.253 Base-Backbone interact. energy: -1.121 local terms energy: -120.580807 where: bonds (distance) C4'-P energy: -28.649 bonds (distance) P-C4' energy: -32.439 flat angles C4'-P-C4' energy: -30.209 flat angles P-C4'-P energy: -23.948 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: 10, replica: 6 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -175.885357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.885357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.885357 (E_RNA) where: Base-Base interactions energy: -60.232 where: short stacking energy: -53.115 Base-Backbone interact. energy: -0.235 local terms energy: -115.418821 where: bonds (distance) C4'-P energy: -39.316 bonds (distance) P-C4' energy: -40.102 flat angles C4'-P-C4' energy: -31.231 flat angles P-C4'-P energy: -9.707 tors. eta vs tors. theta energy: 4.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -752.099342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.099342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.099342 (E_RNA) where: Base-Base interactions energy: -513.014 where: short stacking energy: -220.979 Base-Backbone interact. energy: -1.250 local terms energy: -237.835570 where: bonds (distance) C4'-P energy: -48.581 bonds (distance) P-C4' energy: -36.128 flat angles C4'-P-C4' energy: -54.727 flat angles P-C4'-P energy: -31.394 tors. eta vs tors. theta energy: -67.006 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: 2, replica: 9 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -705.707149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.707149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.707149 (E_RNA) where: Base-Base interactions energy: -477.134 where: short stacking energy: -206.802 Base-Backbone interact. energy: -0.047 local terms energy: -228.525454 where: bonds (distance) C4'-P energy: -42.376 bonds (distance) P-C4' energy: -41.950 flat angles C4'-P-C4' energy: -47.507 flat angles P-C4'-P energy: -35.442 tors. eta vs tors. theta energy: -61.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -672.221031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.221031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.221031 (E_RNA) where: Base-Base interactions energy: -449.737 where: short stacking energy: -197.867 Base-Backbone interact. energy: -0.411 local terms energy: -222.072726 where: bonds (distance) C4'-P energy: -40.809 bonds (distance) P-C4' energy: -37.667 flat angles C4'-P-C4' energy: -45.157 flat angles P-C4'-P energy: -33.334 tors. eta vs tors. theta energy: -65.105 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: 3 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -573.712394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.712394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.712394 (E_RNA) where: Base-Base interactions energy: -374.306 where: short stacking energy: -173.346 Base-Backbone interact. energy: -0.219 local terms energy: -199.188179 where: bonds (distance) C4'-P energy: -41.455 bonds (distance) P-C4' energy: -35.856 flat angles C4'-P-C4' energy: -43.701 flat angles P-C4'-P energy: -24.245 tors. eta vs tors. theta energy: -53.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -597.033956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.033956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.033956 (E_RNA) where: Base-Base interactions energy: -385.676 where: short stacking energy: -173.448 Base-Backbone interact. energy: -0.039 local terms energy: -211.318311 where: bonds (distance) C4'-P energy: -34.770 bonds (distance) P-C4' energy: -40.303 flat angles C4'-P-C4' energy: -46.357 flat angles P-C4'-P energy: -32.068 tors. eta vs tors. theta energy: -57.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -459.738490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.738490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.738490 (E_RNA) where: Base-Base interactions energy: -287.155 where: short stacking energy: -139.751 Base-Backbone interact. energy: -2.076 local terms energy: -170.507261 where: bonds (distance) C4'-P energy: -42.592 bonds (distance) P-C4' energy: -36.363 flat angles C4'-P-C4' energy: -37.881 flat angles P-C4'-P energy: -19.747 tors. eta vs tors. theta energy: -33.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -285.044297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.044297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.044297 (E_RNA) where: Base-Base interactions energy: -138.650 where: short stacking energy: -85.407 Base-Backbone interact. energy: 1.234 local terms energy: -147.628680 where: bonds (distance) C4'-P energy: -38.726 bonds (distance) P-C4' energy: -42.264 flat angles C4'-P-C4' energy: -36.808 flat angles P-C4'-P energy: -17.577 tors. eta vs tors. theta energy: -12.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -199.946043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.946043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.946043 (E_RNA) where: Base-Base interactions energy: -76.004 where: short stacking energy: -57.610 Base-Backbone interact. energy: -0.054 local terms energy: -123.887887 where: bonds (distance) C4'-P energy: -36.695 bonds (distance) P-C4' energy: -33.552 flat angles C4'-P-C4' energy: -37.102 flat angles P-C4'-P energy: -17.522 tors. eta vs tors. theta energy: 0.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -243.740935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.740935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.740935 (E_RNA) where: Base-Base interactions energy: -98.931 where: short stacking energy: -50.545 Base-Backbone interact. energy: -0.477 local terms energy: -144.332897 where: bonds (distance) C4'-P energy: -38.419 bonds (distance) P-C4' energy: -44.442 flat angles C4'-P-C4' energy: -33.508 flat angles P-C4'-P energy: -23.837 tors. eta vs tors. theta energy: -4.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -174.246725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.246725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.246725 (E_RNA) where: Base-Base interactions energy: -53.537 where: short stacking energy: -41.319 Base-Backbone interact. energy: -0.982 local terms energy: -119.728194 where: bonds (distance) C4'-P energy: -16.102 bonds (distance) P-C4' energy: -36.385 flat angles C4'-P-C4' energy: -41.417 flat angles P-C4'-P energy: -27.255 tors. eta vs tors. theta energy: 1.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -744.312374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.312374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.312374 (E_RNA) where: Base-Base interactions energy: -507.368 where: short stacking energy: -214.016 Base-Backbone interact. energy: -1.094 local terms energy: -235.850500 where: bonds (distance) C4'-P energy: -44.709 bonds (distance) P-C4' energy: -42.150 flat angles C4'-P-C4' energy: -49.494 flat angles P-C4'-P energy: -33.093 tors. eta vs tors. theta energy: -66.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -697.922601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.922601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.922601 (E_RNA) where: Base-Base interactions energy: -471.105 where: short stacking energy: -200.440 Base-Backbone interact. energy: -0.330 local terms energy: -226.487204 where: bonds (distance) C4'-P energy: -45.645 bonds (distance) P-C4' energy: -41.636 flat angles C4'-P-C4' energy: -48.346 flat angles P-C4'-P energy: -29.218 tors. eta vs tors. theta energy: -61.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -684.803943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.803943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.803943 (E_RNA) where: Base-Base interactions energy: -460.687 where: short stacking energy: -206.489 Base-Backbone interact. energy: -0.466 local terms energy: -223.651076 where: bonds (distance) C4'-P energy: -39.850 bonds (distance) P-C4' energy: -41.977 flat angles C4'-P-C4' energy: -49.730 flat angles P-C4'-P energy: -30.019 tors. eta vs tors. theta energy: -62.075 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: 3 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -572.906371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.906371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.906371 (E_RNA) where: Base-Base interactions energy: -366.952 where: short stacking energy: -179.413 Base-Backbone interact. energy: -0.054 local terms energy: -205.900458 where: bonds (distance) C4'-P energy: -36.165 bonds (distance) P-C4' energy: -38.974 flat angles C4'-P-C4' energy: -46.417 flat angles P-C4'-P energy: -33.317 tors. eta vs tors. theta energy: -51.028 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: 186 Temperature: 1.100000 Total energy: -600.068083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.068083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.068083 (E_RNA) where: Base-Base interactions energy: -400.226 where: short stacking energy: -182.640 Base-Backbone interact. energy: -0.133 local terms energy: -199.708336 where: bonds (distance) C4'-P energy: -38.642 bonds (distance) P-C4' energy: -40.439 flat angles C4'-P-C4' energy: -40.233 flat angles P-C4'-P energy: -23.032 tors. eta vs tors. theta energy: -57.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -439.531889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.531889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.531889 (E_RNA) where: Base-Base interactions energy: -274.729 where: short stacking energy: -124.280 Base-Backbone interact. energy: 1.111 local terms energy: -165.913729 where: bonds (distance) C4'-P energy: -35.955 bonds (distance) P-C4' energy: -37.404 flat angles C4'-P-C4' energy: -34.499 flat angles P-C4'-P energy: -26.229 tors. eta vs tors. theta energy: -31.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -276.144856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.144856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.144856 (E_RNA) where: Base-Base interactions energy: -131.192 where: short stacking energy: -80.181 Base-Backbone interact. energy: -0.667 local terms energy: -144.286379 where: bonds (distance) C4'-P energy: -34.293 bonds (distance) P-C4' energy: -41.114 flat angles C4'-P-C4' energy: -34.402 flat angles P-C4'-P energy: -27.193 tors. eta vs tors. theta energy: -7.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -208.303888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.303888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.303888 (E_RNA) where: Base-Base interactions energy: -83.683 where: short stacking energy: -70.833 Base-Backbone interact. energy: -0.916 local terms energy: -123.704902 where: bonds (distance) C4'-P energy: -33.467 bonds (distance) P-C4' energy: -37.578 flat angles C4'-P-C4' energy: -24.238 flat angles P-C4'-P energy: -22.708 tors. eta vs tors. theta energy: -5.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -269.281558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.281558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.281558 (E_RNA) where: Base-Base interactions energy: -136.050 where: short stacking energy: -88.825 Base-Backbone interact. energy: -1.275 local terms energy: -131.956044 where: bonds (distance) C4'-P energy: -33.316 bonds (distance) P-C4' energy: -40.723 flat angles C4'-P-C4' energy: -33.275 flat angles P-C4'-P energy: -20.429 tors. eta vs tors. theta energy: -4.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -168.649710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.649710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.649710 (E_RNA) where: Base-Base interactions energy: -51.897 where: short stacking energy: -47.287 Base-Backbone interact. energy: 1.450 local terms energy: -118.202455 where: bonds (distance) C4'-P energy: -32.913 bonds (distance) P-C4' energy: -41.019 flat angles C4'-P-C4' energy: -26.883 flat angles P-C4'-P energy: -20.203 tors. eta vs tors. theta energy: 2.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -736.744291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.744291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.744291 (E_RNA) where: Base-Base interactions energy: -503.457 where: short stacking energy: -212.057 Base-Backbone interact. energy: -1.244 local terms energy: -232.043822 where: bonds (distance) C4'-P energy: -39.687 bonds (distance) P-C4' energy: -41.323 flat angles C4'-P-C4' energy: -49.521 flat angles P-C4'-P energy: -37.264 tors. eta vs tors. theta energy: -64.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -671.691214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.691214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.691214 (E_RNA) where: Base-Base interactions energy: -461.130 where: short stacking energy: -202.815 Base-Backbone interact. energy: -0.525 local terms energy: -210.036129 where: bonds (distance) C4'-P energy: -42.523 bonds (distance) P-C4' energy: -40.035 flat angles C4'-P-C4' energy: -43.822 flat angles P-C4'-P energy: -33.174 tors. eta vs tors. theta energy: -50.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -684.466648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.466648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.466648 (E_RNA) where: Base-Base interactions energy: -466.176 where: short stacking energy: -192.676 Base-Backbone interact. energy: -1.154 local terms energy: -217.136398 where: bonds (distance) C4'-P energy: -39.410 bonds (distance) P-C4' energy: -43.167 flat angles C4'-P-C4' energy: -42.837 flat angles P-C4'-P energy: -32.813 tors. eta vs tors. theta energy: -58.910 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: 4 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -610.497121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.497121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.497121 (E_RNA) where: Base-Base interactions energy: -409.232 where: short stacking energy: -182.015 Base-Backbone interact. energy: -0.051 local terms energy: -201.214800 where: bonds (distance) C4'-P energy: -37.596 bonds (distance) P-C4' energy: -40.214 flat angles C4'-P-C4' energy: -36.168 flat angles P-C4'-P energy: -32.208 tors. eta vs tors. theta energy: -55.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -553.857623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.857623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.857623 (E_RNA) where: Base-Base interactions energy: -376.768 where: short stacking energy: -143.711 Base-Backbone interact. energy: 1.964 local terms energy: -179.053567 where: bonds (distance) C4'-P energy: -36.624 bonds (distance) P-C4' energy: -50.234 flat angles C4'-P-C4' energy: -29.929 flat angles P-C4'-P energy: -23.847 tors. eta vs tors. theta energy: -38.420 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: 10 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -504.586481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.586481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.586481 (E_RNA) where: Base-Base interactions energy: -319.982 where: short stacking energy: -146.922 Base-Backbone interact. energy: -0.102 local terms energy: -184.502089 where: bonds (distance) C4'-P energy: -36.622 bonds (distance) P-C4' energy: -33.824 flat angles C4'-P-C4' energy: -38.860 flat angles P-C4'-P energy: -24.730 tors. eta vs tors. theta energy: -50.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -297.084089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.084089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.084089 (E_RNA) where: Base-Base interactions energy: -151.472 where: short stacking energy: -85.655 Base-Backbone interact. energy: 0.034 local terms energy: -145.646297 where: bonds (distance) C4'-P energy: -36.066 bonds (distance) P-C4' energy: -43.296 flat angles C4'-P-C4' energy: -26.111 flat angles P-C4'-P energy: -17.248 tors. eta vs tors. theta energy: -22.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -280.255892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.255892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.255892 (E_RNA) where: Base-Base interactions energy: -147.896 where: short stacking energy: -87.188 Base-Backbone interact. energy: -0.602 local terms energy: -131.757875 where: bonds (distance) C4'-P energy: -40.963 bonds (distance) P-C4' energy: -33.657 flat angles C4'-P-C4' energy: -30.500 flat angles P-C4'-P energy: -16.649 tors. eta vs tors. theta energy: -9.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -196.728800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.728800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.728800 (E_RNA) where: Base-Base interactions energy: -83.545 where: short stacking energy: -58.591 Base-Backbone interact. energy: -0.226 local terms energy: -112.957109 where: bonds (distance) C4'-P energy: -36.313 bonds (distance) P-C4' energy: -29.397 flat angles C4'-P-C4' energy: -34.333 flat angles P-C4'-P energy: -13.384 tors. eta vs tors. theta energy: 0.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -180.315757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.315757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.315757 (E_RNA) where: Base-Base interactions energy: -67.070 where: short stacking energy: -44.411 Base-Backbone interact. energy: -0.688 local terms energy: -112.557446 where: bonds (distance) C4'-P energy: -34.097 bonds (distance) P-C4' energy: -38.234 flat angles C4'-P-C4' energy: -26.264 flat angles P-C4'-P energy: -15.045 tors. eta vs tors. theta energy: 1.083 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: 188 Temperature: 0.900000 Total energy: -733.626610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.626610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.626610 (E_RNA) where: Base-Base interactions energy: -504.377 where: short stacking energy: -223.165 Base-Backbone interact. energy: -1.227 local terms energy: -228.023000 where: bonds (distance) C4'-P energy: -40.150 bonds (distance) P-C4' energy: -37.320 flat angles C4'-P-C4' energy: -49.423 flat angles P-C4'-P energy: -36.606 tors. eta vs tors. theta energy: -64.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -680.188953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.188953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.188953 (E_RNA) where: Base-Base interactions energy: -455.629 where: short stacking energy: -205.915 Base-Backbone interact. energy: -0.222 local terms energy: -224.338004 where: bonds (distance) C4'-P energy: -43.263 bonds (distance) P-C4' energy: -41.816 flat angles C4'-P-C4' energy: -45.780 flat angles P-C4'-P energy: -29.564 tors. eta vs tors. theta energy: -63.915 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: 9 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -687.792788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.792788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.792788 (E_RNA) where: Base-Base interactions energy: -467.014 where: short stacking energy: -201.338 Base-Backbone interact. energy: -0.882 local terms energy: -219.897039 where: bonds (distance) C4'-P energy: -38.073 bonds (distance) P-C4' energy: -38.219 flat angles C4'-P-C4' energy: -47.057 flat angles P-C4'-P energy: -36.091 tors. eta vs tors. theta energy: -60.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -621.611388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.611388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.611388 (E_RNA) where: Base-Base interactions energy: -408.232 where: short stacking energy: -182.722 Base-Backbone interact. energy: -0.605 local terms energy: -212.774392 where: bonds (distance) C4'-P energy: -38.351 bonds (distance) P-C4' energy: -43.519 flat angles C4'-P-C4' energy: -40.229 flat angles P-C4'-P energy: -30.722 tors. eta vs tors. theta energy: -59.953 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: 10 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -550.471684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.471684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.471684 (E_RNA) where: Base-Base interactions energy: -354.860 where: short stacking energy: -160.734 Base-Backbone interact. energy: -1.164 local terms energy: -194.446909 where: bonds (distance) C4'-P energy: -39.142 bonds (distance) P-C4' energy: -43.714 flat angles C4'-P-C4' energy: -37.344 flat angles P-C4'-P energy: -25.676 tors. eta vs tors. theta energy: -48.572 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: 3 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -563.553293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.553293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.553293 (E_RNA) where: Base-Base interactions energy: -369.937 where: short stacking energy: -172.232 Base-Backbone interact. energy: 1.149 local terms energy: -194.765114 where: bonds (distance) C4'-P energy: -34.186 bonds (distance) P-C4' energy: -43.310 flat angles C4'-P-C4' energy: -39.579 flat angles P-C4'-P energy: -26.084 tors. eta vs tors. theta energy: -51.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -306.169204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.169204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.169204 (E_RNA) where: Base-Base interactions energy: -166.384 where: short stacking energy: -92.518 Base-Backbone interact. energy: -0.780 local terms energy: -139.005009 where: bonds (distance) C4'-P energy: -37.190 bonds (distance) P-C4' energy: -36.953 flat angles C4'-P-C4' energy: -29.117 flat angles P-C4'-P energy: -25.132 tors. eta vs tors. theta energy: -10.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -272.317134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.317134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.317134 (E_RNA) where: Base-Base interactions energy: -126.722 where: short stacking energy: -64.520 Base-Backbone interact. energy: -1.250 local terms energy: -144.345080 where: bonds (distance) C4'-P energy: -45.147 bonds (distance) P-C4' energy: -40.065 flat angles C4'-P-C4' energy: -31.846 flat angles P-C4'-P energy: -27.204 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: 9, replica: 6 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -200.991644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.991644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.991644 (E_RNA) where: Base-Base interactions energy: -60.966 where: short stacking energy: -59.513 Base-Backbone interact. energy: -1.271 local terms energy: -138.754015 where: bonds (distance) C4'-P energy: -39.549 bonds (distance) P-C4' energy: -36.030 flat angles C4'-P-C4' energy: -33.866 flat angles P-C4'-P energy: -24.039 tors. eta vs tors. theta energy: -5.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -207.588637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.588637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.588637 (E_RNA) where: Base-Base interactions energy: -89.701 where: short stacking energy: -62.698 Base-Backbone interact. energy: -0.652 local terms energy: -117.236191 where: bonds (distance) C4'-P energy: -29.031 bonds (distance) P-C4' energy: -27.869 flat angles C4'-P-C4' energy: -37.816 flat angles P-C4'-P energy: -14.272 tors. eta vs tors. theta energy: -8.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -728.978818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.978818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.978818 (E_RNA) where: Base-Base interactions energy: -510.294 where: short stacking energy: -210.097 Base-Backbone interact. energy: -0.693 local terms energy: -217.992415 where: bonds (distance) C4'-P energy: -39.374 bonds (distance) P-C4' energy: -34.831 flat angles C4'-P-C4' energy: -50.956 flat angles P-C4'-P energy: -25.833 tors. eta vs tors. theta energy: -66.998 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: 9 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -701.055144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.055144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.055144 (E_RNA) where: Base-Base interactions energy: -466.751 where: short stacking energy: -196.131 Base-Backbone interact. energy: -0.202 local terms energy: -234.103034 where: bonds (distance) C4'-P energy: -47.570 bonds (distance) P-C4' energy: -45.097 flat angles C4'-P-C4' energy: -49.011 flat angles P-C4'-P energy: -32.252 tors. eta vs tors. theta energy: -60.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -655.091361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.091361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.091361 (E_RNA) where: Base-Base interactions energy: -442.247 where: short stacking energy: -185.581 Base-Backbone interact. energy: 0.543 local terms energy: -213.386783 where: bonds (distance) C4'-P energy: -38.497 bonds (distance) P-C4' energy: -38.740 flat angles C4'-P-C4' energy: -43.247 flat angles P-C4'-P energy: -36.043 tors. eta vs tors. theta energy: -56.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -608.970740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.970740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.970740 (E_RNA) where: Base-Base interactions energy: -397.932 where: short stacking energy: -185.780 Base-Backbone interact. energy: -0.146 local terms energy: -210.893180 where: bonds (distance) C4'-P energy: -34.213 bonds (distance) P-C4' energy: -43.720 flat angles C4'-P-C4' energy: -44.560 flat angles P-C4'-P energy: -29.907 tors. eta vs tors. theta energy: -58.494 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: 5, replica: 10 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -561.716212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.716212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.716212 (E_RNA) where: Base-Base interactions energy: -372.296 where: short stacking energy: -168.620 Base-Backbone interact. energy: -0.600 local terms energy: -188.820672 where: bonds (distance) C4'-P energy: -36.159 bonds (distance) P-C4' energy: -31.750 flat angles C4'-P-C4' energy: -45.916 flat angles P-C4'-P energy: -24.425 tors. eta vs tors. theta energy: -50.571 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: 3 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -537.374205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.374205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.374205 (E_RNA) where: Base-Base interactions energy: -352.001 where: short stacking energy: -160.145 Base-Backbone interact. energy: -0.862 local terms energy: -184.510372 where: bonds (distance) C4'-P energy: -37.210 bonds (distance) P-C4' energy: -36.637 flat angles C4'-P-C4' energy: -41.326 flat angles P-C4'-P energy: -23.078 tors. eta vs tors. theta energy: -46.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -299.618092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.618092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.618092 (E_RNA) where: Base-Base interactions energy: -150.713 where: short stacking energy: -86.600 Base-Backbone interact. energy: -0.246 local terms energy: -148.659064 where: bonds (distance) C4'-P energy: -38.657 bonds (distance) P-C4' energy: -35.079 flat angles C4'-P-C4' energy: -39.813 flat angles P-C4'-P energy: -15.848 tors. eta vs tors. theta energy: -19.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -272.158737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.158737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.158737 (E_RNA) where: Base-Base interactions energy: -142.739 where: short stacking energy: -78.637 Base-Backbone interact. energy: 0.327 local terms energy: -129.747360 where: bonds (distance) C4'-P energy: -39.642 bonds (distance) P-C4' energy: -34.279 flat angles C4'-P-C4' energy: -28.778 flat angles P-C4'-P energy: -21.251 tors. eta vs tors. theta energy: -5.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -204.180772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.180772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.180772 (E_RNA) where: Base-Base interactions energy: -73.655 where: short stacking energy: -50.731 Base-Backbone interact. energy: 0.297 local terms energy: -130.823222 where: bonds (distance) C4'-P energy: -31.199 bonds (distance) P-C4' energy: -45.362 flat angles C4'-P-C4' energy: -31.132 flat angles P-C4'-P energy: -16.981 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: 8 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -207.458753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.458753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.458753 (E_RNA) where: Base-Base interactions energy: -95.340 where: short stacking energy: -67.019 Base-Backbone interact. energy: -0.709 local terms energy: -111.408983 where: bonds (distance) C4'-P energy: -30.413 bonds (distance) P-C4' energy: -28.203 flat angles C4'-P-C4' energy: -24.697 flat angles P-C4'-P energy: -21.854 tors. eta vs tors. theta energy: -6.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -728.802274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.802274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.802274 (E_RNA) where: Base-Base interactions energy: -506.628 where: short stacking energy: -224.738 Base-Backbone interact. energy: -0.744 local terms energy: -221.429789 where: bonds (distance) C4'-P energy: -39.698 bonds (distance) P-C4' energy: -44.467 flat angles C4'-P-C4' energy: -43.902 flat angles P-C4'-P energy: -28.398 tors. eta vs tors. theta energy: -64.966 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: 190 Temperature: 0.950000 Total energy: -697.174260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.174260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.174260 (E_RNA) where: Base-Base interactions energy: -476.797 where: short stacking energy: -205.107 Base-Backbone interact. energy: -0.688 local terms energy: -219.689687 where: bonds (distance) C4'-P energy: -38.415 bonds (distance) P-C4' energy: -43.482 flat angles C4'-P-C4' energy: -47.321 flat angles P-C4'-P energy: -30.156 tors. eta vs tors. theta energy: -60.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -644.733520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.733520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.733520 (E_RNA) where: Base-Base interactions energy: -437.119 where: short stacking energy: -186.554 Base-Backbone interact. energy: -1.176 local terms energy: -206.438645 where: bonds (distance) C4'-P energy: -37.763 bonds (distance) P-C4' energy: -37.795 flat angles C4'-P-C4' energy: -48.845 flat angles P-C4'-P energy: -28.623 tors. eta vs tors. theta energy: -53.412 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: 4 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -597.048222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.048222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.048222 (E_RNA) where: Base-Base interactions energy: -398.002 where: short stacking energy: -184.691 Base-Backbone interact. energy: -0.117 local terms energy: -198.929886 where: bonds (distance) C4'-P energy: -29.795 bonds (distance) P-C4' energy: -42.018 flat angles C4'-P-C4' energy: -44.612 flat angles P-C4'-P energy: -25.843 tors. eta vs tors. theta energy: -56.661 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: 10 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -582.136055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.136055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.136055 (E_RNA) where: Base-Base interactions energy: -375.342 where: short stacking energy: -179.955 Base-Backbone interact. energy: -1.039 local terms energy: -205.755026 where: bonds (distance) C4'-P energy: -39.179 bonds (distance) P-C4' energy: -42.378 flat angles C4'-P-C4' energy: -41.880 flat angles P-C4'-P energy: -23.479 tors. eta vs tors. theta energy: -58.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -544.459043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.459043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.459043 (E_RNA) where: Base-Base interactions energy: -363.396 where: short stacking energy: -154.970 Base-Backbone interact. energy: 0.830 local terms energy: -181.893413 where: bonds (distance) C4'-P energy: -36.828 bonds (distance) P-C4' energy: -38.412 flat angles C4'-P-C4' energy: -37.686 flat angles P-C4'-P energy: -28.387 tors. eta vs tors. theta energy: -40.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -287.792068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.792068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.792068 (E_RNA) where: Base-Base interactions energy: -142.594 where: short stacking energy: -91.522 Base-Backbone interact. energy: -0.096 local terms energy: -145.101874 where: bonds (distance) C4'-P energy: -33.048 bonds (distance) P-C4' energy: -34.170 flat angles C4'-P-C4' energy: -35.529 flat angles P-C4'-P energy: -21.338 tors. eta vs tors. theta energy: -21.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -274.140940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.140940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.140940 (E_RNA) where: Base-Base interactions energy: -149.960 where: short stacking energy: -96.566 Base-Backbone interact. energy: 0.080 local terms energy: -124.261314 where: bonds (distance) C4'-P energy: -28.977 bonds (distance) P-C4' energy: -28.846 flat angles C4'-P-C4' energy: -31.529 flat angles P-C4'-P energy: -16.965 tors. eta vs tors. theta energy: -17.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -194.633975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.633975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.633975 (E_RNA) where: Base-Base interactions energy: -66.106 where: short stacking energy: -59.489 Base-Backbone interact. energy: -1.896 local terms energy: -126.631084 where: bonds (distance) C4'-P energy: -37.628 bonds (distance) P-C4' energy: -36.649 flat angles C4'-P-C4' energy: -30.232 flat angles P-C4'-P energy: -19.133 tors. eta vs tors. theta energy: -2.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -201.829392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.829392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.829392 (E_RNA) where: Base-Base interactions energy: -69.406 where: short stacking energy: -65.931 Base-Backbone interact. energy: -0.763 local terms energy: -131.660424 where: bonds (distance) C4'-P energy: -37.298 bonds (distance) P-C4' energy: -40.946 flat angles C4'-P-C4' energy: -30.347 flat angles P-C4'-P energy: -16.967 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: 191 Temperature: 0.900000 Total energy: -730.273032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.273032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.273032 (E_RNA) where: Base-Base interactions energy: -493.937 where: short stacking energy: -212.334 Base-Backbone interact. energy: -0.826 local terms energy: -235.509825 where: bonds (distance) C4'-P energy: -37.820 bonds (distance) P-C4' energy: -43.495 flat angles C4'-P-C4' energy: -49.231 flat angles P-C4'-P energy: -38.528 tors. eta vs tors. theta energy: -66.436 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: 9 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -685.573440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.573440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.573440 (E_RNA) where: Base-Base interactions energy: -470.424 where: short stacking energy: -196.162 Base-Backbone interact. energy: -0.901 local terms energy: -214.248894 where: bonds (distance) C4'-P energy: -34.049 bonds (distance) P-C4' energy: -38.381 flat angles C4'-P-C4' energy: -46.179 flat angles P-C4'-P energy: -35.884 tors. eta vs tors. theta energy: -59.756 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: 1 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -670.801966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.801966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.801966 (E_RNA) where: Base-Base interactions energy: -450.116 where: short stacking energy: -200.923 Base-Backbone interact. energy: -0.136 local terms energy: -220.550801 where: bonds (distance) C4'-P energy: -36.169 bonds (distance) P-C4' energy: -46.751 flat angles C4'-P-C4' energy: -42.047 flat angles P-C4'-P energy: -35.574 tors. eta vs tors. theta energy: -60.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -587.828753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.828753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.828753 (E_RNA) where: Base-Base interactions energy: -392.160 where: short stacking energy: -180.733 Base-Backbone interact. energy: -1.713 local terms energy: -193.955988 where: bonds (distance) C4'-P energy: -35.339 bonds (distance) P-C4' energy: -33.422 flat angles C4'-P-C4' energy: -41.027 flat angles P-C4'-P energy: -27.511 tors. eta vs tors. theta energy: -56.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -575.448215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.448215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.448215 (E_RNA) where: Base-Base interactions energy: -378.352 where: short stacking energy: -183.524 Base-Backbone interact. energy: -0.218 local terms energy: -196.878197 where: bonds (distance) C4'-P energy: -35.457 bonds (distance) P-C4' energy: -39.546 flat angles C4'-P-C4' energy: -43.205 flat angles P-C4'-P energy: -23.447 tors. eta vs tors. theta energy: -55.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -548.707294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.707294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.707294 (E_RNA) where: Base-Base interactions energy: -343.586 where: short stacking energy: -155.871 Base-Backbone interact. energy: -1.575 local terms energy: -203.546425 where: bonds (distance) C4'-P energy: -44.889 bonds (distance) P-C4' energy: -39.492 flat angles C4'-P-C4' energy: -39.448 flat angles P-C4'-P energy: -29.030 tors. eta vs tors. theta energy: -50.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -283.698684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.698684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.698684 (E_RNA) where: Base-Base interactions energy: -140.933 where: short stacking energy: -90.925 Base-Backbone interact. energy: 1.761 local terms energy: -144.526758 where: bonds (distance) C4'-P energy: -37.266 bonds (distance) P-C4' energy: -38.301 flat angles C4'-P-C4' energy: -34.982 flat angles P-C4'-P energy: -20.263 tors. eta vs tors. theta energy: -13.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -270.616476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.616476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.616476 (E_RNA) where: Base-Base interactions energy: -128.467 where: short stacking energy: -81.743 Base-Backbone interact. energy: -0.716 local terms energy: -141.433431 where: bonds (distance) C4'-P energy: -39.730 bonds (distance) P-C4' energy: -44.842 flat angles C4'-P-C4' energy: -36.161 flat angles P-C4'-P energy: -14.993 tors. eta vs tors. theta energy: -5.708 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: 6 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -199.182840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.182840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.182840 (E_RNA) where: Base-Base interactions energy: -74.255 where: short stacking energy: -65.033 Base-Backbone interact. energy: -0.692 local terms energy: -124.236358 where: bonds (distance) C4'-P energy: -29.216 bonds (distance) P-C4' energy: -33.019 flat angles C4'-P-C4' energy: -30.877 flat angles P-C4'-P energy: -23.405 tors. eta vs tors. theta energy: -7.718 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: 8 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -200.454544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.454544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.454544 (E_RNA) where: Base-Base interactions energy: -73.780 where: short stacking energy: -48.689 Base-Backbone interact. energy: -2.089 local terms energy: -124.586018 where: bonds (distance) C4'-P energy: -33.265 bonds (distance) P-C4' energy: -41.918 flat angles C4'-P-C4' energy: -31.444 flat angles P-C4'-P energy: -17.858 tors. eta vs tors. theta energy: -0.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -722.235203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.235203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.235203 (E_RNA) where: Base-Base interactions energy: -498.436 where: short stacking energy: -212.277 Base-Backbone interact. energy: -0.488 local terms energy: -223.310933 where: bonds (distance) C4'-P energy: -40.019 bonds (distance) P-C4' energy: -38.672 flat angles C4'-P-C4' energy: -47.764 flat angles P-C4'-P energy: -30.575 tors. eta vs tors. theta energy: -66.281 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: 9 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -694.749862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.749862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.749862 (E_RNA) where: Base-Base interactions energy: -477.265 where: short stacking energy: -195.676 Base-Backbone interact. energy: -1.839 local terms energy: -215.645569 where: bonds (distance) C4'-P energy: -39.794 bonds (distance) P-C4' energy: -38.676 flat angles C4'-P-C4' energy: -49.965 flat angles P-C4'-P energy: -32.327 tors. eta vs tors. theta energy: -54.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -661.032499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.032499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.032499 (E_RNA) where: Base-Base interactions energy: -448.075 where: short stacking energy: -194.962 Base-Backbone interact. energy: -0.198 local terms energy: -212.759717 where: bonds (distance) C4'-P energy: -42.163 bonds (distance) P-C4' energy: -38.513 flat angles C4'-P-C4' energy: -39.085 flat angles P-C4'-P energy: -33.388 tors. eta vs tors. theta energy: -59.611 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: 4 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -593.830925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.830925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.830925 (E_RNA) where: Base-Base interactions energy: -389.303 where: short stacking energy: -183.538 Base-Backbone interact. energy: 0.984 local terms energy: -205.512147 where: bonds (distance) C4'-P energy: -28.822 bonds (distance) P-C4' energy: -40.168 flat angles C4'-P-C4' energy: -50.345 flat angles P-C4'-P energy: -27.947 tors. eta vs tors. theta energy: -58.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -603.268221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.268221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.268221 (E_RNA) where: Base-Base interactions energy: -395.594 where: short stacking energy: -170.442 Base-Backbone interact. energy: -0.302 local terms energy: -207.372290 where: bonds (distance) C4'-P energy: -41.593 bonds (distance) P-C4' energy: -43.564 flat angles C4'-P-C4' energy: -37.149 flat angles P-C4'-P energy: -29.046 tors. eta vs tors. theta energy: -56.020 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: 6, replica: 10 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -549.286641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.286641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.286641 (E_RNA) where: Base-Base interactions energy: -368.923 where: short stacking energy: -173.810 Base-Backbone interact. energy: -1.207 local terms energy: -179.156427 where: bonds (distance) C4'-P energy: -39.240 bonds (distance) P-C4' energy: -27.793 flat angles C4'-P-C4' energy: -38.630 flat angles P-C4'-P energy: -21.241 tors. eta vs tors. theta energy: -52.252 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: 7, replica: 2 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -306.833023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.833023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.833023 (E_RNA) where: Base-Base interactions energy: -147.224 where: short stacking energy: -100.578 Base-Backbone interact. energy: -0.716 local terms energy: -158.892467 where: bonds (distance) C4'-P energy: -31.510 bonds (distance) P-C4' energy: -41.480 flat angles C4'-P-C4' energy: -45.732 flat angles P-C4'-P energy: -25.331 tors. eta vs tors. theta energy: -14.840 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: 8, replica: 7 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -267.840223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.840223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.840223 (E_RNA) where: Base-Base interactions energy: -113.544 where: short stacking energy: -70.099 Base-Backbone interact. energy: -0.613 local terms energy: -153.683179 where: bonds (distance) C4'-P energy: -34.409 bonds (distance) P-C4' energy: -36.866 flat angles C4'-P-C4' energy: -39.403 flat angles P-C4'-P energy: -31.273 tors. eta vs tors. theta energy: -11.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -225.119938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.119938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.119938 (E_RNA) where: Base-Base interactions energy: -88.931 where: short stacking energy: -61.292 Base-Backbone interact. energy: -0.179 local terms energy: -136.010460 where: bonds (distance) C4'-P energy: -42.039 bonds (distance) P-C4' energy: -43.019 flat angles C4'-P-C4' energy: -32.486 flat angles P-C4'-P energy: -18.453 tors. eta vs tors. theta energy: -0.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -185.718002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.718002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.718002 (E_RNA) where: Base-Base interactions energy: -73.796 where: short stacking energy: -49.755 Base-Backbone interact. energy: -0.861 local terms energy: -111.061636 where: bonds (distance) C4'-P energy: -35.300 bonds (distance) P-C4' energy: -33.915 flat angles C4'-P-C4' energy: -38.037 flat angles P-C4'-P energy: -11.496 tors. eta vs tors. theta energy: 7.686 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: 193 Temperature: 0.900000 Total energy: -719.810919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.810919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.810919 (E_RNA) where: Base-Base interactions energy: -495.896 where: short stacking energy: -207.811 Base-Backbone interact. energy: -0.911 local terms energy: -223.003467 where: bonds (distance) C4'-P energy: -34.590 bonds (distance) P-C4' energy: -38.913 flat angles C4'-P-C4' energy: -48.087 flat angles P-C4'-P energy: -35.859 tors. eta vs tors. theta energy: -65.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -699.962582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.962582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.962582 (E_RNA) where: Base-Base interactions energy: -480.495 where: short stacking energy: -203.277 Base-Backbone interact. energy: -1.621 local terms energy: -217.846460 where: bonds (distance) C4'-P energy: -37.490 bonds (distance) P-C4' energy: -41.445 flat angles C4'-P-C4' energy: -45.844 flat angles P-C4'-P energy: -36.381 tors. eta vs tors. theta energy: -56.687 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: 1 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -690.470589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.470589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.470589 (E_RNA) where: Base-Base interactions energy: -463.733 where: short stacking energy: -204.318 Base-Backbone interact. energy: -0.227 local terms energy: -226.510970 where: bonds (distance) C4'-P energy: -33.089 bonds (distance) P-C4' energy: -45.904 flat angles C4'-P-C4' energy: -44.877 flat angles P-C4'-P energy: -35.981 tors. eta vs tors. theta energy: -66.660 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: 3 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -621.107768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.107768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.107768 (E_RNA) where: Base-Base interactions energy: -407.353 where: short stacking energy: -176.046 Base-Backbone interact. energy: 1.602 local terms energy: -215.356888 where: bonds (distance) C4'-P energy: -40.643 bonds (distance) P-C4' energy: -41.638 flat angles C4'-P-C4' energy: -38.757 flat angles P-C4'-P energy: -33.706 tors. eta vs tors. theta energy: -60.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -570.573927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.573927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.573927 (E_RNA) where: Base-Base interactions energy: -374.784 where: short stacking energy: -180.979 Base-Backbone interact. energy: -0.281 local terms energy: -195.508922 where: bonds (distance) C4'-P energy: -29.911 bonds (distance) P-C4' energy: -38.875 flat angles C4'-P-C4' energy: -41.039 flat angles P-C4'-P energy: -27.059 tors. eta vs tors. theta energy: -58.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -532.147620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.147620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.147620 (E_RNA) where: Base-Base interactions energy: -349.493 where: short stacking energy: -164.846 Base-Backbone interact. energy: -0.396 local terms energy: -182.258571 where: bonds (distance) C4'-P energy: -36.476 bonds (distance) P-C4' energy: -22.735 flat angles C4'-P-C4' energy: -42.930 flat angles P-C4'-P energy: -26.490 tors. eta vs tors. theta energy: -53.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -279.015639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.015639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.015639 (E_RNA) where: Base-Base interactions energy: -128.104 where: short stacking energy: -81.914 Base-Backbone interact. energy: -0.026 local terms energy: -150.885969 where: bonds (distance) C4'-P energy: -36.918 bonds (distance) P-C4' energy: -36.797 flat angles C4'-P-C4' energy: -32.159 flat angles P-C4'-P energy: -27.824 tors. eta vs tors. theta energy: -17.188 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: 7 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -248.406771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.406771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.406771 (E_RNA) where: Base-Base interactions energy: -129.918 where: short stacking energy: -63.776 Base-Backbone interact. energy: 1.003 local terms energy: -119.491715 where: bonds (distance) C4'-P energy: -34.638 bonds (distance) P-C4' energy: -44.178 flat angles C4'-P-C4' energy: -28.051 flat angles P-C4'-P energy: -14.580 tors. eta vs tors. theta energy: 1.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -186.437822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.437822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.437822 (E_RNA) where: Base-Base interactions energy: -60.587 where: short stacking energy: -48.630 Base-Backbone interact. energy: -0.513 local terms energy: -125.336999 where: bonds (distance) C4'-P energy: -43.926 bonds (distance) P-C4' energy: -39.121 flat angles C4'-P-C4' energy: -31.861 flat angles P-C4'-P energy: -14.719 tors. eta vs tors. theta energy: 4.291 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: 6 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -195.418176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.418176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.418176 (E_RNA) where: Base-Base interactions energy: -76.025 where: short stacking energy: -68.258 Base-Backbone interact. energy: -0.787 local terms energy: -118.606952 where: bonds (distance) C4'-P energy: -29.440 bonds (distance) P-C4' energy: -36.493 flat angles C4'-P-C4' energy: -32.941 flat angles P-C4'-P energy: -18.130 tors. eta vs tors. theta energy: -1.603 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: 1, replica: 5 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -730.099954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.099954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.099954 (E_RNA) where: Base-Base interactions energy: -495.681 where: short stacking energy: -218.765 Base-Backbone interact. energy: -0.542 local terms energy: -233.877006 where: bonds (distance) C4'-P energy: -42.881 bonds (distance) P-C4' energy: -38.209 flat angles C4'-P-C4' energy: -49.205 flat angles P-C4'-P energy: -36.640 tors. eta vs tors. theta energy: -66.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -693.845328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.845328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.845328 (E_RNA) where: Base-Base interactions energy: -470.981 where: short stacking energy: -207.056 Base-Backbone interact. energy: -0.550 local terms energy: -222.314263 where: bonds (distance) C4'-P energy: -39.699 bonds (distance) P-C4' energy: -39.901 flat angles C4'-P-C4' energy: -49.476 flat angles P-C4'-P energy: -33.331 tors. eta vs tors. theta energy: -59.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -673.004225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.004225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.004225 (E_RNA) where: Base-Base interactions energy: -465.129 where: short stacking energy: -196.791 Base-Backbone interact. energy: -0.151 local terms energy: -207.724674 where: bonds (distance) C4'-P energy: -38.881 bonds (distance) P-C4' energy: -36.967 flat angles C4'-P-C4' energy: -50.014 flat angles P-C4'-P energy: -22.616 tors. eta vs tors. theta energy: -59.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -662.477711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.477711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.477711 (E_RNA) where: Base-Base interactions energy: -451.661 where: short stacking energy: -206.307 Base-Backbone interact. energy: -0.088 local terms energy: -210.728869 where: bonds (distance) C4'-P energy: -40.539 bonds (distance) P-C4' energy: -38.808 flat angles C4'-P-C4' energy: -42.979 flat angles P-C4'-P energy: -28.843 tors. eta vs tors. theta energy: -59.560 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: 5, replica: 4 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -542.903462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.903462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.903462 (E_RNA) where: Base-Base interactions energy: -358.103 where: short stacking energy: -170.915 Base-Backbone interact. energy: -1.034 local terms energy: -183.766635 where: bonds (distance) C4'-P energy: -36.707 bonds (distance) P-C4' energy: -35.622 flat angles C4'-P-C4' energy: -36.460 flat angles P-C4'-P energy: -29.300 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: 6, replica: 10 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -487.466237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.466237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.466237 (E_RNA) where: Base-Base interactions energy: -309.173 where: short stacking energy: -120.294 Base-Backbone interact. energy: -0.090 local terms energy: -178.202872 where: bonds (distance) C4'-P energy: -37.100 bonds (distance) P-C4' energy: -40.860 flat angles C4'-P-C4' energy: -38.531 flat angles P-C4'-P energy: -25.186 tors. eta vs tors. theta energy: -36.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -306.828597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.828597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.828597 (E_RNA) where: Base-Base interactions energy: -168.476 where: short stacking energy: -91.481 Base-Backbone interact. energy: -0.433 local terms energy: -137.919790 where: bonds (distance) C4'-P energy: -29.291 bonds (distance) P-C4' energy: -37.692 flat angles C4'-P-C4' energy: -29.164 flat angles P-C4'-P energy: -25.246 tors. eta vs tors. theta energy: -16.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -197.809863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.809863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.809863 (E_RNA) where: Base-Base interactions energy: -80.727 where: short stacking energy: -57.818 Base-Backbone interact. energy: 0.364 local terms energy: -117.447518 where: bonds (distance) C4'-P energy: -42.651 bonds (distance) P-C4' energy: -29.067 flat angles C4'-P-C4' energy: -31.944 flat angles P-C4'-P energy: -19.581 tors. eta vs tors. theta energy: 5.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -207.398549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.398549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.398549 (E_RNA) where: Base-Base interactions energy: -96.289 where: short stacking energy: -55.311 Base-Backbone interact. energy: -0.676 local terms energy: -110.433058 where: bonds (distance) C4'-P energy: -37.660 bonds (distance) P-C4' energy: -37.055 flat angles C4'-P-C4' energy: -29.683 flat angles P-C4'-P energy: -18.979 tors. eta vs tors. theta energy: 12.945 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: 10, replica: 8 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -169.050716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.050716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.050716 (E_RNA) where: Base-Base interactions energy: -52.642 where: short stacking energy: -47.179 Base-Backbone interact. energy: 2.374 local terms energy: -118.782920 where: bonds (distance) C4'-P energy: -36.341 bonds (distance) P-C4' energy: -35.676 flat angles C4'-P-C4' energy: -30.646 flat angles P-C4'-P energy: -21.351 tors. eta vs tors. theta energy: 5.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -742.624289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.624289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.624289 (E_RNA) where: Base-Base interactions energy: -506.215 where: short stacking energy: -222.662 Base-Backbone interact. energy: -1.375 local terms energy: -235.034332 where: bonds (distance) C4'-P energy: -41.925 bonds (distance) P-C4' energy: -41.800 flat angles C4'-P-C4' energy: -44.066 flat angles P-C4'-P energy: -39.440 tors. eta vs tors. theta energy: -67.803 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: 2, replica: 3 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -688.742865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.742865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.742865 (E_RNA) where: Base-Base interactions energy: -463.717 where: short stacking energy: -192.292 Base-Backbone interact. energy: 0.081 local terms energy: -225.107130 where: bonds (distance) C4'-P energy: -39.666 bonds (distance) P-C4' energy: -48.071 flat angles C4'-P-C4' energy: -46.426 flat angles P-C4'-P energy: -30.643 tors. eta vs tors. theta energy: -60.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -664.461228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.461228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.461228 (E_RNA) where: Base-Base interactions energy: -443.799 where: short stacking energy: -182.871 Base-Backbone interact. energy: -0.347 local terms energy: -220.315301 where: bonds (distance) C4'-P energy: -43.784 bonds (distance) P-C4' energy: -44.494 flat angles C4'-P-C4' energy: -43.172 flat angles P-C4'-P energy: -30.164 tors. eta vs tors. theta energy: -58.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -661.672303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.672303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.672303 (E_RNA) where: Base-Base interactions energy: -451.160 where: short stacking energy: -194.533 Base-Backbone interact. energy: -0.516 local terms energy: -209.996412 where: bonds (distance) C4'-P energy: -34.387 bonds (distance) P-C4' energy: -39.119 flat angles C4'-P-C4' energy: -44.338 flat angles P-C4'-P energy: -31.416 tors. eta vs tors. theta energy: -60.736 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: 4 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -570.990327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.990327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.990327 (E_RNA) where: Base-Base interactions energy: -369.624 where: short stacking energy: -165.513 Base-Backbone interact. energy: 0.429 local terms energy: -201.795115 where: bonds (distance) C4'-P energy: -40.178 bonds (distance) P-C4' energy: -39.000 flat angles C4'-P-C4' energy: -36.232 flat angles P-C4'-P energy: -28.883 tors. eta vs tors. theta energy: -57.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -495.470312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.470312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.470312 (E_RNA) where: Base-Base interactions energy: -321.373 where: short stacking energy: -151.158 Base-Backbone interact. energy: -0.652 local terms energy: -173.446125 where: bonds (distance) C4'-P energy: -34.995 bonds (distance) P-C4' energy: -36.686 flat angles C4'-P-C4' energy: -33.129 flat angles P-C4'-P energy: -23.170 tors. eta vs tors. theta energy: -45.467 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: 2 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -347.455589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.455589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.455589 (E_RNA) where: Base-Base interactions energy: -211.847 where: short stacking energy: -110.545 Base-Backbone interact. energy: -0.249 local terms energy: -135.359809 where: bonds (distance) C4'-P energy: -29.929 bonds (distance) P-C4' energy: -39.593 flat angles C4'-P-C4' energy: -37.285 flat angles P-C4'-P energy: -12.961 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: 8, replica: 6 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -219.113428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.113428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.113428 (E_RNA) where: Base-Base interactions energy: -89.717 where: short stacking energy: -59.315 Base-Backbone interact. energy: -1.130 local terms energy: -128.266420 where: bonds (distance) C4'-P energy: -37.498 bonds (distance) P-C4' energy: -43.011 flat angles C4'-P-C4' energy: -29.355 flat angles P-C4'-P energy: -13.661 tors. eta vs tors. theta energy: -4.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -200.312254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.312254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.312254 (E_RNA) where: Base-Base interactions energy: -87.856 where: short stacking energy: -66.323 Base-Backbone interact. energy: 0.546 local terms energy: -113.002198 where: bonds (distance) C4'-P energy: -21.755 bonds (distance) P-C4' energy: -34.111 flat angles C4'-P-C4' energy: -37.155 flat angles P-C4'-P energy: -20.520 tors. eta vs tors. theta energy: 0.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -183.255490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.255490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.255490 (E_RNA) where: Base-Base interactions energy: -71.177 where: short stacking energy: -52.837 Base-Backbone interact. energy: 0.375 local terms energy: -112.453194 where: bonds (distance) C4'-P energy: -34.660 bonds (distance) P-C4' energy: -31.479 flat angles C4'-P-C4' energy: -30.303 flat angles P-C4'-P energy: -18.909 tors. eta vs tors. theta energy: 2.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -735.887726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.887726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.887726 (E_RNA) where: Base-Base interactions energy: -497.261 where: short stacking energy: -204.797 Base-Backbone interact. energy: -1.598 local terms energy: -237.028911 where: bonds (distance) C4'-P energy: -46.747 bonds (distance) P-C4' energy: -45.196 flat angles C4'-P-C4' energy: -50.400 flat angles P-C4'-P energy: -30.424 tors. eta vs tors. theta energy: -64.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -674.176852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.176852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.176852 (E_RNA) where: Base-Base interactions energy: -474.579 where: short stacking energy: -190.065 Base-Backbone interact. energy: -1.076 local terms energy: -198.521606 where: bonds (distance) C4'-P energy: -38.917 bonds (distance) P-C4' energy: -41.249 flat angles C4'-P-C4' energy: -39.517 flat angles P-C4'-P energy: -23.743 tors. eta vs tors. theta energy: -55.096 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: 1 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -692.088381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.088381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.088381 (E_RNA) where: Base-Base interactions energy: -464.293 where: short stacking energy: -207.508 Base-Backbone interact. energy: -0.669 local terms energy: -227.126877 where: bonds (distance) C4'-P energy: -38.224 bonds (distance) P-C4' energy: -47.412 flat angles C4'-P-C4' energy: -45.407 flat angles P-C4'-P energy: -32.579 tors. eta vs tors. theta energy: -63.505 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: 4, replica: 9 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -647.509413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.509413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.509413 (E_RNA) where: Base-Base interactions energy: -437.428 where: short stacking energy: -186.227 Base-Backbone interact. energy: -0.085 local terms energy: -209.995762 where: bonds (distance) C4'-P energy: -36.052 bonds (distance) P-C4' energy: -43.246 flat angles C4'-P-C4' energy: -44.000 flat angles P-C4'-P energy: -29.407 tors. eta vs tors. theta energy: -57.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -599.663024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.663024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.663024 (E_RNA) where: Base-Base interactions energy: -386.782 where: short stacking energy: -190.338 Base-Backbone interact. energy: -0.160 local terms energy: -212.721455 where: bonds (distance) C4'-P energy: -40.824 bonds (distance) P-C4' energy: -38.270 flat angles C4'-P-C4' energy: -46.394 flat angles P-C4'-P energy: -29.907 tors. eta vs tors. theta energy: -57.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -482.335170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.335170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.335170 (E_RNA) where: Base-Base interactions energy: -298.851 where: short stacking energy: -139.834 Base-Backbone interact. energy: -0.039 local terms energy: -183.445430 where: bonds (distance) C4'-P energy: -38.789 bonds (distance) P-C4' energy: -40.753 flat angles C4'-P-C4' energy: -35.708 flat angles P-C4'-P energy: -28.996 tors. eta vs tors. theta energy: -39.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -340.265578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.265578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.265578 (E_RNA) where: Base-Base interactions energy: -185.215 where: short stacking energy: -95.425 Base-Backbone interact. energy: -1.354 local terms energy: -153.696156 where: bonds (distance) C4'-P energy: -28.046 bonds (distance) P-C4' energy: -39.765 flat angles C4'-P-C4' energy: -37.392 flat angles P-C4'-P energy: -26.937 tors. eta vs tors. theta energy: -21.556 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: 6 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -273.095171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.095171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.095171 (E_RNA) where: Base-Base interactions energy: -143.291 where: short stacking energy: -80.867 Base-Backbone interact. energy: 2.896 local terms energy: -132.699973 where: bonds (distance) C4'-P energy: -40.687 bonds (distance) P-C4' energy: -36.670 flat angles C4'-P-C4' energy: -24.540 flat angles P-C4'-P energy: -26.368 tors. eta vs tors. theta energy: -4.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -192.210272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.210272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.210272 (E_RNA) where: Base-Base interactions energy: -79.214 where: short stacking energy: -64.896 Base-Backbone interact. energy: -1.146 local terms energy: -111.849598 where: bonds (distance) C4'-P energy: -37.416 bonds (distance) P-C4' energy: -24.390 flat angles C4'-P-C4' energy: -28.039 flat angles P-C4'-P energy: -23.773 tors. eta vs tors. theta energy: 1.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -179.655296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.655296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.655296 (E_RNA) where: Base-Base interactions energy: -52.078 where: short stacking energy: -43.981 Base-Backbone interact. energy: -0.541 local terms energy: -127.036731 where: bonds (distance) C4'-P energy: -41.838 bonds (distance) P-C4' energy: -37.183 flat angles C4'-P-C4' energy: -38.414 flat angles P-C4'-P energy: -16.995 tors. eta vs tors. theta energy: 7.393 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: 5 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -749.134756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.134756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.134756 (E_RNA) where: Base-Base interactions energy: -508.740 where: short stacking energy: -211.577 Base-Backbone interact. energy: -0.852 local terms energy: -239.543006 where: bonds (distance) C4'-P energy: -43.106 bonds (distance) P-C4' energy: -41.538 flat angles C4'-P-C4' energy: -47.530 flat angles P-C4'-P energy: -38.178 tors. eta vs tors. theta energy: -69.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -699.417030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.417030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.417030 (E_RNA) where: Base-Base interactions energy: -469.707 where: short stacking energy: -212.709 Base-Backbone interact. energy: -0.317 local terms energy: -229.393450 where: bonds (distance) C4'-P energy: -41.515 bonds (distance) P-C4' energy: -44.851 flat angles C4'-P-C4' energy: -48.324 flat angles P-C4'-P energy: -31.306 tors. eta vs tors. theta energy: -63.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -670.127597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.127597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.127597 (E_RNA) where: Base-Base interactions energy: -463.212 where: short stacking energy: -180.641 Base-Backbone interact. energy: -0.316 local terms energy: -206.599675 where: bonds (distance) C4'-P energy: -44.279 bonds (distance) P-C4' energy: -42.780 flat angles C4'-P-C4' energy: -47.866 flat angles P-C4'-P energy: -19.614 tors. eta vs tors. theta energy: -52.060 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: 9 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -669.135345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.135345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.135345 (E_RNA) where: Base-Base interactions energy: -451.554 where: short stacking energy: -185.426 Base-Backbone interact. energy: -0.445 local terms energy: -217.136233 where: bonds (distance) C4'-P energy: -34.604 bonds (distance) P-C4' energy: -41.777 flat angles C4'-P-C4' energy: -44.416 flat angles P-C4'-P energy: -29.236 tors. eta vs tors. theta energy: -67.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -577.288207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.288207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.288207 (E_RNA) where: Base-Base interactions energy: -387.364 where: short stacking energy: -174.727 Base-Backbone interact. energy: 1.434 local terms energy: -191.358033 where: bonds (distance) C4'-P energy: -33.605 bonds (distance) P-C4' energy: -38.165 flat angles C4'-P-C4' energy: -42.275 flat angles P-C4'-P energy: -26.057 tors. eta vs tors. theta energy: -51.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -534.165025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.165025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.165025 (E_RNA) where: Base-Base interactions energy: -342.828 where: short stacking energy: -151.751 Base-Backbone interact. energy: -0.365 local terms energy: -190.971435 where: bonds (distance) C4'-P energy: -40.741 bonds (distance) P-C4' energy: -40.131 flat angles C4'-P-C4' energy: -38.680 flat angles P-C4'-P energy: -28.390 tors. eta vs tors. theta energy: -43.030 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: 2 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -358.374612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.374612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.374612 (E_RNA) where: Base-Base interactions energy: -201.128 where: short stacking energy: -96.547 Base-Backbone interact. energy: -0.260 local terms energy: -156.986708 where: bonds (distance) C4'-P energy: -28.853 bonds (distance) P-C4' energy: -39.622 flat angles C4'-P-C4' energy: -39.125 flat angles P-C4'-P energy: -27.700 tors. eta vs tors. theta energy: -21.687 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: 6 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -344.813781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.813781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.813781 (E_RNA) where: Base-Base interactions energy: -193.783 where: short stacking energy: -98.149 Base-Backbone interact. energy: -0.777 local terms energy: -150.253873 where: bonds (distance) C4'-P energy: -41.451 bonds (distance) P-C4' energy: -46.993 flat angles C4'-P-C4' energy: -36.886 flat angles P-C4'-P energy: -17.700 tors. eta vs tors. theta energy: -7.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -202.869874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.869874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.869874 (E_RNA) where: Base-Base interactions energy: -90.228 where: short stacking energy: -69.244 Base-Backbone interact. energy: -0.137 local terms energy: -112.504133 where: bonds (distance) C4'-P energy: -26.182 bonds (distance) P-C4' energy: -29.189 flat angles C4'-P-C4' energy: -23.912 flat angles P-C4'-P energy: -26.914 tors. eta vs tors. theta energy: -6.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -186.038379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.038379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.038379 (E_RNA) where: Base-Base interactions energy: -75.298 where: short stacking energy: -58.114 Base-Backbone interact. energy: 3.954 local terms energy: -114.694296 where: bonds (distance) C4'-P energy: -30.267 bonds (distance) P-C4' energy: -29.994 flat angles C4'-P-C4' energy: -36.177 flat angles P-C4'-P energy: -14.520 tors. eta vs tors. theta energy: -3.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -751.620070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.620070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.620070 (E_RNA) where: Base-Base interactions energy: -532.735 where: short stacking energy: -224.214 Base-Backbone interact. energy: -0.696 local terms energy: -218.188625 where: bonds (distance) C4'-P energy: -28.951 bonds (distance) P-C4' energy: -43.343 flat angles C4'-P-C4' energy: -46.840 flat angles P-C4'-P energy: -30.049 tors. eta vs tors. theta energy: -69.006 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: 2, replica: 1 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -682.652625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.652625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.652625 (E_RNA) where: Base-Base interactions energy: -461.070 where: short stacking energy: -213.239 Base-Backbone interact. energy: -0.409 local terms energy: -221.172904 where: bonds (distance) C4'-P energy: -36.234 bonds (distance) P-C4' energy: -34.818 flat angles C4'-P-C4' energy: -50.736 flat angles P-C4'-P energy: -38.327 tors. eta vs tors. theta energy: -61.058 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: 198 Temperature: 1.000000 Total energy: -682.723739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.723739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.723739 (E_RNA) where: Base-Base interactions energy: -470.658 where: short stacking energy: -192.504 Base-Backbone interact. energy: -0.950 local terms energy: -211.115572 where: bonds (distance) C4'-P energy: -40.958 bonds (distance) P-C4' energy: -38.665 flat angles C4'-P-C4' energy: -47.132 flat angles P-C4'-P energy: -29.869 tors. eta vs tors. theta energy: -54.491 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: 3 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -655.546740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.546740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.546740 (E_RNA) where: Base-Base interactions energy: -464.866 where: short stacking energy: -184.311 Base-Backbone interact. energy: -0.446 local terms energy: -190.234771 where: bonds (distance) C4'-P energy: -36.090 bonds (distance) P-C4' energy: -24.415 flat angles C4'-P-C4' energy: -45.749 flat angles P-C4'-P energy: -30.545 tors. eta vs tors. theta energy: -53.436 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: 4 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -587.587477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.587477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.587477 (E_RNA) where: Base-Base interactions energy: -399.139 where: short stacking energy: -192.792 Base-Backbone interact. energy: -1.250 local terms energy: -187.198878 where: bonds (distance) C4'-P energy: -25.560 bonds (distance) P-C4' energy: -33.745 flat angles C4'-P-C4' energy: -45.461 flat angles P-C4'-P energy: -28.659 tors. eta vs tors. theta energy: -53.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -522.562461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.562461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.562461 (E_RNA) where: Base-Base interactions energy: -341.020 where: short stacking energy: -167.408 Base-Backbone interact. energy: -0.334 local terms energy: -181.208574 where: bonds (distance) C4'-P energy: -38.395 bonds (distance) P-C4' energy: -36.556 flat angles C4'-P-C4' energy: -28.299 flat angles P-C4'-P energy: -31.618 tors. eta vs tors. theta energy: -46.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -384.724488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.724488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.724488 (E_RNA) where: Base-Base interactions energy: -236.424 where: short stacking energy: -110.458 Base-Backbone interact. energy: -0.393 local terms energy: -147.907442 where: bonds (distance) C4'-P energy: -31.310 bonds (distance) P-C4' energy: -43.062 flat angles C4'-P-C4' energy: -32.726 flat angles P-C4'-P energy: -14.581 tors. eta vs tors. theta energy: -26.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -327.242680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.242680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.242680 (E_RNA) where: Base-Base interactions energy: -179.332 where: short stacking energy: -94.454 Base-Backbone interact. energy: -0.904 local terms energy: -147.007150 where: bonds (distance) C4'-P energy: -31.931 bonds (distance) P-C4' energy: -37.261 flat angles C4'-P-C4' energy: -34.415 flat angles P-C4'-P energy: -21.388 tors. eta vs tors. theta energy: -22.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -191.973011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.973011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.973011 (E_RNA) where: Base-Base interactions energy: -89.537 where: short stacking energy: -57.498 Base-Backbone interact. energy: 0.246 local terms energy: -102.681431 where: bonds (distance) C4'-P energy: -42.831 bonds (distance) P-C4' energy: -32.526 flat angles C4'-P-C4' energy: -28.546 flat angles P-C4'-P energy: -9.183 tors. eta vs tors. theta energy: 10.405 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: 8 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -185.515036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.515036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.515036 (E_RNA) where: Base-Base interactions energy: -71.577 where: short stacking energy: -67.958 Base-Backbone interact. energy: -1.016 local terms energy: -112.921790 where: bonds (distance) C4'-P energy: -26.828 bonds (distance) P-C4' energy: -37.874 flat angles C4'-P-C4' energy: -30.110 flat angles P-C4'-P energy: -19.355 tors. eta vs tors. theta energy: 1.245 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: 199 Temperature: 0.900000 Total energy: -733.466535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.466535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.466535 (E_RNA) where: Base-Base interactions energy: -499.931 where: short stacking energy: -217.040 Base-Backbone interact. energy: 0.760 local terms energy: -234.296223 where: bonds (distance) C4'-P energy: -39.296 bonds (distance) P-C4' energy: -45.510 flat angles C4'-P-C4' energy: -48.811 flat angles P-C4'-P energy: -33.711 tors. eta vs tors. theta energy: -66.968 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: 9 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -708.735664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.735664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.735664 (E_RNA) where: Base-Base interactions energy: -477.080 where: short stacking energy: -206.550 Base-Backbone interact. energy: -0.419 local terms energy: -231.237274 where: bonds (distance) C4'-P energy: -43.328 bonds (distance) P-C4' energy: -42.045 flat angles C4'-P-C4' energy: -49.250 flat angles P-C4'-P energy: -34.362 tors. eta vs tors. theta energy: -62.252 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: 1 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -669.278007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.278007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.278007 (E_RNA) where: Base-Base interactions energy: -452.655 where: short stacking energy: -203.674 Base-Backbone interact. energy: 0.251 local terms energy: -216.873935 where: bonds (distance) C4'-P energy: -40.234 bonds (distance) P-C4' energy: -31.867 flat angles C4'-P-C4' energy: -48.446 flat angles P-C4'-P energy: -32.602 tors. eta vs tors. theta energy: -63.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -665.396791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.396791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.396791 (E_RNA) where: Base-Base interactions energy: -458.218 where: short stacking energy: -191.878 Base-Backbone interact. energy: -0.254 local terms energy: -206.924781 where: bonds (distance) C4'-P energy: -43.268 bonds (distance) P-C4' energy: -43.476 flat angles C4'-P-C4' energy: -42.749 flat angles P-C4'-P energy: -17.192 tors. eta vs tors. theta energy: -60.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -565.945386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.945386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.945386 (E_RNA) where: Base-Base interactions energy: -374.916 where: short stacking energy: -162.231 Base-Backbone interact. energy: -1.574 local terms energy: -189.455341 where: bonds (distance) C4'-P energy: -31.194 bonds (distance) P-C4' energy: -32.656 flat angles C4'-P-C4' energy: -37.877 flat angles P-C4'-P energy: -29.525 tors. eta vs tors. theta energy: -58.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -508.354218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.354218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.354218 (E_RNA) where: Base-Base interactions energy: -324.630 where: short stacking energy: -166.418 Base-Backbone interact. energy: -0.209 local terms energy: -183.514616 where: bonds (distance) C4'-P energy: -28.913 bonds (distance) P-C4' energy: -38.508 flat angles C4'-P-C4' energy: -45.113 flat angles P-C4'-P energy: -23.242 tors. eta vs tors. theta energy: -47.738 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: 6 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -405.766364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.766364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.766364 (E_RNA) where: Base-Base interactions energy: -249.051 where: short stacking energy: -114.541 Base-Backbone interact. energy: -0.689 local terms energy: -156.025881 where: bonds (distance) C4'-P energy: -40.838 bonds (distance) P-C4' energy: -35.679 flat angles C4'-P-C4' energy: -34.800 flat angles P-C4'-P energy: -17.040 tors. eta vs tors. theta energy: -27.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -306.978027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.978027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.978027 (E_RNA) where: Base-Base interactions energy: -155.572 where: short stacking energy: -83.895 Base-Backbone interact. energy: -0.201 local terms energy: -151.205124 where: bonds (distance) C4'-P energy: -37.154 bonds (distance) P-C4' energy: -32.870 flat angles C4'-P-C4' energy: -40.031 flat angles P-C4'-P energy: -21.162 tors. eta vs tors. theta energy: -19.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -194.453599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.453599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.453599 (E_RNA) where: Base-Base interactions energy: -78.389 where: short stacking energy: -60.154 Base-Backbone interact. energy: 1.894 local terms energy: -117.958704 where: bonds (distance) C4'-P energy: -42.482 bonds (distance) P-C4' energy: -39.480 flat angles C4'-P-C4' energy: -30.033 flat angles P-C4'-P energy: -15.578 tors. eta vs tors. theta energy: 9.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -181.773828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.773828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.773828 (E_RNA) where: Base-Base interactions energy: -72.090 where: short stacking energy: -61.519 Base-Backbone interact. energy: -0.869 local terms energy: -108.815459 where: bonds (distance) C4'-P energy: -35.802 bonds (distance) P-C4' energy: -36.056 flat angles C4'-P-C4' energy: -19.344 flat angles P-C4'-P energy: -21.982 tors. eta vs tors. theta energy: 4.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -731.814919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.814919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.814919 (E_RNA) where: Base-Base interactions energy: -494.471 where: short stacking energy: -211.949 Base-Backbone interact. energy: -0.510 local terms energy: -236.834431 where: bonds (distance) C4'-P energy: -44.455 bonds (distance) P-C4' energy: -44.991 flat angles C4'-P-C4' energy: -47.170 flat angles P-C4'-P energy: -34.114 tors. eta vs tors. theta energy: -66.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -699.482187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.482187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.482187 (E_RNA) where: Base-Base interactions energy: -479.379 where: short stacking energy: -202.679 Base-Backbone interact. energy: -0.969 local terms energy: -219.133516 where: bonds (distance) C4'-P energy: -38.343 bonds (distance) P-C4' energy: -39.519 flat angles C4'-P-C4' energy: -40.723 flat angles P-C4'-P energy: -38.966 tors. eta vs tors. theta energy: -61.583 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: 3, replica: 1 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -680.718550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.718550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.718550 (E_RNA) where: Base-Base interactions energy: -462.622 where: short stacking energy: -207.012 Base-Backbone interact. energy: -0.928 local terms energy: -217.168260 where: bonds (distance) C4'-P energy: -37.622 bonds (distance) P-C4' energy: -35.635 flat angles C4'-P-C4' energy: -49.297 flat angles P-C4'-P energy: -30.100 tors. eta vs tors. theta energy: -64.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -666.298432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.298432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.298432 (E_RNA) where: Base-Base interactions energy: -451.429 where: short stacking energy: -193.465 Base-Backbone interact. energy: -0.045 local terms energy: -214.824230 where: bonds (distance) C4'-P energy: -33.930 bonds (distance) P-C4' energy: -43.560 flat angles C4'-P-C4' energy: -50.058 flat angles P-C4'-P energy: -28.900 tors. eta vs tors. theta energy: -58.376 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: 5, replica: 4 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -563.435364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.435364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.435364 (E_RNA) where: Base-Base interactions energy: -358.624 where: short stacking energy: -162.211 Base-Backbone interact. energy: -0.738 local terms energy: -204.072901 where: bonds (distance) C4'-P energy: -39.279 bonds (distance) P-C4' energy: -40.203 flat angles C4'-P-C4' energy: -48.978 flat angles P-C4'-P energy: -27.082 tors. eta vs tors. theta energy: -48.531 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: 10 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -502.139726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.139726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.139726 (E_RNA) where: Base-Base interactions energy: -320.922 where: short stacking energy: -159.807 Base-Backbone interact. energy: 0.235 local terms energy: -181.452714 where: bonds (distance) C4'-P energy: -34.332 bonds (distance) P-C4' energy: -41.775 flat angles C4'-P-C4' energy: -31.627 flat angles P-C4'-P energy: -27.508 tors. eta vs tors. theta energy: -46.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -385.954084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.954084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.954084 (E_RNA) where: Base-Base interactions energy: -218.953 where: short stacking energy: -110.205 Base-Backbone interact. energy: -0.268 local terms energy: -166.733280 where: bonds (distance) C4'-P energy: -40.076 bonds (distance) P-C4' energy: -36.836 flat angles C4'-P-C4' energy: -39.466 flat angles P-C4'-P energy: -19.549 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: 8, replica: 2 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -274.290159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.290159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.290159 (E_RNA) where: Base-Base interactions energy: -142.514 where: short stacking energy: -73.062 Base-Backbone interact. energy: 0.930 local terms energy: -132.706545 where: bonds (distance) C4'-P energy: -32.514 bonds (distance) P-C4' energy: -38.319 flat angles C4'-P-C4' energy: -32.452 flat angles P-C4'-P energy: -13.748 tors. eta vs tors. theta energy: -15.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -218.496801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.496801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.496801 (E_RNA) where: Base-Base interactions energy: -109.117 where: short stacking energy: -53.343 Base-Backbone interact. energy: -1.432 local terms energy: -107.947566 where: bonds (distance) C4'-P energy: -25.822 bonds (distance) P-C4' energy: -29.994 flat angles C4'-P-C4' energy: -35.920 flat angles P-C4'-P energy: -14.698 tors. eta vs tors. theta energy: -1.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -201.619996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.619996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.619996 (E_RNA) where: Base-Base interactions energy: -76.073 where: short stacking energy: -56.280 Base-Backbone interact. energy: -0.059 local terms energy: -125.487668 where: bonds (distance) C4'-P energy: -35.253 bonds (distance) P-C4' energy: -38.556 flat angles C4'-P-C4' energy: -29.959 flat angles P-C4'-P energy: -18.130 tors. eta vs tors. theta energy: -3.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -736.843800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.843800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.843800 (E_RNA) where: Base-Base interactions energy: -501.710 where: short stacking energy: -215.366 Base-Backbone interact. energy: 1.852 local terms energy: -236.985079 where: bonds (distance) C4'-P energy: -39.597 bonds (distance) P-C4' energy: -47.055 flat angles C4'-P-C4' energy: -45.961 flat angles P-C4'-P energy: -35.397 tors. eta vs tors. theta energy: -68.976 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: 9 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -706.682487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.682487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.682487 (E_RNA) where: Base-Base interactions energy: -491.009 where: short stacking energy: -210.571 Base-Backbone interact. energy: -0.536 local terms energy: -215.137401 where: bonds (distance) C4'-P energy: -37.940 bonds (distance) P-C4' energy: -37.407 flat angles C4'-P-C4' energy: -49.431 flat angles P-C4'-P energy: -27.828 tors. eta vs tors. theta energy: -62.531 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: 3, replica: 1 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -664.854833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.854833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.854833 (E_RNA) where: Base-Base interactions energy: -449.505 where: short stacking energy: -195.407 Base-Backbone interact. energy: 1.112 local terms energy: -216.461389 where: bonds (distance) C4'-P energy: -39.790 bonds (distance) P-C4' energy: -41.701 flat angles C4'-P-C4' energy: -37.702 flat angles P-C4'-P energy: -35.437 tors. eta vs tors. theta energy: -61.831 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: 3 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -658.080178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.080178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.080178 (E_RNA) where: Base-Base interactions energy: -452.323 where: short stacking energy: -202.310 Base-Backbone interact. energy: 0.866 local terms energy: -206.623059 where: bonds (distance) C4'-P energy: -38.298 bonds (distance) P-C4' energy: -34.582 flat angles C4'-P-C4' energy: -44.556 flat angles P-C4'-P energy: -27.226 tors. eta vs tors. theta energy: -61.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -560.039107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.039107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.039107 (E_RNA) where: Base-Base interactions energy: -374.491 where: short stacking energy: -154.079 Base-Backbone interact. energy: -0.737 local terms energy: -184.811747 where: bonds (distance) C4'-P energy: -37.420 bonds (distance) P-C4' energy: -32.880 flat angles C4'-P-C4' energy: -40.203 flat angles P-C4'-P energy: -28.601 tors. eta vs tors. theta energy: -45.708 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: 10 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -492.952538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.952538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.952538 (E_RNA) where: Base-Base interactions energy: -326.264 where: short stacking energy: -145.109 Base-Backbone interact. energy: -1.279 local terms energy: -165.410293 where: bonds (distance) C4'-P energy: -31.377 bonds (distance) P-C4' energy: -38.125 flat angles C4'-P-C4' energy: -36.347 flat angles P-C4'-P energy: -16.098 tors. eta vs tors. theta energy: -43.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -392.973624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.973624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.973624 (E_RNA) where: Base-Base interactions energy: -243.623 where: short stacking energy: -132.076 Base-Backbone interact. energy: 0.645 local terms energy: -149.994831 where: bonds (distance) C4'-P energy: -25.593 bonds (distance) P-C4' energy: -42.396 flat angles C4'-P-C4' energy: -32.144 flat angles P-C4'-P energy: -15.635 tors. eta vs tors. theta energy: -34.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -200.477531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.477531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.477531 (E_RNA) where: Base-Base interactions energy: -74.008 where: short stacking energy: -46.463 Base-Backbone interact. energy: -1.090 local terms energy: -125.379589 where: bonds (distance) C4'-P energy: -35.664 bonds (distance) P-C4' energy: -36.341 flat angles C4'-P-C4' energy: -32.144 flat angles P-C4'-P energy: -24.136 tors. eta vs tors. theta energy: 2.906 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: 2 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -272.488932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.488932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.488932 (E_RNA) where: Base-Base interactions energy: -138.438 where: short stacking energy: -75.073 Base-Backbone interact. energy: -1.711 local terms energy: -132.340137 where: bonds (distance) C4'-P energy: -30.128 bonds (distance) P-C4' energy: -42.192 flat angles C4'-P-C4' energy: -34.254 flat angles P-C4'-P energy: -18.612 tors. eta vs tors. theta energy: -7.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -199.161474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.161474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.161474 (E_RNA) where: Base-Base interactions energy: -79.217 where: short stacking energy: -47.428 Base-Backbone interact. energy: -4.160 local terms energy: -115.784719 where: bonds (distance) C4'-P energy: -32.810 bonds (distance) P-C4' energy: -39.975 flat angles C4'-P-C4' energy: -26.056 flat angles P-C4'-P energy: -17.001 tors. eta vs tors. theta energy: 0.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -747.331566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.331566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.331566 (E_RNA) where: Base-Base interactions energy: -509.546 where: short stacking energy: -225.772 Base-Backbone interact. energy: -1.250 local terms energy: -236.536393 where: bonds (distance) C4'-P energy: -34.040 bonds (distance) P-C4' energy: -38.603 flat angles C4'-P-C4' energy: -53.155 flat angles P-C4'-P energy: -39.257 tors. eta vs tors. theta energy: -71.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -695.103446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.103446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.103446 (E_RNA) where: Base-Base interactions energy: -484.339 where: short stacking energy: -205.834 Base-Backbone interact. energy: -0.721 local terms energy: -210.043561 where: bonds (distance) C4'-P energy: -37.024 bonds (distance) P-C4' energy: -39.254 flat angles C4'-P-C4' energy: -47.804 flat angles P-C4'-P energy: -27.147 tors. eta vs tors. theta energy: -58.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -665.600467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.600467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.600467 (E_RNA) where: Base-Base interactions energy: -456.254 where: short stacking energy: -198.884 Base-Backbone interact. energy: -0.312 local terms energy: -209.033941 where: bonds (distance) C4'-P energy: -33.523 bonds (distance) P-C4' energy: -37.866 flat angles C4'-P-C4' energy: -46.433 flat angles P-C4'-P energy: -33.270 tors. eta vs tors. theta energy: -57.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -638.343887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.343887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.343887 (E_RNA) where: Base-Base interactions energy: -430.243 where: short stacking energy: -185.450 Base-Backbone interact. energy: -0.278 local terms energy: -207.822661 where: bonds (distance) C4'-P energy: -31.730 bonds (distance) P-C4' energy: -41.381 flat angles C4'-P-C4' energy: -47.285 flat angles P-C4'-P energy: -29.595 tors. eta vs tors. theta energy: -57.832 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: 5, replica: 4 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -579.319977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.319977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.319977 (E_RNA) where: Base-Base interactions energy: -381.541 where: short stacking energy: -177.499 Base-Backbone interact. energy: -0.295 local terms energy: -197.484323 where: bonds (distance) C4'-P energy: -36.669 bonds (distance) P-C4' energy: -42.249 flat angles C4'-P-C4' energy: -39.175 flat angles P-C4'-P energy: -28.503 tors. eta vs tors. theta energy: -50.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -477.468684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.468684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.468684 (E_RNA) where: Base-Base interactions energy: -316.416 where: short stacking energy: -146.575 Base-Backbone interact. energy: -0.128 local terms energy: -160.924202 where: bonds (distance) C4'-P energy: -35.187 bonds (distance) P-C4' energy: -35.676 flat angles C4'-P-C4' energy: -34.237 flat angles P-C4'-P energy: -17.163 tors. eta vs tors. theta energy: -38.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -417.870614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.870614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.870614 (E_RNA) where: Base-Base interactions energy: -260.285 where: short stacking energy: -124.289 Base-Backbone interact. energy: 0.134 local terms energy: -157.719520 where: bonds (distance) C4'-P energy: -32.371 bonds (distance) P-C4' energy: -32.759 flat angles C4'-P-C4' energy: -39.653 flat angles P-C4'-P energy: -27.119 tors. eta vs tors. theta energy: -25.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -239.631622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.631622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.631622 (E_RNA) where: Base-Base interactions energy: -109.876 where: short stacking energy: -72.144 Base-Backbone interact. energy: 0.928 local terms energy: -130.683740 where: bonds (distance) C4'-P energy: -43.787 bonds (distance) P-C4' energy: -39.619 flat angles C4'-P-C4' energy: -21.729 flat angles P-C4'-P energy: -17.083 tors. eta vs tors. theta energy: -8.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -251.743926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.743926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.743926 (E_RNA) where: Base-Base interactions energy: -129.839 where: short stacking energy: -74.693 Base-Backbone interact. energy: -0.961 local terms energy: -120.943702 where: bonds (distance) C4'-P energy: -34.002 bonds (distance) P-C4' energy: -29.760 flat angles C4'-P-C4' energy: -33.060 flat angles P-C4'-P energy: -17.201 tors. eta vs tors. theta energy: -6.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -186.246569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.246569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.246569 (E_RNA) where: Base-Base interactions energy: -49.995 where: short stacking energy: -44.472 Base-Backbone interact. energy: -0.414 local terms energy: -135.837841 where: bonds (distance) C4'-P energy: -32.033 bonds (distance) P-C4' energy: -41.072 flat angles C4'-P-C4' energy: -39.594 flat angles P-C4'-P energy: -23.198 tors. eta vs tors. theta energy: 0.059 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: 5 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -740.528022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.528022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.528022 (E_RNA) where: Base-Base interactions energy: -517.649 where: short stacking energy: -230.142 Base-Backbone interact. energy: 0.115 local terms energy: -222.994048 where: bonds (distance) C4'-P energy: -30.737 bonds (distance) P-C4' energy: -39.677 flat angles C4'-P-C4' energy: -44.366 flat angles P-C4'-P energy: -37.195 tors. eta vs tors. theta energy: -71.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -695.437286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.437286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.437286 (E_RNA) where: Base-Base interactions energy: -478.528 where: short stacking energy: -205.857 Base-Backbone interact. energy: -0.896 local terms energy: -216.013756 where: bonds (distance) C4'-P energy: -42.228 bonds (distance) P-C4' energy: -38.720 flat angles C4'-P-C4' energy: -45.700 flat angles P-C4'-P energy: -28.695 tors. eta vs tors. theta energy: -60.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -659.278447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.278447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.278447 (E_RNA) where: Base-Base interactions energy: -451.630 where: short stacking energy: -191.370 Base-Backbone interact. energy: -0.932 local terms energy: -206.716292 where: bonds (distance) C4'-P energy: -41.731 bonds (distance) P-C4' energy: -40.761 flat angles C4'-P-C4' energy: -44.864 flat angles P-C4'-P energy: -25.614 tors. eta vs tors. theta energy: -53.747 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: 1 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -643.051907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.051907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.051907 (E_RNA) where: Base-Base interactions energy: -441.247 where: short stacking energy: -191.805 Base-Backbone interact. energy: 0.321 local terms energy: -202.125915 where: bonds (distance) C4'-P energy: -40.010 bonds (distance) P-C4' energy: -35.032 flat angles C4'-P-C4' energy: -46.345 flat angles P-C4'-P energy: -31.603 tors. eta vs tors. theta energy: -49.136 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: 4 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -550.102086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.102086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.102086 (E_RNA) where: Base-Base interactions energy: -352.622 where: short stacking energy: -157.859 Base-Backbone interact. energy: -1.083 local terms energy: -196.396748 where: bonds (distance) C4'-P energy: -36.760 bonds (distance) P-C4' energy: -40.378 flat angles C4'-P-C4' energy: -46.503 flat angles P-C4'-P energy: -26.102 tors. eta vs tors. theta energy: -46.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -448.804889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.804889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.804889 (E_RNA) where: Base-Base interactions energy: -270.159 where: short stacking energy: -121.334 Base-Backbone interact. energy: 0.401 local terms energy: -179.047514 where: bonds (distance) C4'-P energy: -40.759 bonds (distance) P-C4' energy: -38.094 flat angles C4'-P-C4' energy: -41.361 flat angles P-C4'-P energy: -27.137 tors. eta vs tors. theta energy: -31.697 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: 10 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -425.347596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.347596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.347596 (E_RNA) where: Base-Base interactions energy: -278.814 where: short stacking energy: -134.433 Base-Backbone interact. energy: -1.800 local terms energy: -144.733930 where: bonds (distance) C4'-P energy: -27.049 bonds (distance) P-C4' energy: -38.902 flat angles C4'-P-C4' energy: -28.482 flat angles P-C4'-P energy: -22.143 tors. eta vs tors. theta energy: -28.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -276.175455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.175455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.175455 (E_RNA) where: Base-Base interactions energy: -131.233 where: short stacking energy: -85.613 Base-Backbone interact. energy: -0.718 local terms energy: -144.224453 where: bonds (distance) C4'-P energy: -32.060 bonds (distance) P-C4' energy: -45.945 flat angles C4'-P-C4' energy: -38.278 flat angles P-C4'-P energy: -14.370 tors. eta vs tors. theta energy: -13.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -227.019978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.019978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.019978 (E_RNA) where: Base-Base interactions energy: -103.466 where: short stacking energy: -59.703 Base-Backbone interact. energy: 0.200 local terms energy: -123.754137 where: bonds (distance) C4'-P energy: -36.097 bonds (distance) P-C4' energy: -34.119 flat angles C4'-P-C4' energy: -33.993 flat angles P-C4'-P energy: -15.150 tors. eta vs tors. theta energy: -4.395 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: 7 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -204.953655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.953655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.953655 (E_RNA) where: Base-Base interactions energy: -100.234 where: short stacking energy: -57.196 Base-Backbone interact. energy: -0.662 local terms energy: -104.057561 where: bonds (distance) C4'-P energy: -23.264 bonds (distance) P-C4' energy: -37.778 flat angles C4'-P-C4' energy: -31.271 flat angles P-C4'-P energy: -18.546 tors. eta vs tors. theta energy: 6.801 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: 5 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -731.197890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.197890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.197890 (E_RNA) where: Base-Base interactions energy: -504.580 where: short stacking energy: -214.910 Base-Backbone interact. energy: -0.847 local terms energy: -225.771069 where: bonds (distance) C4'-P energy: -35.697 bonds (distance) P-C4' energy: -44.290 flat angles C4'-P-C4' energy: -44.667 flat angles P-C4'-P energy: -33.051 tors. eta vs tors. theta energy: -68.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -704.084233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.084233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.084233 (E_RNA) where: Base-Base interactions energy: -476.223 where: short stacking energy: -208.402 Base-Backbone interact. energy: -0.900 local terms energy: -226.961496 where: bonds (distance) C4'-P energy: -44.435 bonds (distance) P-C4' energy: -40.397 flat angles C4'-P-C4' energy: -47.718 flat angles P-C4'-P energy: -33.014 tors. eta vs tors. theta energy: -61.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -670.173036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.173036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.173036 (E_RNA) where: Base-Base interactions energy: -450.144 where: short stacking energy: -201.430 Base-Backbone interact. energy: -0.262 local terms energy: -219.767245 where: bonds (distance) C4'-P energy: -40.870 bonds (distance) P-C4' energy: -41.043 flat angles C4'-P-C4' energy: -45.616 flat angles P-C4'-P energy: -30.252 tors. eta vs tors. theta energy: -61.986 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: 4, replica: 3 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -665.524604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.524604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.524604 (E_RNA) where: Base-Base interactions energy: -462.366 where: short stacking energy: -198.055 Base-Backbone interact. energy: -0.516 local terms energy: -202.642711 where: bonds (distance) C4'-P energy: -39.492 bonds (distance) P-C4' energy: -33.944 flat angles C4'-P-C4' energy: -44.262 flat angles P-C4'-P energy: -23.142 tors. eta vs tors. theta energy: -61.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -550.465078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.465078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.465078 (E_RNA) where: Base-Base interactions energy: -371.361 where: short stacking energy: -164.869 Base-Backbone interact. energy: 0.812 local terms energy: -179.915933 where: bonds (distance) C4'-P energy: -32.735 bonds (distance) P-C4' energy: -39.207 flat angles C4'-P-C4' energy: -38.426 flat angles P-C4'-P energy: -30.285 tors. eta vs tors. theta energy: -39.263 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: 6 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -422.549175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.549175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.549175 (E_RNA) where: Base-Base interactions energy: -257.537 where: short stacking energy: -121.112 Base-Backbone interact. energy: -0.754 local terms energy: -164.258950 where: bonds (distance) C4'-P energy: -38.009 bonds (distance) P-C4' energy: -40.144 flat angles C4'-P-C4' energy: -37.599 flat angles P-C4'-P energy: -22.941 tors. eta vs tors. theta energy: -25.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -461.651395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.651395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.651395 (E_RNA) where: Base-Base interactions energy: -297.522 where: short stacking energy: -128.183 Base-Backbone interact. energy: -1.563 local terms energy: -162.566940 where: bonds (distance) C4'-P energy: -25.272 bonds (distance) P-C4' energy: -32.282 flat angles C4'-P-C4' energy: -38.889 flat angles P-C4'-P energy: -31.294 tors. eta vs tors. theta energy: -34.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -259.336651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.336651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.336651 (E_RNA) where: Base-Base interactions energy: -126.093 where: short stacking energy: -77.264 Base-Backbone interact. energy: -0.311 local terms energy: -132.932790 where: bonds (distance) C4'-P energy: -27.781 bonds (distance) P-C4' energy: -37.719 flat angles C4'-P-C4' energy: -30.593 flat angles P-C4'-P energy: -26.754 tors. eta vs tors. theta energy: -10.086 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: 8 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -254.927415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.927415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.927415 (E_RNA) where: Base-Base interactions energy: -140.816 where: short stacking energy: -84.961 Base-Backbone interact. energy: 0.949 local terms energy: -115.060088 where: bonds (distance) C4'-P energy: -26.863 bonds (distance) P-C4' energy: -37.498 flat angles C4'-P-C4' energy: -29.005 flat angles P-C4'-P energy: -14.572 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: 7 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -170.595264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.595264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.595264 (E_RNA) where: Base-Base interactions energy: -70.543 where: short stacking energy: -48.237 Base-Backbone interact. energy: -1.984 local terms energy: -98.067981 where: bonds (distance) C4'-P energy: -40.659 bonds (distance) P-C4' energy: -34.193 flat angles C4'-P-C4' energy: -23.366 flat angles P-C4'-P energy: -15.602 tors. eta vs tors. theta energy: 15.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -730.089456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.089456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.089456 (E_RNA) where: Base-Base interactions energy: -494.942 where: short stacking energy: -211.912 Base-Backbone interact. energy: -0.793 local terms energy: -234.354770 where: bonds (distance) C4'-P energy: -41.248 bonds (distance) P-C4' energy: -41.364 flat angles C4'-P-C4' energy: -49.035 flat angles P-C4'-P energy: -34.948 tors. eta vs tors. theta energy: -67.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -698.915568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.915568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.915568 (E_RNA) where: Base-Base interactions energy: -468.594 where: short stacking energy: -215.147 Base-Backbone interact. energy: 0.672 local terms energy: -230.993219 where: bonds (distance) C4'-P energy: -39.676 bonds (distance) P-C4' energy: -39.072 flat angles C4'-P-C4' energy: -47.352 flat angles P-C4'-P energy: -32.682 tors. eta vs tors. theta energy: -72.210 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: 9 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -662.643941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.643941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.643941 (E_RNA) where: Base-Base interactions energy: -462.493 where: short stacking energy: -186.675 Base-Backbone interact. energy: -0.087 local terms energy: -200.063244 where: bonds (distance) C4'-P energy: -34.859 bonds (distance) P-C4' energy: -35.675 flat angles C4'-P-C4' energy: -42.377 flat angles P-C4'-P energy: -25.730 tors. eta vs tors. theta energy: -61.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -652.792851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.792851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.792851 (E_RNA) where: Base-Base interactions energy: -461.056 where: short stacking energy: -198.108 Base-Backbone interact. energy: 0.083 local terms energy: -191.820228 where: bonds (distance) C4'-P energy: -32.166 bonds (distance) P-C4' energy: -34.035 flat angles C4'-P-C4' energy: -39.090 flat angles P-C4'-P energy: -30.532 tors. eta vs tors. theta energy: -55.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -582.117590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.117590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.117590 (E_RNA) where: Base-Base interactions energy: -373.286 where: short stacking energy: -173.114 Base-Backbone interact. energy: -0.658 local terms energy: -208.173038 where: bonds (distance) C4'-P energy: -40.386 bonds (distance) P-C4' energy: -42.474 flat angles C4'-P-C4' energy: -42.871 flat angles P-C4'-P energy: -32.494 tors. eta vs tors. theta energy: -49.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -499.619381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.619381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.619381 (E_RNA) where: Base-Base interactions energy: -313.049 where: short stacking energy: -152.381 Base-Backbone interact. energy: -0.231 local terms energy: -186.339727 where: bonds (distance) C4'-P energy: -41.452 bonds (distance) P-C4' energy: -34.895 flat angles C4'-P-C4' energy: -42.800 flat angles P-C4'-P energy: -20.674 tors. eta vs tors. theta energy: -46.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -429.054088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.054088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.054088 (E_RNA) where: Base-Base interactions energy: -269.636 where: short stacking energy: -119.638 Base-Backbone interact. energy: -0.174 local terms energy: -159.244161 where: bonds (distance) C4'-P energy: -32.427 bonds (distance) P-C4' energy: -36.150 flat angles C4'-P-C4' energy: -38.783 flat angles P-C4'-P energy: -29.608 tors. eta vs tors. theta energy: -22.276 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: 2 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -279.140820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.140820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.140820 (E_RNA) where: Base-Base interactions energy: -129.109 where: short stacking energy: -97.528 Base-Backbone interact. energy: 1.440 local terms energy: -151.470974 where: bonds (distance) C4'-P energy: -38.489 bonds (distance) P-C4' energy: -39.484 flat angles C4'-P-C4' energy: -28.097 flat angles P-C4'-P energy: -31.386 tors. eta vs tors. theta energy: -14.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -246.984819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.984819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.984819 (E_RNA) where: Base-Base interactions energy: -135.442 where: short stacking energy: -69.076 Base-Backbone interact. energy: -0.914 local terms energy: -110.629344 where: bonds (distance) C4'-P energy: -39.167 bonds (distance) P-C4' energy: -25.765 flat angles C4'-P-C4' energy: -26.819 flat angles P-C4'-P energy: -22.146 tors. eta vs tors. theta energy: 3.267 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: 10, replica: 7 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -179.460900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.460900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.460900 (E_RNA) where: Base-Base interactions energy: -62.476 where: short stacking energy: -51.636 Base-Backbone interact. energy: -0.458 local terms energy: -116.526513 where: bonds (distance) C4'-P energy: -30.857 bonds (distance) P-C4' energy: -42.546 flat angles C4'-P-C4' energy: -31.386 flat angles P-C4'-P energy: -6.784 tors. eta vs tors. theta energy: -4.953 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: 5 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -724.532294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.532294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.532294 (E_RNA) where: Base-Base interactions energy: -500.479 where: short stacking energy: -226.664 Base-Backbone interact. energy: 1.946 local terms energy: -225.998893 where: bonds (distance) C4'-P energy: -39.923 bonds (distance) P-C4' energy: -43.288 flat angles C4'-P-C4' energy: -48.429 flat angles P-C4'-P energy: -26.453 tors. eta vs tors. theta energy: -67.905 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: 1 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -697.491544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.491544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.491544 (E_RNA) where: Base-Base interactions energy: -468.875 where: short stacking energy: -211.848 Base-Backbone interact. energy: -0.646 local terms energy: -227.969981 where: bonds (distance) C4'-P energy: -41.207 bonds (distance) P-C4' energy: -44.589 flat angles C4'-P-C4' energy: -46.239 flat angles P-C4'-P energy: -30.408 tors. eta vs tors. theta energy: -65.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -668.344965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.344965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.344965 (E_RNA) where: Base-Base interactions energy: -445.155 where: short stacking energy: -203.347 Base-Backbone interact. energy: -0.061 local terms energy: -223.128632 where: bonds (distance) C4'-P energy: -41.882 bonds (distance) P-C4' energy: -31.816 flat angles C4'-P-C4' energy: -47.037 flat angles P-C4'-P energy: -37.525 tors. eta vs tors. theta energy: -64.868 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: 3 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -649.287345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.287345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.287345 (E_RNA) where: Base-Base interactions energy: -445.407 where: short stacking energy: -194.575 Base-Backbone interact. energy: -0.694 local terms energy: -203.187165 where: bonds (distance) C4'-P energy: -26.348 bonds (distance) P-C4' energy: -43.668 flat angles C4'-P-C4' energy: -42.782 flat angles P-C4'-P energy: -33.963 tors. eta vs tors. theta energy: -56.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -590.364150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.364150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.364150 (E_RNA) where: Base-Base interactions energy: -384.865 where: short stacking energy: -182.610 Base-Backbone interact. energy: -0.415 local terms energy: -205.084823 where: bonds (distance) C4'-P energy: -31.792 bonds (distance) P-C4' energy: -38.052 flat angles C4'-P-C4' energy: -40.873 flat angles P-C4'-P energy: -33.858 tors. eta vs tors. theta energy: -60.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -497.432830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.432830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.432830 (E_RNA) where: Base-Base interactions energy: -312.747 where: short stacking energy: -149.621 Base-Backbone interact. energy: -0.062 local terms energy: -184.623668 where: bonds (distance) C4'-P energy: -37.881 bonds (distance) P-C4' energy: -38.396 flat angles C4'-P-C4' energy: -42.946 flat angles P-C4'-P energy: -25.959 tors. eta vs tors. theta energy: -39.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -439.960146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.960146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.960146 (E_RNA) where: Base-Base interactions energy: -274.024 where: short stacking energy: -119.158 Base-Backbone interact. energy: -0.006 local terms energy: -165.929765 where: bonds (distance) C4'-P energy: -33.336 bonds (distance) P-C4' energy: -34.593 flat angles C4'-P-C4' energy: -32.286 flat angles P-C4'-P energy: -27.984 tors. eta vs tors. theta energy: -37.731 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: 2 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -274.260253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.260253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.260253 (E_RNA) where: Base-Base interactions energy: -147.396 where: short stacking energy: -84.081 Base-Backbone interact. energy: -0.658 local terms energy: -126.206882 where: bonds (distance) C4'-P energy: -27.234 bonds (distance) P-C4' energy: -31.179 flat angles C4'-P-C4' energy: -39.748 flat angles P-C4'-P energy: -10.589 tors. eta vs tors. theta energy: -17.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -241.341652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.341652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.341652 (E_RNA) where: Base-Base interactions energy: -117.582 where: short stacking energy: -71.204 Base-Backbone interact. energy: -0.781 local terms energy: -122.978850 where: bonds (distance) C4'-P energy: -27.003 bonds (distance) P-C4' energy: -41.978 flat angles C4'-P-C4' energy: -35.956 flat angles P-C4'-P energy: -16.567 tors. eta vs tors. theta energy: -1.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -179.752578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.752578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.752578 (E_RNA) where: Base-Base interactions energy: -61.538 where: short stacking energy: -53.108 Base-Backbone interact. energy: 0.483 local terms energy: -118.697815 where: bonds (distance) C4'-P energy: -40.171 bonds (distance) P-C4' energy: -37.561 flat angles C4'-P-C4' energy: -17.689 flat angles P-C4'-P energy: -23.531 tors. eta vs tors. theta energy: 0.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -719.163373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.163373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.163373 (E_RNA) where: Base-Base interactions energy: -497.408 where: short stacking energy: -207.234 Base-Backbone interact. energy: 0.652 local terms energy: -222.407716 where: bonds (distance) C4'-P energy: -36.181 bonds (distance) P-C4' energy: -45.016 flat angles C4'-P-C4' energy: -46.657 flat angles P-C4'-P energy: -34.490 tors. eta vs tors. theta energy: -60.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -688.512186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.512186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.512186 (E_RNA) where: Base-Base interactions energy: -458.846 where: short stacking energy: -207.864 Base-Backbone interact. energy: 0.036 local terms energy: -229.701981 where: bonds (distance) C4'-P energy: -42.543 bonds (distance) P-C4' energy: -43.150 flat angles C4'-P-C4' energy: -48.021 flat angles P-C4'-P energy: -33.178 tors. eta vs tors. theta energy: -62.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -673.770935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.770935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.770935 (E_RNA) where: Base-Base interactions energy: -453.159 where: short stacking energy: -186.546 Base-Backbone interact. energy: -1.975 local terms energy: -218.637139 where: bonds (distance) C4'-P energy: -39.462 bonds (distance) P-C4' energy: -38.074 flat angles C4'-P-C4' energy: -47.841 flat angles P-C4'-P energy: -35.819 tors. eta vs tors. theta energy: -57.442 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: 3 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -643.374372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.374372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.374372 (E_RNA) where: Base-Base interactions energy: -439.947 where: short stacking energy: -171.314 Base-Backbone interact. energy: -1.866 local terms energy: -201.561483 where: bonds (distance) C4'-P energy: -34.639 bonds (distance) P-C4' energy: -37.852 flat angles C4'-P-C4' energy: -43.917 flat angles P-C4'-P energy: -32.588 tors. eta vs tors. theta energy: -52.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -586.102103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.102103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.102103 (E_RNA) where: Base-Base interactions energy: -379.751 where: short stacking energy: -179.373 Base-Backbone interact. energy: -0.251 local terms energy: -206.100049 where: bonds (distance) C4'-P energy: -44.851 bonds (distance) P-C4' energy: -37.245 flat angles C4'-P-C4' energy: -37.502 flat angles P-C4'-P energy: -30.338 tors. eta vs tors. theta energy: -56.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -488.481224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.481224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.481224 (E_RNA) where: Base-Base interactions energy: -312.823 where: short stacking energy: -130.979 Base-Backbone interact. energy: 0.246 local terms energy: -175.903744 where: bonds (distance) C4'-P energy: -26.929 bonds (distance) P-C4' energy: -39.401 flat angles C4'-P-C4' energy: -45.766 flat angles P-C4'-P energy: -26.251 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: 7, replica: 10 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -450.728918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.728918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.728918 (E_RNA) where: Base-Base interactions energy: -275.375 where: short stacking energy: -132.801 Base-Backbone interact. energy: -0.475 local terms energy: -174.878685 where: bonds (distance) C4'-P energy: -36.169 bonds (distance) P-C4' energy: -41.927 flat angles C4'-P-C4' energy: -39.464 flat angles P-C4'-P energy: -21.096 tors. eta vs tors. theta energy: -36.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -296.246192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.246192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.246192 (E_RNA) where: Base-Base interactions energy: -160.161 where: short stacking energy: -106.122 Base-Backbone interact. energy: 0.226 local terms energy: -136.311352 where: bonds (distance) C4'-P energy: -28.177 bonds (distance) P-C4' energy: -34.434 flat angles C4'-P-C4' energy: -27.979 flat angles P-C4'-P energy: -17.502 tors. eta vs tors. theta energy: -28.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -252.331310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.331310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.331310 (E_RNA) where: Base-Base interactions energy: -117.594 where: short stacking energy: -78.504 Base-Backbone interact. energy: -1.012 local terms energy: -133.726091 where: bonds (distance) C4'-P energy: -33.961 bonds (distance) P-C4' energy: -35.629 flat angles C4'-P-C4' energy: -36.783 flat angles P-C4'-P energy: -17.678 tors. eta vs tors. theta energy: -9.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -175.255936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.255936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.255936 (E_RNA) where: Base-Base interactions energy: -61.767 where: short stacking energy: -38.929 Base-Backbone interact. energy: -0.889 local terms energy: -112.600218 where: bonds (distance) C4'-P energy: -34.771 bonds (distance) P-C4' energy: -37.720 flat angles C4'-P-C4' energy: -27.106 flat angles P-C4'-P energy: -22.269 tors. eta vs tors. theta energy: 9.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -701.353331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.353331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.353331 (E_RNA) where: Base-Base interactions energy: -471.155 where: short stacking energy: -213.113 Base-Backbone interact. energy: -0.322 local terms energy: -229.876421 where: bonds (distance) C4'-P energy: -43.786 bonds (distance) P-C4' energy: -40.951 flat angles C4'-P-C4' energy: -48.821 flat angles P-C4'-P energy: -28.597 tors. eta vs tors. theta energy: -67.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -703.192923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.192923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.192923 (E_RNA) where: Base-Base interactions energy: -488.821 where: short stacking energy: -204.334 Base-Backbone interact. energy: 0.751 local terms energy: -215.122986 where: bonds (distance) C4'-P energy: -38.754 bonds (distance) P-C4' energy: -31.077 flat angles C4'-P-C4' energy: -47.832 flat angles P-C4'-P energy: -35.637 tors. eta vs tors. theta energy: -61.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -699.358136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.358136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.358136 (E_RNA) where: Base-Base interactions energy: -480.180 where: short stacking energy: -196.174 Base-Backbone interact. energy: -0.111 local terms energy: -219.067047 where: bonds (distance) C4'-P energy: -39.947 bonds (distance) P-C4' energy: -44.145 flat angles C4'-P-C4' energy: -40.555 flat angles P-C4'-P energy: -29.100 tors. eta vs tors. theta energy: -65.320 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: 3 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -639.499378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.499378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.499378 (E_RNA) where: Base-Base interactions energy: -423.378 where: short stacking energy: -178.664 Base-Backbone interact. energy: -0.093 local terms energy: -216.028738 where: bonds (distance) C4'-P energy: -39.986 bonds (distance) P-C4' energy: -44.314 flat angles C4'-P-C4' energy: -40.891 flat angles P-C4'-P energy: -35.883 tors. eta vs tors. theta energy: -54.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -574.321220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.321220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.321220 (E_RNA) where: Base-Base interactions energy: -383.804 where: short stacking energy: -177.462 Base-Backbone interact. energy: -0.217 local terms energy: -190.300405 where: bonds (distance) C4'-P energy: -30.837 bonds (distance) P-C4' energy: -44.392 flat angles C4'-P-C4' energy: -40.874 flat angles P-C4'-P energy: -19.234 tors. eta vs tors. theta energy: -54.963 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: 6 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -514.107185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.107185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.107185 (E_RNA) where: Base-Base interactions energy: -320.176 where: short stacking energy: -140.295 Base-Backbone interact. energy: 0.568 local terms energy: -194.499294 where: bonds (distance) C4'-P energy: -37.250 bonds (distance) P-C4' energy: -42.144 flat angles C4'-P-C4' energy: -40.740 flat angles P-C4'-P energy: -29.831 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: 7, replica: 10 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -389.764562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.764562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.764562 (E_RNA) where: Base-Base interactions energy: -214.213 where: short stacking energy: -104.685 Base-Backbone interact. energy: -0.166 local terms energy: -175.384871 where: bonds (distance) C4'-P energy: -44.547 bonds (distance) P-C4' energy: -32.002 flat angles C4'-P-C4' energy: -40.639 flat angles P-C4'-P energy: -27.176 tors. eta vs tors. theta energy: -31.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -274.344062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.344062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.344062 (E_RNA) where: Base-Base interactions energy: -137.617 where: short stacking energy: -92.726 Base-Backbone interact. energy: -0.525 local terms energy: -136.202182 where: bonds (distance) C4'-P energy: -39.473 bonds (distance) P-C4' energy: -40.870 flat angles C4'-P-C4' energy: -29.349 flat angles P-C4'-P energy: -16.048 tors. eta vs tors. theta energy: -10.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -262.563362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.563362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.563362 (E_RNA) where: Base-Base interactions energy: -144.131 where: short stacking energy: -82.339 Base-Backbone interact. energy: -0.801 local terms energy: -117.630792 where: bonds (distance) C4'-P energy: -31.029 bonds (distance) P-C4' energy: -32.308 flat angles C4'-P-C4' energy: -27.317 flat angles P-C4'-P energy: -24.820 tors. eta vs tors. theta energy: -2.157 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: 7 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -207.513862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.513862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.513862 (E_RNA) where: Base-Base interactions energy: -81.400 where: short stacking energy: -57.454 Base-Backbone interact. energy: 0.794 local terms energy: -126.907422 where: bonds (distance) C4'-P energy: -34.029 bonds (distance) P-C4' energy: -40.163 flat angles C4'-P-C4' energy: -33.843 flat angles P-C4'-P energy: -16.756 tors. eta vs tors. theta energy: -2.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -700.128345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.128345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.128345 (E_RNA) where: Base-Base interactions energy: -472.889 where: short stacking energy: -207.598 Base-Backbone interact. energy: 0.842 local terms energy: -228.081537 where: bonds (distance) C4'-P energy: -41.362 bonds (distance) P-C4' energy: -42.650 flat angles C4'-P-C4' energy: -46.107 flat angles P-C4'-P energy: -32.826 tors. eta vs tors. theta energy: -65.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -723.776538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.776538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.776538 (E_RNA) where: Base-Base interactions energy: -487.420 where: short stacking energy: -219.542 Base-Backbone interact. energy: 2.219 local terms energy: -238.576003 where: bonds (distance) C4'-P energy: -43.170 bonds (distance) P-C4' energy: -42.736 flat angles C4'-P-C4' energy: -48.419 flat angles P-C4'-P energy: -37.150 tors. eta vs tors. theta energy: -67.101 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: 5 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -708.131432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.131432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.131432 (E_RNA) where: Base-Base interactions energy: -474.337 where: short stacking energy: -212.876 Base-Backbone interact. energy: -0.841 local terms energy: -232.953186 where: bonds (distance) C4'-P energy: -43.871 bonds (distance) P-C4' energy: -42.866 flat angles C4'-P-C4' energy: -51.601 flat angles P-C4'-P energy: -25.321 tors. eta vs tors. theta energy: -69.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -654.270667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.270667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.270667 (E_RNA) where: Base-Base interactions energy: -444.169 where: short stacking energy: -180.768 Base-Backbone interact. energy: -0.514 local terms energy: -209.587495 where: bonds (distance) C4'-P energy: -40.310 bonds (distance) P-C4' energy: -38.531 flat angles C4'-P-C4' energy: -45.444 flat angles P-C4'-P energy: -27.654 tors. eta vs tors. theta energy: -57.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -583.518103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.518103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.518103 (E_RNA) where: Base-Base interactions energy: -385.472 where: short stacking energy: -179.949 Base-Backbone interact. energy: -0.753 local terms energy: -197.292292 where: bonds (distance) C4'-P energy: -40.093 bonds (distance) P-C4' energy: -35.770 flat angles C4'-P-C4' energy: -45.295 flat angles P-C4'-P energy: -22.784 tors. eta vs tors. theta energy: -53.351 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: 6 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -514.001014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.001014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.001014 (E_RNA) where: Base-Base interactions energy: -341.305 where: short stacking energy: -154.619 Base-Backbone interact. energy: -1.036 local terms energy: -171.660006 where: bonds (distance) C4'-P energy: -40.063 bonds (distance) P-C4' energy: -34.357 flat angles C4'-P-C4' energy: -34.382 flat angles P-C4'-P energy: -27.116 tors. eta vs tors. theta energy: -35.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -390.213212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.213212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.213212 (E_RNA) where: Base-Base interactions energy: -241.723 where: short stacking energy: -124.449 Base-Backbone interact. energy: -1.043 local terms energy: -147.447186 where: bonds (distance) C4'-P energy: -27.116 bonds (distance) P-C4' energy: -35.438 flat angles C4'-P-C4' energy: -37.470 flat angles P-C4'-P energy: -22.546 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: 2 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -254.715418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.715418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.715418 (E_RNA) where: Base-Base interactions energy: -118.765 where: short stacking energy: -73.298 Base-Backbone interact. energy: 2.198 local terms energy: -138.148720 where: bonds (distance) C4'-P energy: -34.656 bonds (distance) P-C4' energy: -37.997 flat angles C4'-P-C4' energy: -34.342 flat angles P-C4'-P energy: -19.483 tors. eta vs tors. theta energy: -11.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -252.810509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.810509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.810509 (E_RNA) where: Base-Base interactions energy: -125.672 where: short stacking energy: -71.109 Base-Backbone interact. energy: 0.272 local terms energy: -127.410309 where: bonds (distance) C4'-P energy: -33.244 bonds (distance) P-C4' energy: -45.094 flat angles C4'-P-C4' energy: -30.536 flat angles P-C4'-P energy: -17.736 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: 10, replica: 7 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -183.447559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.447559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.447559 (E_RNA) where: Base-Base interactions energy: -80.082 where: short stacking energy: -47.518 Base-Backbone interact. energy: -1.167 local terms energy: -102.198667 where: bonds (distance) C4'-P energy: -30.302 bonds (distance) P-C4' energy: -33.100 flat angles C4'-P-C4' energy: -25.548 flat angles P-C4'-P energy: -15.507 tors. eta vs tors. theta energy: 2.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -714.687040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.687040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.687040 (E_RNA) where: Base-Base interactions energy: -486.150 where: short stacking energy: -209.767 Base-Backbone interact. energy: -0.153 local terms energy: -228.384090 where: bonds (distance) C4'-P energy: -37.896 bonds (distance) P-C4' energy: -41.128 flat angles C4'-P-C4' energy: -50.666 flat angles P-C4'-P energy: -33.159 tors. eta vs tors. theta energy: -65.536 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: 1 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -684.672517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.672517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.672517 (E_RNA) where: Base-Base interactions energy: -461.373 where: short stacking energy: -212.887 Base-Backbone interact. energy: -0.508 local terms energy: -222.791533 where: bonds (distance) C4'-P energy: -41.488 bonds (distance) P-C4' energy: -40.579 flat angles C4'-P-C4' energy: -43.915 flat angles P-C4'-P energy: -34.330 tors. eta vs tors. theta energy: -62.481 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: 3, replica: 5 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -698.815572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.815572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.815572 (E_RNA) where: Base-Base interactions energy: -487.878 where: short stacking energy: -206.599 Base-Backbone interact. energy: -1.524 local terms energy: -209.413853 where: bonds (distance) C4'-P energy: -40.893 bonds (distance) P-C4' energy: -34.753 flat angles C4'-P-C4' energy: -41.671 flat angles P-C4'-P energy: -28.578 tors. eta vs tors. theta energy: -63.519 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: 210 Temperature: 1.050000 Total energy: -665.245058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.245058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.245058 (E_RNA) where: Base-Base interactions energy: -452.950 where: short stacking energy: -190.812 Base-Backbone interact. energy: 1.425 local terms energy: -213.719836 where: bonds (distance) C4'-P energy: -35.058 bonds (distance) P-C4' energy: -45.282 flat angles C4'-P-C4' energy: -45.414 flat angles P-C4'-P energy: -32.375 tors. eta vs tors. theta energy: -55.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -556.176830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.176830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.176830 (E_RNA) where: Base-Base interactions energy: -362.054 where: short stacking energy: -167.215 Base-Backbone interact. energy: 2.587 local terms energy: -196.709746 where: bonds (distance) C4'-P energy: -39.134 bonds (distance) P-C4' energy: -35.077 flat angles C4'-P-C4' energy: -38.626 flat angles P-C4'-P energy: -28.243 tors. eta vs tors. theta energy: -55.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -543.885700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.885700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.885700 (E_RNA) where: Base-Base interactions energy: -351.409 where: short stacking energy: -137.214 Base-Backbone interact. energy: -1.139 local terms energy: -191.336823 where: bonds (distance) C4'-P energy: -37.945 bonds (distance) P-C4' energy: -41.556 flat angles C4'-P-C4' energy: -38.619 flat angles P-C4'-P energy: -32.472 tors. eta vs tors. theta energy: -40.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -389.019919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.019919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.019919 (E_RNA) where: Base-Base interactions energy: -241.120 where: short stacking energy: -112.306 Base-Backbone interact. energy: 0.244 local terms energy: -148.143757 where: bonds (distance) C4'-P energy: -35.020 bonds (distance) P-C4' energy: -30.447 flat angles C4'-P-C4' energy: -32.200 flat angles P-C4'-P energy: -25.037 tors. eta vs tors. theta energy: -25.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -314.596803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.596803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.596803 (E_RNA) where: Base-Base interactions energy: -161.158 where: short stacking energy: -102.296 Base-Backbone interact. energy: -0.993 local terms energy: -152.445202 where: bonds (distance) C4'-P energy: -40.871 bonds (distance) P-C4' energy: -36.882 flat angles C4'-P-C4' energy: -31.049 flat angles P-C4'-P energy: -21.726 tors. eta vs tors. theta energy: -21.917 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: 9, replica: 8 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -227.488484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.488484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.488484 (E_RNA) where: Base-Base interactions energy: -101.211 where: short stacking energy: -61.542 Base-Backbone interact. energy: -1.427 local terms energy: -124.850141 where: bonds (distance) C4'-P energy: -38.170 bonds (distance) P-C4' energy: -38.854 flat angles C4'-P-C4' energy: -27.117 flat angles P-C4'-P energy: -13.527 tors. eta vs tors. theta energy: -7.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -184.750637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.750637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.750637 (E_RNA) where: Base-Base interactions energy: -56.064 where: short stacking energy: -50.986 Base-Backbone interact. energy: -0.941 local terms energy: -127.745282 where: bonds (distance) C4'-P energy: -35.719 bonds (distance) P-C4' energy: -39.135 flat angles C4'-P-C4' energy: -30.229 flat angles P-C4'-P energy: -17.003 tors. eta vs tors. theta energy: -5.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -725.034957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.034957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.034957 (E_RNA) where: Base-Base interactions energy: -500.964 where: short stacking energy: -208.079 Base-Backbone interact. energy: -0.091 local terms energy: -223.980764 where: bonds (distance) C4'-P energy: -41.378 bonds (distance) P-C4' energy: -35.011 flat angles C4'-P-C4' energy: -49.821 flat angles P-C4'-P energy: -32.169 tors. eta vs tors. theta energy: -65.602 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: 2, replica: 5 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -711.269389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.269389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.269389 (E_RNA) where: Base-Base interactions energy: -480.446 where: short stacking energy: -207.980 Base-Backbone interact. energy: -0.842 local terms energy: -229.981690 where: bonds (distance) C4'-P energy: -39.650 bonds (distance) P-C4' energy: -41.383 flat angles C4'-P-C4' energy: -45.382 flat angles P-C4'-P energy: -38.720 tors. eta vs tors. theta energy: -64.846 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: 3, replica: 1 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -658.617599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.617599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.617599 (E_RNA) where: Base-Base interactions energy: -441.723 where: short stacking energy: -190.466 Base-Backbone interact. energy: -0.690 local terms energy: -216.204346 where: bonds (distance) C4'-P energy: -40.741 bonds (distance) P-C4' energy: -37.695 flat angles C4'-P-C4' energy: -43.364 flat angles P-C4'-P energy: -36.014 tors. eta vs tors. theta energy: -58.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -650.226793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.226793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.226793 (E_RNA) where: Base-Base interactions energy: -457.228 where: short stacking energy: -193.387 Base-Backbone interact. energy: -0.469 local terms energy: -192.530701 where: bonds (distance) C4'-P energy: -30.266 bonds (distance) P-C4' energy: -33.605 flat angles C4'-P-C4' energy: -44.805 flat angles P-C4'-P energy: -28.955 tors. eta vs tors. theta energy: -54.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -594.105544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.105544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.105544 (E_RNA) where: Base-Base interactions energy: -384.892 where: short stacking energy: -178.196 Base-Backbone interact. energy: 1.516 local terms energy: -210.730031 where: bonds (distance) C4'-P energy: -38.145 bonds (distance) P-C4' energy: -38.054 flat angles C4'-P-C4' energy: -49.781 flat angles P-C4'-P energy: -24.376 tors. eta vs tors. theta energy: -60.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -535.355336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.355336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.355336 (E_RNA) where: Base-Base interactions energy: -358.111 where: short stacking energy: -155.714 Base-Backbone interact. energy: -0.444 local terms energy: -176.800531 where: bonds (distance) C4'-P energy: -28.134 bonds (distance) P-C4' energy: -41.376 flat angles C4'-P-C4' energy: -40.236 flat angles P-C4'-P energy: -27.244 tors. eta vs tors. theta energy: -39.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -357.299487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.299487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.299487 (E_RNA) where: Base-Base interactions energy: -216.394 where: short stacking energy: -113.752 Base-Backbone interact. energy: 0.076 local terms energy: -140.981788 where: bonds (distance) C4'-P energy: -32.843 bonds (distance) P-C4' energy: -27.004 flat angles C4'-P-C4' energy: -34.177 flat angles P-C4'-P energy: -25.689 tors. eta vs tors. theta energy: -21.270 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: 8, replica: 2 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -269.495912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.495912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.495912 (E_RNA) where: Base-Base interactions energy: -139.936 where: short stacking energy: -76.664 Base-Backbone interact. energy: -0.061 local terms energy: -129.498699 where: bonds (distance) C4'-P energy: -41.171 bonds (distance) P-C4' energy: -22.408 flat angles C4'-P-C4' energy: -36.897 flat angles P-C4'-P energy: -26.005 tors. eta vs tors. theta energy: -3.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -209.723213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.723213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.723213 (E_RNA) where: Base-Base interactions energy: -102.065 where: short stacking energy: -89.978 Base-Backbone interact. energy: -0.875 local terms energy: -106.783664 where: bonds (distance) C4'-P energy: -21.762 bonds (distance) P-C4' energy: -29.202 flat angles C4'-P-C4' energy: -21.633 flat angles P-C4'-P energy: -19.431 tors. eta vs tors. theta energy: -14.756 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: 7 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -195.772921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.772921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.772921 (E_RNA) where: Base-Base interactions energy: -75.608 where: short stacking energy: -59.168 Base-Backbone interact. energy: 0.831 local terms energy: -120.995331 where: bonds (distance) C4'-P energy: -39.288 bonds (distance) P-C4' energy: -31.616 flat angles C4'-P-C4' energy: -35.518 flat angles P-C4'-P energy: -16.696 tors. eta vs tors. theta energy: 2.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -732.292145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.292145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.292145 (E_RNA) where: Base-Base interactions energy: -500.374 where: short stacking energy: -219.327 Base-Backbone interact. energy: -1.125 local terms energy: -230.793109 where: bonds (distance) C4'-P energy: -39.708 bonds (distance) P-C4' energy: -44.819 flat angles C4'-P-C4' energy: -42.813 flat angles P-C4'-P energy: -33.924 tors. eta vs tors. theta energy: -69.530 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: 9 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -693.366168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.366168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.366168 (E_RNA) where: Base-Base interactions energy: -482.920 where: short stacking energy: -187.873 Base-Backbone interact. energy: -0.121 local terms energy: -210.325906 where: bonds (distance) C4'-P energy: -42.194 bonds (distance) P-C4' energy: -38.432 flat angles C4'-P-C4' energy: -41.192 flat angles P-C4'-P energy: -24.024 tors. eta vs tors. theta energy: -64.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -678.985731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.985731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.985731 (E_RNA) where: Base-Base interactions energy: -457.433 where: short stacking energy: -210.632 Base-Backbone interact. energy: -0.019 local terms energy: -221.533523 where: bonds (distance) C4'-P energy: -36.317 bonds (distance) P-C4' energy: -39.850 flat angles C4'-P-C4' energy: -48.348 flat angles P-C4'-P energy: -34.275 tors. eta vs tors. theta energy: -62.744 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: 3 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -659.642065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.642065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.642065 (E_RNA) where: Base-Base interactions energy: -447.555 where: short stacking energy: -197.270 Base-Backbone interact. energy: -0.390 local terms energy: -211.696681 where: bonds (distance) C4'-P energy: -36.654 bonds (distance) P-C4' energy: -35.698 flat angles C4'-P-C4' energy: -45.304 flat angles P-C4'-P energy: -30.108 tors. eta vs tors. theta energy: -63.933 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: 4 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -577.040918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.040918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.040918 (E_RNA) where: Base-Base interactions energy: -371.694 where: short stacking energy: -164.742 Base-Backbone interact. energy: 0.470 local terms energy: -205.817392 where: bonds (distance) C4'-P energy: -36.566 bonds (distance) P-C4' energy: -36.535 flat angles C4'-P-C4' energy: -42.992 flat angles P-C4'-P energy: -32.393 tors. eta vs tors. theta energy: -57.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -548.807186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.807186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.807186 (E_RNA) where: Base-Base interactions energy: -359.408 where: short stacking energy: -159.678 Base-Backbone interact. energy: -0.955 local terms energy: -188.443622 where: bonds (distance) C4'-P energy: -46.673 bonds (distance) P-C4' energy: -37.655 flat angles C4'-P-C4' energy: -41.268 flat angles P-C4'-P energy: -17.515 tors. eta vs tors. theta energy: -45.332 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: 10 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -379.689424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.689424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.689424 (E_RNA) where: Base-Base interactions energy: -234.744 where: short stacking energy: -115.357 Base-Backbone interact. energy: 1.492 local terms energy: -146.436800 where: bonds (distance) C4'-P energy: -31.670 bonds (distance) P-C4' energy: -38.443 flat angles C4'-P-C4' energy: -29.799 flat angles P-C4'-P energy: -25.005 tors. eta vs tors. theta energy: -21.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -300.701682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.701682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.701682 (E_RNA) where: Base-Base interactions energy: -162.843 where: short stacking energy: -98.286 Base-Backbone interact. energy: 1.845 local terms energy: -139.702794 where: bonds (distance) C4'-P energy: -33.749 bonds (distance) P-C4' energy: -28.044 flat angles C4'-P-C4' energy: -36.846 flat angles P-C4'-P energy: -30.776 tors. eta vs tors. theta energy: -10.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -210.952128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.952128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.952128 (E_RNA) where: Base-Base interactions energy: -87.881 where: short stacking energy: -62.529 Base-Backbone interact. energy: -0.854 local terms energy: -122.217379 where: bonds (distance) C4'-P energy: -42.914 bonds (distance) P-C4' energy: -32.843 flat angles C4'-P-C4' energy: -24.385 flat angles P-C4'-P energy: -17.787 tors. eta vs tors. theta energy: -4.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -191.996475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.996475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.996475 (E_RNA) where: Base-Base interactions energy: -81.179 where: short stacking energy: -75.560 Base-Backbone interact. energy: -0.438 local terms energy: -110.379443 where: bonds (distance) C4'-P energy: -27.173 bonds (distance) P-C4' energy: -25.754 flat angles C4'-P-C4' energy: -31.743 flat angles P-C4'-P energy: -17.928 tors. eta vs tors. theta energy: -7.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -727.473207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.473207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.473207 (E_RNA) where: Base-Base interactions energy: -509.625 where: short stacking energy: -221.757 Base-Backbone interact. energy: -0.124 local terms energy: -217.724554 where: bonds (distance) C4'-P energy: -35.632 bonds (distance) P-C4' energy: -38.647 flat angles C4'-P-C4' energy: -45.251 flat angles P-C4'-P energy: -33.287 tors. eta vs tors. theta energy: -64.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -704.722385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.722385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.722385 (E_RNA) where: Base-Base interactions energy: -479.396 where: short stacking energy: -191.915 Base-Backbone interact. energy: -0.355 local terms energy: -224.971801 where: bonds (distance) C4'-P energy: -46.874 bonds (distance) P-C4' energy: -42.439 flat angles C4'-P-C4' energy: -44.761 flat angles P-C4'-P energy: -29.811 tors. eta vs tors. theta energy: -61.087 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: 1 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -686.448535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.448535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.448535 (E_RNA) where: Base-Base interactions energy: -465.758 where: short stacking energy: -205.948 Base-Backbone interact. energy: -0.656 local terms energy: -220.034847 where: bonds (distance) C4'-P energy: -35.587 bonds (distance) P-C4' energy: -38.809 flat angles C4'-P-C4' energy: -43.977 flat angles P-C4'-P energy: -36.210 tors. eta vs tors. theta energy: -65.452 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: 3 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -640.258026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.258026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.258026 (E_RNA) where: Base-Base interactions energy: -441.512 where: short stacking energy: -187.546 Base-Backbone interact. energy: -0.405 local terms energy: -198.340989 where: bonds (distance) C4'-P energy: -40.192 bonds (distance) P-C4' energy: -30.475 flat angles C4'-P-C4' energy: -49.078 flat angles P-C4'-P energy: -18.805 tors. eta vs tors. theta energy: -59.791 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: 5, replica: 4 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -585.623461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.623461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.623461 (E_RNA) where: Base-Base interactions energy: -386.523 where: short stacking energy: -184.280 Base-Backbone interact. energy: -0.351 local terms energy: -198.749794 where: bonds (distance) C4'-P energy: -36.265 bonds (distance) P-C4' energy: -41.760 flat angles C4'-P-C4' energy: -39.816 flat angles P-C4'-P energy: -25.495 tors. eta vs tors. theta energy: -55.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -578.986866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.986866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.986866 (E_RNA) where: Base-Base interactions energy: -378.414 where: short stacking energy: -168.550 Base-Backbone interact. energy: -0.472 local terms energy: -200.101382 where: bonds (distance) C4'-P energy: -35.205 bonds (distance) P-C4' energy: -42.090 flat angles C4'-P-C4' energy: -41.980 flat angles P-C4'-P energy: -31.214 tors. eta vs tors. theta energy: -49.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -393.394805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.394805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.394805 (E_RNA) where: Base-Base interactions energy: -243.972 where: short stacking energy: -110.316 Base-Backbone interact. energy: 0.406 local terms energy: -149.828553 where: bonds (distance) C4'-P energy: -41.388 bonds (distance) P-C4' energy: -36.732 flat angles C4'-P-C4' energy: -29.741 flat angles P-C4'-P energy: -17.342 tors. eta vs tors. theta energy: -24.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -252.340456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.340456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.340456 (E_RNA) where: Base-Base interactions energy: -119.057 where: short stacking energy: -85.770 Base-Backbone interact. energy: -1.032 local terms energy: -132.251945 where: bonds (distance) C4'-P energy: -29.467 bonds (distance) P-C4' energy: -44.525 flat angles C4'-P-C4' energy: -27.846 flat angles P-C4'-P energy: -14.447 tors. eta vs tors. theta energy: -15.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -208.976972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.976972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.976972 (E_RNA) where: Base-Base interactions energy: -72.128 where: short stacking energy: -56.966 Base-Backbone interact. energy: -0.805 local terms energy: -136.043903 where: bonds (distance) C4'-P energy: -33.602 bonds (distance) P-C4' energy: -33.638 flat angles C4'-P-C4' energy: -40.239 flat angles P-C4'-P energy: -23.391 tors. eta vs tors. theta energy: -5.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -167.412058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.412058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.412058 (E_RNA) where: Base-Base interactions energy: -53.816 where: short stacking energy: -48.356 Base-Backbone interact. energy: 0.285 local terms energy: -113.880416 where: bonds (distance) C4'-P energy: -33.762 bonds (distance) P-C4' energy: -40.957 flat angles C4'-P-C4' energy: -22.046 flat angles P-C4'-P energy: -23.487 tors. eta vs tors. theta energy: 6.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -714.285177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.285177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.285177 (E_RNA) where: Base-Base interactions energy: -483.046 where: short stacking energy: -209.261 Base-Backbone interact. energy: -0.256 local terms energy: -230.982739 where: bonds (distance) C4'-P energy: -42.466 bonds (distance) P-C4' energy: -47.114 flat angles C4'-P-C4' energy: -42.527 flat angles P-C4'-P energy: -30.326 tors. eta vs tors. theta energy: -68.550 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: 214 Temperature: 0.950000 Total energy: -717.506552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.506552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.506552 (E_RNA) where: Base-Base interactions energy: -500.048 where: short stacking energy: -210.843 Base-Backbone interact. energy: -1.073 local terms energy: -216.385745 where: bonds (distance) C4'-P energy: -45.418 bonds (distance) P-C4' energy: -33.550 flat angles C4'-P-C4' energy: -40.877 flat angles P-C4'-P energy: -31.684 tors. eta vs tors. theta energy: -64.857 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: 214 Temperature: 1.000000 Total energy: -665.002115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.002115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.002115 (E_RNA) where: Base-Base interactions energy: -450.327 where: short stacking energy: -195.893 Base-Backbone interact. energy: -0.973 local terms energy: -213.702327 where: bonds (distance) C4'-P energy: -43.812 bonds (distance) P-C4' energy: -39.779 flat angles C4'-P-C4' energy: -40.497 flat angles P-C4'-P energy: -25.416 tors. eta vs tors. theta energy: -64.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -669.492098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.492098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.492098 (E_RNA) where: Base-Base interactions energy: -450.699 where: short stacking energy: -184.216 Base-Backbone interact. energy: 0.193 local terms energy: -218.986175 where: bonds (distance) C4'-P energy: -44.586 bonds (distance) P-C4' energy: -43.934 flat angles C4'-P-C4' energy: -43.077 flat angles P-C4'-P energy: -29.179 tors. eta vs tors. theta energy: -58.210 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: 5, replica: 4 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -586.459992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.459992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.459992 (E_RNA) where: Base-Base interactions energy: -382.451 where: short stacking energy: -180.525 Base-Backbone interact. energy: -0.627 local terms energy: -203.381515 where: bonds (distance) C4'-P energy: -38.796 bonds (distance) P-C4' energy: -38.584 flat angles C4'-P-C4' energy: -41.942 flat angles P-C4'-P energy: -26.528 tors. eta vs tors. theta energy: -57.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -578.711016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.711016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.711016 (E_RNA) where: Base-Base interactions energy: -378.205 where: short stacking energy: -172.583 Base-Backbone interact. energy: 1.499 local terms energy: -202.004831 where: bonds (distance) C4'-P energy: -39.630 bonds (distance) P-C4' energy: -33.704 flat angles C4'-P-C4' energy: -40.163 flat angles P-C4'-P energy: -34.086 tors. eta vs tors. theta energy: -54.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -382.684484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.684484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.684484 (E_RNA) where: Base-Base interactions energy: -225.520 where: short stacking energy: -113.377 Base-Backbone interact. energy: 1.155 local terms energy: -158.319571 where: bonds (distance) C4'-P energy: -44.601 bonds (distance) P-C4' energy: -30.452 flat angles C4'-P-C4' energy: -34.358 flat angles P-C4'-P energy: -25.913 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: 8, replica: 2 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -253.956173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.956173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.956173 (E_RNA) where: Base-Base interactions energy: -112.539 where: short stacking energy: -69.897 Base-Backbone interact. energy: -0.620 local terms energy: -140.796964 where: bonds (distance) C4'-P energy: -29.686 bonds (distance) P-C4' energy: -39.917 flat angles C4'-P-C4' energy: -42.104 flat angles P-C4'-P energy: -19.147 tors. eta vs tors. theta energy: -9.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -186.185976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.185976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.185976 (E_RNA) where: Base-Base interactions energy: -68.308 where: short stacking energy: -65.115 Base-Backbone interact. energy: -0.612 local terms energy: -117.266120 where: bonds (distance) C4'-P energy: -30.720 bonds (distance) P-C4' energy: -34.420 flat angles C4'-P-C4' energy: -28.901 flat angles P-C4'-P energy: -25.098 tors. eta vs tors. theta energy: 1.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -203.435715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.435715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.435715 (E_RNA) where: Base-Base interactions energy: -59.633 where: short stacking energy: -57.570 Base-Backbone interact. energy: -0.553 local terms energy: -143.249046 where: bonds (distance) C4'-P energy: -39.148 bonds (distance) P-C4' energy: -34.272 flat angles C4'-P-C4' energy: -36.262 flat angles P-C4'-P energy: -25.618 tors. eta vs tors. theta energy: -7.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -712.565444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.565444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.565444 (E_RNA) where: Base-Base interactions energy: -481.808 where: short stacking energy: -202.007 Base-Backbone interact. energy: -0.005 local terms energy: -230.752112 where: bonds (distance) C4'-P energy: -41.898 bonds (distance) P-C4' energy: -45.513 flat angles C4'-P-C4' energy: -45.418 flat angles P-C4'-P energy: -30.380 tors. eta vs tors. theta energy: -67.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -726.760818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.760818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.760818 (E_RNA) where: Base-Base interactions energy: -497.087 where: short stacking energy: -205.316 Base-Backbone interact. energy: -1.107 local terms energy: -228.566485 where: bonds (distance) C4'-P energy: -38.728 bonds (distance) P-C4' energy: -41.735 flat angles C4'-P-C4' energy: -45.968 flat angles P-C4'-P energy: -35.815 tors. eta vs tors. theta energy: -66.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -676.645621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.645621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.645621 (E_RNA) where: Base-Base interactions energy: -449.482 where: short stacking energy: -190.885 Base-Backbone interact. energy: -0.488 local terms energy: -226.675760 where: bonds (distance) C4'-P energy: -39.303 bonds (distance) P-C4' energy: -44.748 flat angles C4'-P-C4' energy: -47.006 flat angles P-C4'-P energy: -31.836 tors. eta vs tors. theta energy: -63.783 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: 3 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -650.313236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.313236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.313236 (E_RNA) where: Base-Base interactions energy: -443.254 where: short stacking energy: -187.298 Base-Backbone interact. energy: -0.280 local terms energy: -206.779050 where: bonds (distance) C4'-P energy: -29.212 bonds (distance) P-C4' energy: -41.451 flat angles C4'-P-C4' energy: -44.741 flat angles P-C4'-P energy: -28.236 tors. eta vs tors. theta energy: -63.138 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: 215 Temperature: 1.100000 Total energy: -601.404079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.404079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.404079 (E_RNA) where: Base-Base interactions energy: -404.615 where: short stacking energy: -194.191 Base-Backbone interact. energy: -0.982 local terms energy: -195.807149 where: bonds (distance) C4'-P energy: -30.538 bonds (distance) P-C4' energy: -34.189 flat angles C4'-P-C4' energy: -43.699 flat angles P-C4'-P energy: -29.643 tors. eta vs tors. theta energy: -57.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -570.321454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.321454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.321454 (E_RNA) where: Base-Base interactions energy: -376.734 where: short stacking energy: -172.648 Base-Backbone interact. energy: -0.123 local terms energy: -193.464793 where: bonds (distance) C4'-P energy: -32.580 bonds (distance) P-C4' energy: -47.640 flat angles C4'-P-C4' energy: -39.480 flat angles P-C4'-P energy: -26.748 tors. eta vs tors. theta energy: -47.016 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: 215 Temperature: 1.200000 Total energy: -377.505947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.505947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.505947 (E_RNA) where: Base-Base interactions energy: -248.839 where: short stacking energy: -122.823 Base-Backbone interact. energy: -1.397 local terms energy: -127.269865 where: bonds (distance) C4'-P energy: -24.669 bonds (distance) P-C4' energy: -32.199 flat angles C4'-P-C4' energy: -26.762 flat angles P-C4'-P energy: -22.050 tors. eta vs tors. theta energy: -21.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -270.270490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.270490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.270490 (E_RNA) where: Base-Base interactions energy: -129.510 where: short stacking energy: -83.798 Base-Backbone interact. energy: -0.405 local terms energy: -140.355079 where: bonds (distance) C4'-P energy: -32.050 bonds (distance) P-C4' energy: -39.750 flat angles C4'-P-C4' energy: -39.800 flat angles P-C4'-P energy: -23.283 tors. eta vs tors. theta energy: -5.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -206.081350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.081350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.081350 (E_RNA) where: Base-Base interactions energy: -64.738 where: short stacking energy: -59.634 Base-Backbone interact. energy: -0.750 local terms energy: -140.593366 where: bonds (distance) C4'-P energy: -37.133 bonds (distance) P-C4' energy: -35.390 flat angles C4'-P-C4' energy: -35.035 flat angles P-C4'-P energy: -28.051 tors. eta vs tors. theta energy: -4.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -176.774041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.774041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.774041 (E_RNA) where: Base-Base interactions energy: -56.205 where: short stacking energy: -50.161 Base-Backbone interact. energy: 1.021 local terms energy: -121.589524 where: bonds (distance) C4'-P energy: -31.329 bonds (distance) P-C4' energy: -39.960 flat angles C4'-P-C4' energy: -37.237 flat angles P-C4'-P energy: -16.141 tors. eta vs tors. theta energy: 3.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -732.882361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.882361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.882361 (E_RNA) where: Base-Base interactions energy: -502.583 where: short stacking energy: -208.411 Base-Backbone interact. energy: -0.895 local terms energy: -229.404778 where: bonds (distance) C4'-P energy: -41.194 bonds (distance) P-C4' energy: -39.466 flat angles C4'-P-C4' energy: -47.045 flat angles P-C4'-P energy: -35.050 tors. eta vs tors. theta energy: -66.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -726.037651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.037651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.037651 (E_RNA) where: Base-Base interactions energy: -499.726 where: short stacking energy: -204.257 Base-Backbone interact. energy: -0.104 local terms energy: -226.207337 where: bonds (distance) C4'-P energy: -41.141 bonds (distance) P-C4' energy: -40.146 flat angles C4'-P-C4' energy: -46.153 flat angles P-C4'-P energy: -34.882 tors. eta vs tors. theta energy: -63.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -652.098805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.098805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.098805 (E_RNA) where: Base-Base interactions energy: -447.322 where: short stacking energy: -181.168 Base-Backbone interact. energy: -0.674 local terms energy: -204.103322 where: bonds (distance) C4'-P energy: -40.921 bonds (distance) P-C4' energy: -37.034 flat angles C4'-P-C4' energy: -44.753 flat angles P-C4'-P energy: -27.176 tors. eta vs tors. theta energy: -54.219 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: 1 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -665.072318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.072318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.072318 (E_RNA) where: Base-Base interactions energy: -443.272 where: short stacking energy: -192.633 Base-Backbone interact. energy: -0.150 local terms energy: -221.650472 where: bonds (distance) C4'-P energy: -40.673 bonds (distance) P-C4' energy: -43.256 flat angles C4'-P-C4' energy: -44.393 flat angles P-C4'-P energy: -32.547 tors. eta vs tors. theta energy: -60.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -579.120576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.120576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.120576 (E_RNA) where: Base-Base interactions energy: -372.557 where: short stacking energy: -165.626 Base-Backbone interact. energy: -0.125 local terms energy: -206.438664 where: bonds (distance) C4'-P energy: -35.509 bonds (distance) P-C4' energy: -39.611 flat angles C4'-P-C4' energy: -44.262 flat angles P-C4'-P energy: -29.762 tors. eta vs tors. theta energy: -57.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -546.068630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.068630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.068630 (E_RNA) where: Base-Base interactions energy: -339.334 where: short stacking energy: -148.779 Base-Backbone interact. energy: -0.465 local terms energy: -206.269593 where: bonds (distance) C4'-P energy: -44.260 bonds (distance) P-C4' energy: -43.707 flat angles C4'-P-C4' energy: -43.715 flat angles P-C4'-P energy: -30.258 tors. eta vs tors. theta energy: -44.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -395.693105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.693105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.693105 (E_RNA) where: Base-Base interactions energy: -235.385 where: short stacking energy: -110.735 Base-Backbone interact. energy: -0.764 local terms energy: -159.544625 where: bonds (distance) C4'-P energy: -36.751 bonds (distance) P-C4' energy: -38.340 flat angles C4'-P-C4' energy: -40.588 flat angles P-C4'-P energy: -24.428 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: 2 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -261.735890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.735890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.735890 (E_RNA) where: Base-Base interactions energy: -118.803 where: short stacking energy: -76.838 Base-Backbone interact. energy: -0.943 local terms energy: -141.989884 where: bonds (distance) C4'-P energy: -33.936 bonds (distance) P-C4' energy: -46.691 flat angles C4'-P-C4' energy: -29.728 flat angles P-C4'-P energy: -25.715 tors. eta vs tors. theta energy: -5.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -190.598304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.598304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.598304 (E_RNA) where: Base-Base interactions energy: -64.858 where: short stacking energy: -61.836 Base-Backbone interact. energy: 0.501 local terms energy: -126.241215 where: bonds (distance) C4'-P energy: -40.586 bonds (distance) P-C4' energy: -31.527 flat angles C4'-P-C4' energy: -22.032 flat angles P-C4'-P energy: -26.636 tors. eta vs tors. theta energy: -5.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -182.110034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.110034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.110034 (E_RNA) where: Base-Base interactions energy: -62.466 where: short stacking energy: -55.057 Base-Backbone interact. energy: -0.337 local terms energy: -119.306490 where: bonds (distance) C4'-P energy: -28.614 bonds (distance) P-C4' energy: -46.103 flat angles C4'-P-C4' energy: -23.470 flat angles P-C4'-P energy: -14.781 tors. eta vs tors. theta energy: -6.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -745.428876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.428876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.428876 (E_RNA) where: Base-Base interactions energy: -511.532 where: short stacking energy: -211.207 Base-Backbone interact. energy: -0.084 local terms energy: -233.812739 where: bonds (distance) C4'-P energy: -41.772 bonds (distance) P-C4' energy: -35.751 flat angles C4'-P-C4' energy: -50.668 flat angles P-C4'-P energy: -36.578 tors. eta vs tors. theta energy: -69.044 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: 217 Temperature: 0.950000 Total energy: -712.303611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.303611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.303611 (E_RNA) where: Base-Base interactions energy: -480.517 where: short stacking energy: -204.546 Base-Backbone interact. energy: -0.280 local terms energy: -231.506976 where: bonds (distance) C4'-P energy: -36.984 bonds (distance) P-C4' energy: -44.660 flat angles C4'-P-C4' energy: -48.795 flat angles P-C4'-P energy: -33.505 tors. eta vs tors. theta energy: -67.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -653.946160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.946160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.946160 (E_RNA) where: Base-Base interactions energy: -453.732 where: short stacking energy: -187.242 Base-Backbone interact. energy: -0.510 local terms energy: -199.704422 where: bonds (distance) C4'-P energy: -31.605 bonds (distance) P-C4' energy: -39.676 flat angles C4'-P-C4' energy: -47.209 flat angles P-C4'-P energy: -24.610 tors. eta vs tors. theta energy: -56.605 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: 1 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -636.875213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.875213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.875213 (E_RNA) where: Base-Base interactions energy: -424.668 where: short stacking energy: -194.064 Base-Backbone interact. energy: -0.148 local terms energy: -212.059515 where: bonds (distance) C4'-P energy: -39.239 bonds (distance) P-C4' energy: -46.784 flat angles C4'-P-C4' energy: -43.368 flat angles P-C4'-P energy: -28.331 tors. eta vs tors. theta energy: -54.337 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: 4 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -580.976348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.976348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.976348 (E_RNA) where: Base-Base interactions energy: -401.417 where: short stacking energy: -191.556 Base-Backbone interact. energy: -0.985 local terms energy: -178.573571 where: bonds (distance) C4'-P energy: -27.732 bonds (distance) P-C4' energy: -27.300 flat angles C4'-P-C4' energy: -45.455 flat angles P-C4'-P energy: -22.444 tors. eta vs tors. theta energy: -55.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -567.234587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.234587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.234587 (E_RNA) where: Base-Base interactions energy: -381.679 where: short stacking energy: -163.353 Base-Backbone interact. energy: -0.444 local terms energy: -185.112199 where: bonds (distance) C4'-P energy: -37.879 bonds (distance) P-C4' energy: -28.765 flat angles C4'-P-C4' energy: -41.412 flat angles P-C4'-P energy: -34.178 tors. eta vs tors. theta energy: -42.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -408.198058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.198058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.198058 (E_RNA) where: Base-Base interactions energy: -260.244 where: short stacking energy: -122.179 Base-Backbone interact. energy: 2.304 local terms energy: -150.258191 where: bonds (distance) C4'-P energy: -26.719 bonds (distance) P-C4' energy: -38.485 flat angles C4'-P-C4' energy: -34.432 flat angles P-C4'-P energy: -25.929 tors. eta vs tors. theta energy: -24.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -259.607557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.607557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.607557 (E_RNA) where: Base-Base interactions energy: -125.758 where: short stacking energy: -80.519 Base-Backbone interact. energy: -0.470 local terms energy: -133.378989 where: bonds (distance) C4'-P energy: -36.557 bonds (distance) P-C4' energy: -41.774 flat angles C4'-P-C4' energy: -32.204 flat angles P-C4'-P energy: -15.448 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: 8 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -187.064415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.064415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.064415 (E_RNA) where: Base-Base interactions energy: -61.824 where: short stacking energy: -58.048 Base-Backbone interact. energy: -0.288 local terms energy: -124.952472 where: bonds (distance) C4'-P energy: -34.866 bonds (distance) P-C4' energy: -32.979 flat angles C4'-P-C4' energy: -34.781 flat angles P-C4'-P energy: -23.323 tors. eta vs tors. theta energy: 0.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -186.783929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.783929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.783929 (E_RNA) where: Base-Base interactions energy: -53.866 where: short stacking energy: -52.859 Base-Backbone interact. energy: -0.672 local terms energy: -132.245280 where: bonds (distance) C4'-P energy: -39.808 bonds (distance) P-C4' energy: -36.127 flat angles C4'-P-C4' energy: -31.387 flat angles P-C4'-P energy: -18.973 tors. eta vs tors. theta energy: -5.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -733.822105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.822105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.822105 (E_RNA) where: Base-Base interactions energy: -506.511 where: short stacking energy: -213.996 Base-Backbone interact. energy: 2.030 local terms energy: -229.341354 where: bonds (distance) C4'-P energy: -36.179 bonds (distance) P-C4' energy: -49.153 flat angles C4'-P-C4' energy: -40.691 flat angles P-C4'-P energy: -37.619 tors. eta vs tors. theta energy: -65.699 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: 218 Temperature: 0.950000 Total energy: -700.682175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.682175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.682175 (E_RNA) where: Base-Base interactions energy: -476.145 where: short stacking energy: -204.190 Base-Backbone interact. energy: -0.059 local terms energy: -224.478345 where: bonds (distance) C4'-P energy: -35.421 bonds (distance) P-C4' energy: -45.245 flat angles C4'-P-C4' energy: -49.438 flat angles P-C4'-P energy: -28.512 tors. eta vs tors. theta energy: -65.861 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: 3 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -666.737425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.737425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.737425 (E_RNA) where: Base-Base interactions energy: -459.780 where: short stacking energy: -175.431 Base-Backbone interact. energy: -0.482 local terms energy: -206.475556 where: bonds (distance) C4'-P energy: -42.581 bonds (distance) P-C4' energy: -38.828 flat angles C4'-P-C4' energy: -45.501 flat angles P-C4'-P energy: -26.091 tors. eta vs tors. theta energy: -53.475 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: 1 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -652.516816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.516816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.516816 (E_RNA) where: Base-Base interactions energy: -452.626 where: short stacking energy: -184.527 Base-Backbone interact. energy: -0.564 local terms energy: -199.326730 where: bonds (distance) C4'-P energy: -43.004 bonds (distance) P-C4' energy: -40.332 flat angles C4'-P-C4' energy: -35.549 flat angles P-C4'-P energy: -29.811 tors. eta vs tors. theta energy: -50.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -590.165407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.165407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.165407 (E_RNA) where: Base-Base interactions energy: -394.578 where: short stacking energy: -179.829 Base-Backbone interact. energy: -0.222 local terms energy: -195.365087 where: bonds (distance) C4'-P energy: -35.081 bonds (distance) P-C4' energy: -38.023 flat angles C4'-P-C4' energy: -41.694 flat angles P-C4'-P energy: -30.142 tors. eta vs tors. theta energy: -50.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -523.839057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.839057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.839057 (E_RNA) where: Base-Base interactions energy: -344.603 where: short stacking energy: -166.931 Base-Backbone interact. energy: -0.831 local terms energy: -178.405184 where: bonds (distance) C4'-P energy: -33.483 bonds (distance) P-C4' energy: -38.190 flat angles C4'-P-C4' energy: -41.998 flat angles P-C4'-P energy: -23.922 tors. eta vs tors. theta energy: -40.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -403.364810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.364810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.364810 (E_RNA) where: Base-Base interactions energy: -247.651 where: short stacking energy: -122.932 Base-Backbone interact. energy: -0.564 local terms energy: -155.149912 where: bonds (distance) C4'-P energy: -35.996 bonds (distance) P-C4' energy: -32.932 flat angles C4'-P-C4' energy: -36.834 flat angles P-C4'-P energy: -20.817 tors. eta vs tors. theta energy: -28.571 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: 2 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -261.896406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.896406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.896406 (E_RNA) where: Base-Base interactions energy: -116.503 where: short stacking energy: -71.708 Base-Backbone interact. energy: 2.408 local terms energy: -147.800947 where: bonds (distance) C4'-P energy: -46.357 bonds (distance) P-C4' energy: -43.646 flat angles C4'-P-C4' energy: -35.031 flat angles P-C4'-P energy: -18.567 tors. eta vs tors. theta energy: -4.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -203.728487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.728487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.728487 (E_RNA) where: Base-Base interactions energy: -77.672 where: short stacking energy: -58.874 Base-Backbone interact. energy: -1.082 local terms energy: -124.974481 where: bonds (distance) C4'-P energy: -21.593 bonds (distance) P-C4' energy: -40.549 flat angles C4'-P-C4' energy: -33.532 flat angles P-C4'-P energy: -23.887 tors. eta vs tors. theta energy: -5.412 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: 10, replica: 8 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -185.289525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.289525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.289525 (E_RNA) where: Base-Base interactions energy: -76.339 where: short stacking energy: -67.645 Base-Backbone interact. energy: -0.843 local terms energy: -108.107099 where: bonds (distance) C4'-P energy: -32.318 bonds (distance) P-C4' energy: -40.556 flat angles C4'-P-C4' energy: -17.399 flat angles P-C4'-P energy: -21.244 tors. eta vs tors. theta energy: 3.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -743.607763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.607763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.607763 (E_RNA) where: Base-Base interactions energy: -509.898 where: short stacking energy: -226.119 Base-Backbone interact. energy: -1.035 local terms energy: -232.674726 where: bonds (distance) C4'-P energy: -44.120 bonds (distance) P-C4' energy: -40.452 flat angles C4'-P-C4' energy: -48.369 flat angles P-C4'-P energy: -32.152 tors. eta vs tors. theta energy: -67.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -688.672655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.672655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.672655 (E_RNA) where: Base-Base interactions energy: -466.294 where: short stacking energy: -187.910 Base-Backbone interact. energy: 0.292 local terms energy: -222.671387 where: bonds (distance) C4'-P energy: -38.875 bonds (distance) P-C4' energy: -46.426 flat angles C4'-P-C4' energy: -47.259 flat angles P-C4'-P energy: -27.168 tors. eta vs tors. theta energy: -62.944 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: 9 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -701.028867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.028867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.028867 (E_RNA) where: Base-Base interactions energy: -479.929 where: short stacking energy: -200.991 Base-Backbone interact. energy: -0.346 local terms energy: -220.754330 where: bonds (distance) C4'-P energy: -43.259 bonds (distance) P-C4' energy: -37.593 flat angles C4'-P-C4' energy: -44.336 flat angles P-C4'-P energy: -29.771 tors. eta vs tors. theta energy: -65.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -651.876426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.876426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.876426 (E_RNA) where: Base-Base interactions energy: -439.828 where: short stacking energy: -199.129 Base-Backbone interact. energy: -0.401 local terms energy: -211.647531 where: bonds (distance) C4'-P energy: -31.937 bonds (distance) P-C4' energy: -38.917 flat angles C4'-P-C4' energy: -47.110 flat angles P-C4'-P energy: -31.914 tors. eta vs tors. theta energy: -61.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -584.950673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.950673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.950673 (E_RNA) where: Base-Base interactions energy: -385.371 where: short stacking energy: -160.372 Base-Backbone interact. energy: -0.664 local terms energy: -198.915810 where: bonds (distance) C4'-P energy: -43.504 bonds (distance) P-C4' energy: -33.032 flat angles C4'-P-C4' energy: -41.504 flat angles P-C4'-P energy: -32.592 tors. eta vs tors. theta energy: -48.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -548.592500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.592500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.592500 (E_RNA) where: Base-Base interactions energy: -373.848 where: short stacking energy: -167.713 Base-Backbone interact. energy: 1.085 local terms energy: -175.829335 where: bonds (distance) C4'-P energy: -32.886 bonds (distance) P-C4' energy: -35.137 flat angles C4'-P-C4' energy: -44.785 flat angles P-C4'-P energy: -16.211 tors. eta vs tors. theta energy: -46.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -381.523037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.523037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.523037 (E_RNA) where: Base-Base interactions energy: -227.279 where: short stacking energy: -116.886 Base-Backbone interact. energy: 2.878 local terms energy: -157.121476 where: bonds (distance) C4'-P energy: -42.751 bonds (distance) P-C4' energy: -30.911 flat angles C4'-P-C4' energy: -38.860 flat angles P-C4'-P energy: -20.582 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: 8, replica: 7 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -205.187266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.187266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.187266 (E_RNA) where: Base-Base interactions energy: -74.659 where: short stacking energy: -50.983 Base-Backbone interact. energy: -1.038 local terms energy: -129.490605 where: bonds (distance) C4'-P energy: -39.661 bonds (distance) P-C4' energy: -36.435 flat angles C4'-P-C4' energy: -33.390 flat angles P-C4'-P energy: -34.525 tors. eta vs tors. theta energy: 14.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -240.820660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.820660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.820660 (E_RNA) where: Base-Base interactions energy: -111.583 where: short stacking energy: -60.333 Base-Backbone interact. energy: -0.734 local terms energy: -128.503859 where: bonds (distance) C4'-P energy: -31.718 bonds (distance) P-C4' energy: -30.882 flat angles C4'-P-C4' energy: -35.066 flat angles P-C4'-P energy: -28.261 tors. eta vs tors. theta energy: -2.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -177.194803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.194803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.194803 (E_RNA) where: Base-Base interactions energy: -58.443 where: short stacking energy: -49.294 Base-Backbone interact. energy: -0.544 local terms energy: -118.208043 where: bonds (distance) C4'-P energy: -32.831 bonds (distance) P-C4' energy: -34.094 flat angles C4'-P-C4' energy: -32.354 flat angles P-C4'-P energy: -19.304 tors. eta vs tors. theta energy: 0.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -717.956620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.956620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.956620 (E_RNA) where: Base-Base interactions energy: -493.982 where: short stacking energy: -210.458 Base-Backbone interact. energy: -0.664 local terms energy: -223.310116 where: bonds (distance) C4'-P energy: -40.530 bonds (distance) P-C4' energy: -45.338 flat angles C4'-P-C4' energy: -44.191 flat angles P-C4'-P energy: -31.268 tors. eta vs tors. theta energy: -61.983 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: 3 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -687.355987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.355987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.355987 (E_RNA) where: Base-Base interactions energy: -477.094 where: short stacking energy: -196.562 Base-Backbone interact. energy: 0.748 local terms energy: -211.009814 where: bonds (distance) C4'-P energy: -40.501 bonds (distance) P-C4' energy: -34.456 flat angles C4'-P-C4' energy: -48.080 flat angles P-C4'-P energy: -24.465 tors. eta vs tors. theta energy: -63.508 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: 9 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -696.729053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.729053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.729053 (E_RNA) where: Base-Base interactions energy: -472.147 where: short stacking energy: -208.151 Base-Backbone interact. energy: -2.027 local terms energy: -222.555063 where: bonds (distance) C4'-P energy: -36.764 bonds (distance) P-C4' energy: -37.644 flat angles C4'-P-C4' energy: -46.442 flat angles P-C4'-P energy: -31.545 tors. eta vs tors. theta energy: -70.161 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: 1 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -661.943940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.943940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.943940 (E_RNA) where: Base-Base interactions energy: -451.879 where: short stacking energy: -202.185 Base-Backbone interact. energy: -0.999 local terms energy: -209.065859 where: bonds (distance) C4'-P energy: -35.760 bonds (distance) P-C4' energy: -35.084 flat angles C4'-P-C4' energy: -47.374 flat angles P-C4'-P energy: -30.439 tors. eta vs tors. theta energy: -60.409 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: 6 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -589.074177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.074177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.074177 (E_RNA) where: Base-Base interactions energy: -397.674 where: short stacking energy: -158.219 Base-Backbone interact. energy: -0.465 local terms energy: -190.935579 where: bonds (distance) C4'-P energy: -39.016 bonds (distance) P-C4' energy: -34.505 flat angles C4'-P-C4' energy: -44.259 flat angles P-C4'-P energy: -26.477 tors. eta vs tors. theta energy: -46.677 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: 4 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -540.893978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.893978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.893978 (E_RNA) where: Base-Base interactions energy: -373.883 where: short stacking energy: -160.524 Base-Backbone interact. energy: 0.212 local terms energy: -167.223700 where: bonds (distance) C4'-P energy: -21.275 bonds (distance) P-C4' energy: -36.263 flat angles C4'-P-C4' energy: -36.498 flat angles P-C4'-P energy: -22.543 tors. eta vs tors. theta energy: -50.645 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: 7, replica: 10 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -371.254393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.254393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.254393 (E_RNA) where: Base-Base interactions energy: -210.822 where: short stacking energy: -96.062 Base-Backbone interact. energy: -0.728 local terms energy: -159.704225 where: bonds (distance) C4'-P energy: -33.433 bonds (distance) P-C4' energy: -37.784 flat angles C4'-P-C4' energy: -40.727 flat angles P-C4'-P energy: -25.613 tors. eta vs tors. theta energy: -22.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -195.766302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.766302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.766302 (E_RNA) where: Base-Base interactions energy: -73.416 where: short stacking energy: -53.610 Base-Backbone interact. energy: 3.026 local terms energy: -125.376691 where: bonds (distance) C4'-P energy: -42.192 bonds (distance) P-C4' energy: -37.795 flat angles C4'-P-C4' energy: -33.069 flat angles P-C4'-P energy: -24.016 tors. eta vs tors. theta energy: 11.695 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: 220 Temperature: 1.300000 Total energy: -249.597094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.597094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.597094 (E_RNA) where: Base-Base interactions energy: -117.151 where: short stacking energy: -75.691 Base-Backbone interact. energy: -0.167 local terms energy: -132.279069 where: bonds (distance) C4'-P energy: -32.920 bonds (distance) P-C4' energy: -40.545 flat angles C4'-P-C4' energy: -42.735 flat angles P-C4'-P energy: -14.151 tors. eta vs tors. theta energy: -1.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -187.905988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.905988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.905988 (E_RNA) where: Base-Base interactions energy: -74.406 where: short stacking energy: -54.033 Base-Backbone interact. energy: 0.265 local terms energy: -113.764394 where: bonds (distance) C4'-P energy: -37.012 bonds (distance) P-C4' energy: -27.940 flat angles C4'-P-C4' energy: -28.385 flat angles P-C4'-P energy: -17.911 tors. eta vs tors. theta energy: -2.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -730.538295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.538295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.538295 (E_RNA) where: Base-Base interactions energy: -507.798 where: short stacking energy: -208.082 Base-Backbone interact. energy: 1.281 local terms energy: -224.021140 where: bonds (distance) C4'-P energy: -42.374 bonds (distance) P-C4' energy: -35.302 flat angles C4'-P-C4' energy: -51.318 flat angles P-C4'-P energy: -32.555 tors. eta vs tors. theta energy: -62.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -714.863177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.863177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.863177 (E_RNA) where: Base-Base interactions energy: -501.775 where: short stacking energy: -220.442 Base-Backbone interact. energy: -0.534 local terms energy: -212.554633 where: bonds (distance) C4'-P energy: -32.346 bonds (distance) P-C4' energy: -38.794 flat angles C4'-P-C4' energy: -43.036 flat angles P-C4'-P energy: -31.178 tors. eta vs tors. theta energy: -67.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -654.982526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.982526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.982526 (E_RNA) where: Base-Base interactions energy: -450.501 where: short stacking energy: -187.679 Base-Backbone interact. energy: -0.398 local terms energy: -204.083388 where: bonds (distance) C4'-P energy: -40.328 bonds (distance) P-C4' energy: -36.109 flat angles C4'-P-C4' energy: -46.233 flat angles P-C4'-P energy: -28.194 tors. eta vs tors. theta energy: -53.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -665.682625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.682625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.682625 (E_RNA) where: Base-Base interactions energy: -457.638 where: short stacking energy: -196.509 Base-Backbone interact. energy: -0.325 local terms energy: -207.720008 where: bonds (distance) C4'-P energy: -36.667 bonds (distance) P-C4' energy: -31.388 flat angles C4'-P-C4' energy: -44.109 flat angles P-C4'-P energy: -32.625 tors. eta vs tors. theta energy: -62.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -595.024103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.024103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.024103 (E_RNA) where: Base-Base interactions energy: -404.361 where: short stacking energy: -166.549 Base-Backbone interact. energy: -0.229 local terms energy: -190.433539 where: bonds (distance) C4'-P energy: -41.153 bonds (distance) P-C4' energy: -33.350 flat angles C4'-P-C4' energy: -38.902 flat angles P-C4'-P energy: -28.518 tors. eta vs tors. theta energy: -48.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -536.776500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.776500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.776500 (E_RNA) where: Base-Base interactions energy: -358.479 where: short stacking energy: -167.940 Base-Backbone interact. energy: -1.321 local terms energy: -176.975998 where: bonds (distance) C4'-P energy: -36.948 bonds (distance) P-C4' energy: -34.818 flat angles C4'-P-C4' energy: -33.140 flat angles P-C4'-P energy: -24.682 tors. eta vs tors. theta energy: -47.388 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: 10 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -373.626028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.626028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.626028 (E_RNA) where: Base-Base interactions energy: -223.745 where: short stacking energy: -105.234 Base-Backbone interact. energy: -0.648 local terms energy: -149.233071 where: bonds (distance) C4'-P energy: -28.556 bonds (distance) P-C4' energy: -33.405 flat angles C4'-P-C4' energy: -40.327 flat angles P-C4'-P energy: -26.559 tors. eta vs tors. theta energy: -20.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -264.242217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.242217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.242217 (E_RNA) where: Base-Base interactions energy: -132.044 where: short stacking energy: -82.374 Base-Backbone interact. energy: -0.418 local terms energy: -131.779967 where: bonds (distance) C4'-P energy: -34.906 bonds (distance) P-C4' energy: -28.299 flat angles C4'-P-C4' energy: -29.914 flat angles P-C4'-P energy: -23.929 tors. eta vs tors. theta energy: -14.733 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: 7 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -186.392502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.392502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.392502 (E_RNA) where: Base-Base interactions energy: -69.623 where: short stacking energy: -64.085 Base-Backbone interact. energy: -0.257 local terms energy: -116.512784 where: bonds (distance) C4'-P energy: -24.775 bonds (distance) P-C4' energy: -41.567 flat angles C4'-P-C4' energy: -30.529 flat angles P-C4'-P energy: -22.158 tors. eta vs tors. theta energy: 2.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -192.371208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.371208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.371208 (E_RNA) where: Base-Base interactions energy: -74.011 where: short stacking energy: -62.436 Base-Backbone interact. energy: -1.746 local terms energy: -116.613686 where: bonds (distance) C4'-P energy: -26.221 bonds (distance) P-C4' energy: -35.633 flat angles C4'-P-C4' energy: -32.693 flat angles P-C4'-P energy: -23.780 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: 222 Temperature: 0.900000 Total energy: -740.613729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.613729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.613729 (E_RNA) where: Base-Base interactions energy: -509.587 where: short stacking energy: -203.220 Base-Backbone interact. energy: -0.993 local terms energy: -230.033403 where: bonds (distance) C4'-P energy: -47.139 bonds (distance) P-C4' energy: -42.994 flat angles C4'-P-C4' energy: -46.587 flat angles P-C4'-P energy: -28.018 tors. eta vs tors. theta energy: -65.295 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: 2, replica: 9 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -719.047491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.047491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.047491 (E_RNA) where: Base-Base interactions energy: -493.509 where: short stacking energy: -221.871 Base-Backbone interact. energy: 0.385 local terms energy: -225.923899 where: bonds (distance) C4'-P energy: -35.414 bonds (distance) P-C4' energy: -42.361 flat angles C4'-P-C4' energy: -43.343 flat angles P-C4'-P energy: -35.818 tors. eta vs tors. theta energy: -68.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -660.020348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.020348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.020348 (E_RNA) where: Base-Base interactions energy: -463.230 where: short stacking energy: -189.236 Base-Backbone interact. energy: 0.613 local terms energy: -197.403416 where: bonds (distance) C4'-P energy: -38.856 bonds (distance) P-C4' energy: -38.239 flat angles C4'-P-C4' energy: -45.387 flat angles P-C4'-P energy: -20.992 tors. eta vs tors. theta energy: -53.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -659.915870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.915870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.915870 (E_RNA) where: Base-Base interactions energy: -448.175 where: short stacking energy: -195.518 Base-Backbone interact. energy: -1.624 local terms energy: -210.116918 where: bonds (distance) C4'-P energy: -25.744 bonds (distance) P-C4' energy: -38.067 flat angles C4'-P-C4' energy: -47.492 flat angles P-C4'-P energy: -32.548 tors. eta vs tors. theta energy: -66.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -604.139726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.139726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.139726 (E_RNA) where: Base-Base interactions energy: -413.335 where: short stacking energy: -172.814 Base-Backbone interact. energy: 0.497 local terms energy: -191.301262 where: bonds (distance) C4'-P energy: -35.543 bonds (distance) P-C4' energy: -41.276 flat angles C4'-P-C4' energy: -37.514 flat angles P-C4'-P energy: -26.545 tors. eta vs tors. theta energy: -50.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -532.736429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.736429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.736429 (E_RNA) where: Base-Base interactions energy: -358.451 where: short stacking energy: -167.234 Base-Backbone interact. energy: 0.270 local terms energy: -174.555023 where: bonds (distance) C4'-P energy: -26.631 bonds (distance) P-C4' energy: -29.842 flat angles C4'-P-C4' energy: -43.591 flat angles P-C4'-P energy: -29.133 tors. eta vs tors. theta energy: -45.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -399.858536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.858536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.858536 (E_RNA) where: Base-Base interactions energy: -241.616 where: short stacking energy: -114.795 Base-Backbone interact. energy: -0.461 local terms energy: -157.782164 where: bonds (distance) C4'-P energy: -41.249 bonds (distance) P-C4' energy: -33.501 flat angles C4'-P-C4' energy: -37.060 flat angles P-C4'-P energy: -26.627 tors. eta vs tors. theta energy: -19.346 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: 2 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -251.096140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.096140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.096140 (E_RNA) where: Base-Base interactions energy: -124.620 where: short stacking energy: -58.377 Base-Backbone interact. energy: -1.235 local terms energy: -125.241512 where: bonds (distance) C4'-P energy: -31.116 bonds (distance) P-C4' energy: -39.535 flat angles C4'-P-C4' energy: -26.190 flat angles P-C4'-P energy: -28.382 tors. eta vs tors. theta energy: -0.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -196.024584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.024584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.024584 (E_RNA) where: Base-Base interactions energy: -77.391 where: short stacking energy: -69.713 Base-Backbone interact. energy: 1.168 local terms energy: -119.801263 where: bonds (distance) C4'-P energy: -34.740 bonds (distance) P-C4' energy: -36.990 flat angles C4'-P-C4' energy: -28.415 flat angles P-C4'-P energy: -20.824 tors. eta vs tors. theta energy: 1.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -190.603386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.603386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.603386 (E_RNA) where: Base-Base interactions energy: -69.005 where: short stacking energy: -41.564 Base-Backbone interact. energy: 1.154 local terms energy: -122.752419 where: bonds (distance) C4'-P energy: -38.485 bonds (distance) P-C4' energy: -45.238 flat angles C4'-P-C4' energy: -30.517 flat angles P-C4'-P energy: -19.325 tors. eta vs tors. theta energy: 10.814 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: 5 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -737.328432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.328432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.328432 (E_RNA) where: Base-Base interactions energy: -517.698 where: short stacking energy: -214.707 Base-Backbone interact. energy: -0.794 local terms energy: -218.836005 where: bonds (distance) C4'-P energy: -31.585 bonds (distance) P-C4' energy: -42.031 flat angles C4'-P-C4' energy: -51.715 flat angles P-C4'-P energy: -32.313 tors. eta vs tors. theta energy: -61.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -691.132882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.132882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.132882 (E_RNA) where: Base-Base interactions energy: -471.277 where: short stacking energy: -202.234 Base-Backbone interact. energy: -0.645 local terms energy: -219.210998 where: bonds (distance) C4'-P energy: -41.236 bonds (distance) P-C4' energy: -39.801 flat angles C4'-P-C4' energy: -46.729 flat angles P-C4'-P energy: -32.872 tors. eta vs tors. theta energy: -58.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -679.443247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.443247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.443247 (E_RNA) where: Base-Base interactions energy: -462.147 where: short stacking energy: -198.650 Base-Backbone interact. energy: -0.105 local terms energy: -217.191079 where: bonds (distance) C4'-P energy: -40.193 bonds (distance) P-C4' energy: -35.868 flat angles C4'-P-C4' energy: -43.056 flat angles P-C4'-P energy: -30.786 tors. eta vs tors. theta energy: -67.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -611.584660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.584660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.584660 (E_RNA) where: Base-Base interactions energy: -406.652 where: short stacking energy: -178.377 Base-Backbone interact. energy: -0.221 local terms energy: -204.712016 where: bonds (distance) C4'-P energy: -37.578 bonds (distance) P-C4' energy: -38.253 flat angles C4'-P-C4' energy: -44.958 flat angles P-C4'-P energy: -29.490 tors. eta vs tors. theta energy: -54.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -643.709893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.709893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.709893 (E_RNA) where: Base-Base interactions energy: -438.374 where: short stacking energy: -188.158 Base-Backbone interact. energy: -1.162 local terms energy: -204.174050 where: bonds (distance) C4'-P energy: -38.003 bonds (distance) P-C4' energy: -42.182 flat angles C4'-P-C4' energy: -43.375 flat angles P-C4'-P energy: -26.674 tors. eta vs tors. theta energy: -53.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -498.530540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.530540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.530540 (E_RNA) where: Base-Base interactions energy: -326.187 where: short stacking energy: -133.794 Base-Backbone interact. energy: -0.799 local terms energy: -171.544231 where: bonds (distance) C4'-P energy: -30.728 bonds (distance) P-C4' energy: -41.131 flat angles C4'-P-C4' energy: -33.903 flat angles P-C4'-P energy: -33.211 tors. eta vs tors. theta energy: -32.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -395.436801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.436801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.436801 (E_RNA) where: Base-Base interactions energy: -232.147 where: short stacking energy: -109.083 Base-Backbone interact. energy: -1.445 local terms energy: -161.845140 where: bonds (distance) C4'-P energy: -34.249 bonds (distance) P-C4' energy: -38.616 flat angles C4'-P-C4' energy: -37.839 flat angles P-C4'-P energy: -26.729 tors. eta vs tors. theta energy: -24.412 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: 2 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -276.432039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.432039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.432039 (E_RNA) where: Base-Base interactions energy: -138.715 where: short stacking energy: -83.901 Base-Backbone interact. energy: -0.799 local terms energy: -136.918351 where: bonds (distance) C4'-P energy: -34.194 bonds (distance) P-C4' energy: -40.397 flat angles C4'-P-C4' energy: -26.629 flat angles P-C4'-P energy: -29.313 tors. eta vs tors. theta energy: -6.385 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: 8 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -191.337243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.337243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.337243 (E_RNA) where: Base-Base interactions energy: -72.857 where: short stacking energy: -69.489 Base-Backbone interact. energy: 0.798 local terms energy: -119.277838 where: bonds (distance) C4'-P energy: -32.922 bonds (distance) P-C4' energy: -30.154 flat angles C4'-P-C4' energy: -30.310 flat angles P-C4'-P energy: -24.293 tors. eta vs tors. theta energy: -1.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -179.864229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.864229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.864229 (E_RNA) where: Base-Base interactions energy: -64.992 where: short stacking energy: -60.223 Base-Backbone interact. energy: 0.334 local terms energy: -115.206807 where: bonds (distance) C4'-P energy: -28.822 bonds (distance) P-C4' energy: -33.370 flat angles C4'-P-C4' energy: -25.880 flat angles P-C4'-P energy: -21.078 tors. eta vs tors. theta energy: -6.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -730.386253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.386253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.386253 (E_RNA) where: Base-Base interactions energy: -496.014 where: short stacking energy: -209.978 Base-Backbone interact. energy: -0.480 local terms energy: -233.892380 where: bonds (distance) C4'-P energy: -47.442 bonds (distance) P-C4' energy: -43.311 flat angles C4'-P-C4' energy: -43.883 flat angles P-C4'-P energy: -33.565 tors. eta vs tors. theta energy: -65.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -687.552554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.552554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.552554 (E_RNA) where: Base-Base interactions energy: -462.645 where: short stacking energy: -190.753 Base-Backbone interact. energy: 0.326 local terms energy: -225.234183 where: bonds (distance) C4'-P energy: -45.449 bonds (distance) P-C4' energy: -42.305 flat angles C4'-P-C4' energy: -49.055 flat angles P-C4'-P energy: -25.766 tors. eta vs tors. theta energy: -62.659 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: 224 Temperature: 1.000000 Total energy: -699.085543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.085543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.085543 (E_RNA) where: Base-Base interactions energy: -463.102 where: short stacking energy: -204.409 Base-Backbone interact. energy: -0.027 local terms energy: -235.956816 where: bonds (distance) C4'-P energy: -41.341 bonds (distance) P-C4' energy: -44.104 flat angles C4'-P-C4' energy: -44.817 flat angles P-C4'-P energy: -38.685 tors. eta vs tors. theta energy: -67.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -603.581706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.581706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.581706 (E_RNA) where: Base-Base interactions energy: -399.106 where: short stacking energy: -184.132 Base-Backbone interact. energy: -0.557 local terms energy: -203.919118 where: bonds (distance) C4'-P energy: -42.535 bonds (distance) P-C4' energy: -40.846 flat angles C4'-P-C4' energy: -41.690 flat angles P-C4'-P energy: -28.249 tors. eta vs tors. theta energy: -50.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -649.125148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.125148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.125148 (E_RNA) where: Base-Base interactions energy: -460.223 where: short stacking energy: -187.460 Base-Backbone interact. energy: -1.095 local terms energy: -187.807201 where: bonds (distance) C4'-P energy: -35.491 bonds (distance) P-C4' energy: -22.894 flat angles C4'-P-C4' energy: -47.116 flat angles P-C4'-P energy: -23.363 tors. eta vs tors. theta energy: -58.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -524.804513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.804513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.804513 (E_RNA) where: Base-Base interactions energy: -337.469 where: short stacking energy: -155.115 Base-Backbone interact. energy: -0.281 local terms energy: -187.055120 where: bonds (distance) C4'-P energy: -37.348 bonds (distance) P-C4' energy: -38.243 flat angles C4'-P-C4' energy: -32.195 flat angles P-C4'-P energy: -31.608 tors. eta vs tors. theta energy: -47.661 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: 10 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -394.729946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.729946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.729946 (E_RNA) where: Base-Base interactions energy: -223.340 where: short stacking energy: -103.123 Base-Backbone interact. energy: -0.261 local terms energy: -171.129701 where: bonds (distance) C4'-P energy: -39.307 bonds (distance) P-C4' energy: -42.264 flat angles C4'-P-C4' energy: -34.815 flat angles P-C4'-P energy: -27.754 tors. eta vs tors. theta energy: -26.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -265.390152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.390152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.390152 (E_RNA) where: Base-Base interactions energy: -126.287 where: short stacking energy: -75.725 Base-Backbone interact. energy: -0.323 local terms energy: -138.779869 where: bonds (distance) C4'-P energy: -33.476 bonds (distance) P-C4' energy: -39.717 flat angles C4'-P-C4' energy: -40.957 flat angles P-C4'-P energy: -17.295 tors. eta vs tors. theta energy: -7.335 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: 7 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -191.491075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.491075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.491075 (E_RNA) where: Base-Base interactions energy: -59.981 where: short stacking energy: -51.874 Base-Backbone interact. energy: 0.617 local terms energy: -132.126993 where: bonds (distance) C4'-P energy: -38.594 bonds (distance) P-C4' energy: -38.581 flat angles C4'-P-C4' energy: -35.698 flat angles P-C4'-P energy: -19.324 tors. eta vs tors. theta energy: 0.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -181.960646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.960646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.960646 (E_RNA) where: Base-Base interactions energy: -67.708 where: short stacking energy: -58.027 Base-Backbone interact. energy: 10.318 local terms energy: -124.570656 where: bonds (distance) C4'-P energy: -36.741 bonds (distance) P-C4' energy: -34.677 flat angles C4'-P-C4' energy: -32.322 flat angles P-C4'-P energy: -21.263 tors. eta vs tors. theta energy: 0.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -729.692067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.692067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.692067 (E_RNA) where: Base-Base interactions energy: -498.642 where: short stacking energy: -226.900 Base-Backbone interact. energy: -0.378 local terms energy: -230.671857 where: bonds (distance) C4'-P energy: -39.000 bonds (distance) P-C4' energy: -44.333 flat angles C4'-P-C4' energy: -48.551 flat angles P-C4'-P energy: -29.781 tors. eta vs tors. theta energy: -69.006 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: 2, replica: 9 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -712.081884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.081884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.081884 (E_RNA) where: Base-Base interactions energy: -479.755 where: short stacking energy: -205.091 Base-Backbone interact. energy: -0.105 local terms energy: -232.221004 where: bonds (distance) C4'-P energy: -40.564 bonds (distance) P-C4' energy: -46.364 flat angles C4'-P-C4' energy: -46.028 flat angles P-C4'-P energy: -31.293 tors. eta vs tors. theta energy: -67.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -667.012819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.012819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.012819 (E_RNA) where: Base-Base interactions energy: -466.154 where: short stacking energy: -188.155 Base-Backbone interact. energy: 2.174 local terms energy: -203.033484 where: bonds (distance) C4'-P energy: -34.998 bonds (distance) P-C4' energy: -37.085 flat angles C4'-P-C4' energy: -41.330 flat angles P-C4'-P energy: -32.333 tors. eta vs tors. theta energy: -57.288 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: 1 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -651.049886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.049886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.049886 (E_RNA) where: Base-Base interactions energy: -444.275 where: short stacking energy: -179.555 Base-Backbone interact. energy: -0.960 local terms energy: -205.814553 where: bonds (distance) C4'-P energy: -35.826 bonds (distance) P-C4' energy: -44.415 flat angles C4'-P-C4' energy: -34.711 flat angles P-C4'-P energy: -35.240 tors. eta vs tors. theta energy: -55.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -620.519504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.519504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.519504 (E_RNA) where: Base-Base interactions energy: -415.485 where: short stacking energy: -188.778 Base-Backbone interact. energy: -0.318 local terms energy: -204.717029 where: bonds (distance) C4'-P energy: -32.520 bonds (distance) P-C4' energy: -43.665 flat angles C4'-P-C4' energy: -45.806 flat angles P-C4'-P energy: -26.874 tors. eta vs tors. theta energy: -55.852 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: 6, replica: 4 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -562.294701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.294701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.294701 (E_RNA) where: Base-Base interactions energy: -368.416 where: short stacking energy: -171.669 Base-Backbone interact. energy: -0.337 local terms energy: -193.542172 where: bonds (distance) C4'-P energy: -36.588 bonds (distance) P-C4' energy: -33.834 flat angles C4'-P-C4' energy: -40.515 flat angles P-C4'-P energy: -28.346 tors. eta vs tors. theta energy: -54.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -363.804573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.804573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.804573 (E_RNA) where: Base-Base interactions energy: -216.857 where: short stacking energy: -106.603 Base-Backbone interact. energy: 0.427 local terms energy: -147.374246 where: bonds (distance) C4'-P energy: -37.812 bonds (distance) P-C4' energy: -27.249 flat angles C4'-P-C4' energy: -35.384 flat angles P-C4'-P energy: -18.752 tors. eta vs tors. theta energy: -28.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -271.438876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.438876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.438876 (E_RNA) where: Base-Base interactions energy: -150.311 where: short stacking energy: -75.818 Base-Backbone interact. energy: -1.914 local terms energy: -119.213511 where: bonds (distance) C4'-P energy: -32.081 bonds (distance) P-C4' energy: -35.140 flat angles C4'-P-C4' energy: -36.508 flat angles P-C4'-P energy: -15.798 tors. eta vs tors. theta energy: 0.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -248.742375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.742375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.742375 (E_RNA) where: Base-Base interactions energy: -118.526 where: short stacking energy: -71.424 Base-Backbone interact. energy: -0.702 local terms energy: -129.514670 where: bonds (distance) C4'-P energy: -33.844 bonds (distance) P-C4' energy: -32.402 flat angles C4'-P-C4' energy: -35.030 flat angles P-C4'-P energy: -17.524 tors. eta vs tors. theta energy: -10.715 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: 8 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -197.425708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.425708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.425708 (E_RNA) where: Base-Base interactions energy: -80.776 where: short stacking energy: -54.222 Base-Backbone interact. energy: -1.089 local terms energy: -115.560137 where: bonds (distance) C4'-P energy: -19.014 bonds (distance) P-C4' energy: -32.789 flat angles C4'-P-C4' energy: -35.118 flat angles P-C4'-P energy: -24.896 tors. eta vs tors. theta energy: -3.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -723.521530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.521530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.521530 (E_RNA) where: Base-Base interactions energy: -495.156 where: short stacking energy: -218.326 Base-Backbone interact. energy: 1.520 local terms energy: -229.885202 where: bonds (distance) C4'-P energy: -36.382 bonds (distance) P-C4' energy: -45.149 flat angles C4'-P-C4' energy: -45.830 flat angles P-C4'-P energy: -34.999 tors. eta vs tors. theta energy: -67.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -706.055664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.055664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.055664 (E_RNA) where: Base-Base interactions energy: -482.144 where: short stacking energy: -203.926 Base-Backbone interact. energy: -0.660 local terms energy: -223.251612 where: bonds (distance) C4'-P energy: -44.053 bonds (distance) P-C4' energy: -40.502 flat angles C4'-P-C4' energy: -45.832 flat angles P-C4'-P energy: -27.533 tors. eta vs tors. theta energy: -65.331 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: 3, replica: 1 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -661.006398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.006398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.006398 (E_RNA) where: Base-Base interactions energy: -450.195 where: short stacking energy: -185.704 Base-Backbone interact. energy: 0.488 local terms energy: -211.299548 where: bonds (distance) C4'-P energy: -40.507 bonds (distance) P-C4' energy: -29.499 flat angles C4'-P-C4' energy: -45.209 flat angles P-C4'-P energy: -31.968 tors. eta vs tors. theta energy: -64.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -644.770482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.770482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.770482 (E_RNA) where: Base-Base interactions energy: -443.212 where: short stacking energy: -174.075 Base-Backbone interact. energy: -0.404 local terms energy: -201.154678 where: bonds (distance) C4'-P energy: -34.950 bonds (distance) P-C4' energy: -41.965 flat angles C4'-P-C4' energy: -40.559 flat angles P-C4'-P energy: -22.641 tors. eta vs tors. theta energy: -61.039 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: 6 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -576.338863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.338863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.338863 (E_RNA) where: Base-Base interactions energy: -400.416 where: short stacking energy: -163.525 Base-Backbone interact. energy: 2.620 local terms energy: -178.542594 where: bonds (distance) C4'-P energy: -40.580 bonds (distance) P-C4' energy: -32.416 flat angles C4'-P-C4' energy: -40.363 flat angles P-C4'-P energy: -23.020 tors. eta vs tors. theta energy: -42.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -567.749839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.749839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.749839 (E_RNA) where: Base-Base interactions energy: -361.583 where: short stacking energy: -156.164 Base-Backbone interact. energy: -0.202 local terms energy: -205.965137 where: bonds (distance) C4'-P energy: -41.850 bonds (distance) P-C4' energy: -42.387 flat angles C4'-P-C4' energy: -43.537 flat angles P-C4'-P energy: -26.121 tors. eta vs tors. theta energy: -52.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -399.411337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.411337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.411337 (E_RNA) where: Base-Base interactions energy: -218.977 where: short stacking energy: -123.003 Base-Backbone interact. energy: 0.472 local terms energy: -180.906539 where: bonds (distance) C4'-P energy: -37.327 bonds (distance) P-C4' energy: -47.480 flat angles C4'-P-C4' energy: -40.792 flat angles P-C4'-P energy: -19.386 tors. eta vs tors. theta energy: -35.922 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: 2 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -273.733452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.733452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.733452 (E_RNA) where: Base-Base interactions energy: -144.016 where: short stacking energy: -92.100 Base-Backbone interact. energy: 0.773 local terms energy: -130.490657 where: bonds (distance) C4'-P energy: -38.160 bonds (distance) P-C4' energy: -31.227 flat angles C4'-P-C4' energy: -36.785 flat angles P-C4'-P energy: -17.051 tors. eta vs tors. theta energy: -7.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -186.266261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.266261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.266261 (E_RNA) where: Base-Base interactions energy: -56.469 where: short stacking energy: -39.904 Base-Backbone interact. energy: -1.013 local terms energy: -128.785034 where: bonds (distance) C4'-P energy: -40.533 bonds (distance) P-C4' energy: -32.644 flat angles C4'-P-C4' energy: -42.432 flat angles P-C4'-P energy: -19.608 tors. eta vs tors. theta energy: 6.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -235.920256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.920256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.920256 (E_RNA) where: Base-Base interactions energy: -123.025 where: short stacking energy: -76.462 Base-Backbone interact. energy: 1.560 local terms energy: -114.455127 where: bonds (distance) C4'-P energy: -33.648 bonds (distance) P-C4' energy: -28.069 flat angles C4'-P-C4' energy: -23.970 flat angles P-C4'-P energy: -19.721 tors. eta vs tors. theta energy: -9.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -718.531098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.531098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.531098 (E_RNA) where: Base-Base interactions energy: -493.930 where: short stacking energy: -220.778 Base-Backbone interact. energy: -0.183 local terms energy: -224.417640 where: bonds (distance) C4'-P energy: -39.823 bonds (distance) P-C4' energy: -49.014 flat angles C4'-P-C4' energy: -40.886 flat angles P-C4'-P energy: -31.349 tors. eta vs tors. theta energy: -63.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -694.132847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.132847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.132847 (E_RNA) where: Base-Base interactions energy: -477.352 where: short stacking energy: -207.496 Base-Backbone interact. energy: -0.158 local terms energy: -216.623725 where: bonds (distance) C4'-P energy: -34.120 bonds (distance) P-C4' energy: -35.953 flat angles C4'-P-C4' energy: -46.862 flat angles P-C4'-P energy: -32.166 tors. eta vs tors. theta energy: -67.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -685.233087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.233087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.233087 (E_RNA) where: Base-Base interactions energy: -479.867 where: short stacking energy: -198.388 Base-Backbone interact. energy: -1.058 local terms energy: -204.308162 where: bonds (distance) C4'-P energy: -34.740 bonds (distance) P-C4' energy: -40.626 flat angles C4'-P-C4' energy: -41.278 flat angles P-C4'-P energy: -30.223 tors. eta vs tors. theta energy: -57.441 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: 3 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -649.570707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.570707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.570707 (E_RNA) where: Base-Base interactions energy: -454.996 where: short stacking energy: -177.729 Base-Backbone interact. energy: 0.664 local terms energy: -195.238303 where: bonds (distance) C4'-P energy: -34.797 bonds (distance) P-C4' energy: -41.027 flat angles C4'-P-C4' energy: -38.679 flat angles P-C4'-P energy: -27.485 tors. eta vs tors. theta energy: -53.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -590.484530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.484530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.484530 (E_RNA) where: Base-Base interactions energy: -400.949 where: short stacking energy: -179.095 Base-Backbone interact. energy: -0.912 local terms energy: -188.623961 where: bonds (distance) C4'-P energy: -23.191 bonds (distance) P-C4' energy: -36.496 flat angles C4'-P-C4' energy: -40.193 flat angles P-C4'-P energy: -34.259 tors. eta vs tors. theta energy: -54.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -548.970452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.970452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.970452 (E_RNA) where: Base-Base interactions energy: -358.353 where: short stacking energy: -161.663 Base-Backbone interact. energy: -0.444 local terms energy: -190.173622 where: bonds (distance) C4'-P energy: -31.739 bonds (distance) P-C4' energy: -45.029 flat angles C4'-P-C4' energy: -36.304 flat angles P-C4'-P energy: -27.020 tors. eta vs tors. theta energy: -50.081 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: 10 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -349.393268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.393268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.393268 (E_RNA) where: Base-Base interactions energy: -217.289 where: short stacking energy: -125.845 Base-Backbone interact. energy: 0.090 local terms energy: -132.194541 where: bonds (distance) C4'-P energy: -23.498 bonds (distance) P-C4' energy: -27.694 flat angles C4'-P-C4' energy: -43.506 flat angles P-C4'-P energy: -12.782 tors. eta vs tors. theta energy: -24.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -271.313417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.313417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.313417 (E_RNA) where: Base-Base interactions energy: -139.874 where: short stacking energy: -85.121 Base-Backbone interact. energy: -0.208 local terms energy: -131.231416 where: bonds (distance) C4'-P energy: -32.748 bonds (distance) P-C4' energy: -29.685 flat angles C4'-P-C4' energy: -28.184 flat angles P-C4'-P energy: -30.012 tors. eta vs tors. theta energy: -10.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -183.761262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.761262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.761262 (E_RNA) where: Base-Base interactions energy: -71.831 where: short stacking energy: -53.072 Base-Backbone interact. energy: -1.315 local terms energy: -110.614814 where: bonds (distance) C4'-P energy: -30.696 bonds (distance) P-C4' energy: -31.875 flat angles C4'-P-C4' energy: -29.151 flat angles P-C4'-P energy: -15.932 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: 7 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -223.534011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.534011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.534011 (E_RNA) where: Base-Base interactions energy: -108.339 where: short stacking energy: -48.272 Base-Backbone interact. energy: -1.144 local terms energy: -114.050657 where: bonds (distance) C4'-P energy: -23.052 bonds (distance) P-C4' energy: -38.818 flat angles C4'-P-C4' energy: -41.746 flat angles P-C4'-P energy: -18.491 tors. eta vs tors. theta energy: 8.057 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: 228 Temperature: 0.900000 Total energy: -715.418056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.418056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.418056 (E_RNA) where: Base-Base interactions energy: -490.858 where: short stacking energy: -203.009 Base-Backbone interact. energy: -0.112 local terms energy: -224.448489 where: bonds (distance) C4'-P energy: -44.468 bonds (distance) P-C4' energy: -38.698 flat angles C4'-P-C4' energy: -49.868 flat angles P-C4'-P energy: -32.341 tors. eta vs tors. theta energy: -59.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -681.557919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.557919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.557919 (E_RNA) where: Base-Base interactions energy: -463.318 where: short stacking energy: -206.691 Base-Backbone interact. energy: -1.256 local terms energy: -216.984302 where: bonds (distance) C4'-P energy: -39.860 bonds (distance) P-C4' energy: -41.289 flat angles C4'-P-C4' energy: -46.235 flat angles P-C4'-P energy: -33.471 tors. eta vs tors. theta energy: -56.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -654.234265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.234265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.234265 (E_RNA) where: Base-Base interactions energy: -449.423 where: short stacking energy: -178.855 Base-Backbone interact. energy: -0.461 local terms energy: -204.350849 where: bonds (distance) C4'-P energy: -38.287 bonds (distance) P-C4' energy: -39.612 flat angles C4'-P-C4' energy: -43.678 flat angles P-C4'-P energy: -25.177 tors. eta vs tors. theta energy: -57.597 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: 1 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -672.860288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.860288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.860288 (E_RNA) where: Base-Base interactions energy: -457.142 where: short stacking energy: -195.750 Base-Backbone interact. energy: 1.345 local terms energy: -217.063169 where: bonds (distance) C4'-P energy: -36.789 bonds (distance) P-C4' energy: -43.687 flat angles C4'-P-C4' energy: -46.317 flat angles P-C4'-P energy: -30.346 tors. eta vs tors. theta energy: -59.924 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: 5, replica: 6 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -591.307719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.307719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.307719 (E_RNA) where: Base-Base interactions energy: -390.050 where: short stacking energy: -160.474 Base-Backbone interact. energy: -0.516 local terms energy: -200.742262 where: bonds (distance) C4'-P energy: -32.266 bonds (distance) P-C4' energy: -43.322 flat angles C4'-P-C4' energy: -46.712 flat angles P-C4'-P energy: -28.945 tors. eta vs tors. theta energy: -49.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -538.258999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.258999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.258999 (E_RNA) where: Base-Base interactions energy: -354.578 where: short stacking energy: -154.424 Base-Backbone interact. energy: 0.104 local terms energy: -183.784688 where: bonds (distance) C4'-P energy: -32.345 bonds (distance) P-C4' energy: -43.551 flat angles C4'-P-C4' energy: -41.189 flat angles P-C4'-P energy: -22.846 tors. eta vs tors. theta energy: -43.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -367.263803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.263803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.263803 (E_RNA) where: Base-Base interactions energy: -222.566 where: short stacking energy: -114.313 Base-Backbone interact. energy: 0.834 local terms energy: -145.531360 where: bonds (distance) C4'-P energy: -37.194 bonds (distance) P-C4' energy: -35.350 flat angles C4'-P-C4' energy: -37.012 flat angles P-C4'-P energy: -18.719 tors. eta vs tors. theta energy: -17.256 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: 2 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -270.906074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.906074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.906074 (E_RNA) where: Base-Base interactions energy: -142.332 where: short stacking energy: -97.138 Base-Backbone interact. energy: -1.041 local terms energy: -127.532684 where: bonds (distance) C4'-P energy: -32.795 bonds (distance) P-C4' energy: -28.197 flat angles C4'-P-C4' energy: -36.095 flat angles P-C4'-P energy: -15.730 tors. eta vs tors. theta energy: -14.716 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: 8 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -210.925490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.925490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.925490 (E_RNA) where: Base-Base interactions energy: -74.700 where: short stacking energy: -62.627 Base-Backbone interact. energy: 0.305 local terms energy: -136.529826 where: bonds (distance) C4'-P energy: -38.197 bonds (distance) P-C4' energy: -40.873 flat angles C4'-P-C4' energy: -35.853 flat angles P-C4'-P energy: -17.394 tors. eta vs tors. theta energy: -4.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -220.200054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.200054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.200054 (E_RNA) where: Base-Base interactions energy: -108.839 where: short stacking energy: -81.162 Base-Backbone interact. energy: 1.904 local terms energy: -113.264876 where: bonds (distance) C4'-P energy: -25.584 bonds (distance) P-C4' energy: -32.711 flat angles C4'-P-C4' energy: -35.728 flat angles P-C4'-P energy: -16.601 tors. eta vs tors. theta energy: -2.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -709.020673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.020673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.020673 (E_RNA) where: Base-Base interactions energy: -487.708 where: short stacking energy: -201.041 Base-Backbone interact. energy: -0.210 local terms energy: -221.102538 where: bonds (distance) C4'-P energy: -41.145 bonds (distance) P-C4' energy: -36.217 flat angles C4'-P-C4' energy: -48.202 flat angles P-C4'-P energy: -36.402 tors. eta vs tors. theta energy: -59.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -666.541263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.541263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.541263 (E_RNA) where: Base-Base interactions energy: -458.556 where: short stacking energy: -211.856 Base-Backbone interact. energy: -0.192 local terms energy: -207.793607 where: bonds (distance) C4'-P energy: -36.203 bonds (distance) P-C4' energy: -37.170 flat angles C4'-P-C4' energy: -37.836 flat angles P-C4'-P energy: -36.618 tors. eta vs tors. theta energy: -59.967 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: 3 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -677.096323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.096323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.096323 (E_RNA) where: Base-Base interactions energy: -460.049 where: short stacking energy: -201.328 Base-Backbone interact. energy: -0.107 local terms energy: -216.940924 where: bonds (distance) C4'-P energy: -41.797 bonds (distance) P-C4' energy: -40.728 flat angles C4'-P-C4' energy: -40.484 flat angles P-C4'-P energy: -30.768 tors. eta vs tors. theta energy: -63.163 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: 1 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -659.984392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.984392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.984392 (E_RNA) where: Base-Base interactions energy: -450.044 where: short stacking energy: -193.363 Base-Backbone interact. energy: -1.291 local terms energy: -208.649464 where: bonds (distance) C4'-P energy: -39.224 bonds (distance) P-C4' energy: -35.875 flat angles C4'-P-C4' energy: -40.624 flat angles P-C4'-P energy: -33.640 tors. eta vs tors. theta energy: -59.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -616.218804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.218804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.218804 (E_RNA) where: Base-Base interactions energy: -420.067 where: short stacking energy: -199.183 Base-Backbone interact. energy: -0.200 local terms energy: -195.951691 where: bonds (distance) C4'-P energy: -35.822 bonds (distance) P-C4' energy: -30.925 flat angles C4'-P-C4' energy: -37.641 flat angles P-C4'-P energy: -27.041 tors. eta vs tors. theta energy: -64.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -537.306748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.306748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.306748 (E_RNA) where: Base-Base interactions energy: -354.133 where: short stacking energy: -164.668 Base-Backbone interact. energy: -1.546 local terms energy: -181.628462 where: bonds (distance) C4'-P energy: -37.229 bonds (distance) P-C4' energy: -26.320 flat angles C4'-P-C4' energy: -44.348 flat angles P-C4'-P energy: -28.068 tors. eta vs tors. theta energy: -45.663 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: 10 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -376.153179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.153179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.153179 (E_RNA) where: Base-Base interactions energy: -214.317 where: short stacking energy: -104.422 Base-Backbone interact. energy: -2.153 local terms energy: -159.683439 where: bonds (distance) C4'-P energy: -41.352 bonds (distance) P-C4' energy: -38.109 flat angles C4'-P-C4' energy: -36.045 flat angles P-C4'-P energy: -26.591 tors. eta vs tors. theta energy: -17.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -262.096319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.096319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.096319 (E_RNA) where: Base-Base interactions energy: -128.423 where: short stacking energy: -74.858 Base-Backbone interact. energy: 5.773 local terms energy: -139.446390 where: bonds (distance) C4'-P energy: -32.085 bonds (distance) P-C4' energy: -41.784 flat angles C4'-P-C4' energy: -32.990 flat angles P-C4'-P energy: -19.515 tors. eta vs tors. theta energy: -13.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -231.510494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.510494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.510494 (E_RNA) where: Base-Base interactions energy: -109.781 where: short stacking energy: -62.073 Base-Backbone interact. energy: -1.396 local terms energy: -120.334101 where: bonds (distance) C4'-P energy: -31.282 bonds (distance) P-C4' energy: -35.187 flat angles C4'-P-C4' energy: -33.945 flat angles P-C4'-P energy: -20.147 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: 10, replica: 7 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -221.384379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.384379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.384379 (E_RNA) where: Base-Base interactions energy: -98.597 where: short stacking energy: -61.566 Base-Backbone interact. energy: -0.726 local terms energy: -122.061872 where: bonds (distance) C4'-P energy: -26.947 bonds (distance) P-C4' energy: -36.443 flat angles C4'-P-C4' energy: -38.028 flat angles P-C4'-P energy: -23.893 tors. eta vs tors. theta energy: 3.250 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: 1, replica: 9 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -707.434667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.434667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.434667 (E_RNA) where: Base-Base interactions energy: -474.785 where: short stacking energy: -207.192 Base-Backbone interact. energy: 1.073 local terms energy: -233.723186 where: bonds (distance) C4'-P energy: -42.361 bonds (distance) P-C4' energy: -43.286 flat angles C4'-P-C4' energy: -43.803 flat angles P-C4'-P energy: -37.570 tors. eta vs tors. theta energy: -66.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -701.496369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.496369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.496369 (E_RNA) where: Base-Base interactions energy: -475.539 where: short stacking energy: -202.920 Base-Backbone interact. energy: -0.900 local terms energy: -225.057004 where: bonds (distance) C4'-P energy: -38.947 bonds (distance) P-C4' energy: -35.852 flat angles C4'-P-C4' energy: -49.306 flat angles P-C4'-P energy: -34.007 tors. eta vs tors. theta energy: -66.945 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: 3 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -689.140145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.140145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.140145 (E_RNA) where: Base-Base interactions energy: -472.408 where: short stacking energy: -200.328 Base-Backbone interact. energy: -0.125 local terms energy: -216.606958 where: bonds (distance) C4'-P energy: -37.327 bonds (distance) P-C4' energy: -46.058 flat angles C4'-P-C4' energy: -43.186 flat angles P-C4'-P energy: -27.031 tors. eta vs tors. theta energy: -63.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -666.411421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.411421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.411421 (E_RNA) where: Base-Base interactions energy: -459.674 where: short stacking energy: -196.578 Base-Backbone interact. energy: -0.157 local terms energy: -206.580587 where: bonds (distance) C4'-P energy: -38.551 bonds (distance) P-C4' energy: -41.282 flat angles C4'-P-C4' energy: -38.074 flat angles P-C4'-P energy: -29.353 tors. eta vs tors. theta energy: -59.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -631.728269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.728269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.728269 (E_RNA) where: Base-Base interactions energy: -421.713 where: short stacking energy: -184.355 Base-Backbone interact. energy: 0.339 local terms energy: -210.354194 where: bonds (distance) C4'-P energy: -36.911 bonds (distance) P-C4' energy: -37.660 flat angles C4'-P-C4' energy: -48.525 flat angles P-C4'-P energy: -30.177 tors. eta vs tors. theta energy: -57.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -518.650087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.650087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.650087 (E_RNA) where: Base-Base interactions energy: -345.739 where: short stacking energy: -154.130 Base-Backbone interact. energy: -0.070 local terms energy: -172.841229 where: bonds (distance) C4'-P energy: -42.354 bonds (distance) P-C4' energy: -19.813 flat angles C4'-P-C4' energy: -34.489 flat angles P-C4'-P energy: -25.324 tors. eta vs tors. theta energy: -50.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -403.355966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.355966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.355966 (E_RNA) where: Base-Base interactions energy: -241.734 where: short stacking energy: -118.733 Base-Backbone interact. energy: -0.066 local terms energy: -161.555627 where: bonds (distance) C4'-P energy: -37.199 bonds (distance) P-C4' energy: -31.091 flat angles C4'-P-C4' energy: -39.184 flat angles P-C4'-P energy: -27.405 tors. eta vs tors. theta energy: -26.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -311.105477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.105477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.105477 (E_RNA) where: Base-Base interactions energy: -156.545 where: short stacking energy: -67.492 Base-Backbone interact. energy: -1.194 local terms energy: -153.366360 where: bonds (distance) C4'-P energy: -42.191 bonds (distance) P-C4' energy: -37.049 flat angles C4'-P-C4' energy: -39.988 flat angles P-C4'-P energy: -25.682 tors. eta vs tors. theta energy: -8.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -247.812495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.812495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.812495 (E_RNA) where: Base-Base interactions energy: -125.417 where: short stacking energy: -62.125 Base-Backbone interact. energy: 0.146 local terms energy: -122.541947 where: bonds (distance) C4'-P energy: -37.099 bonds (distance) P-C4' energy: -31.146 flat angles C4'-P-C4' energy: -27.328 flat angles P-C4'-P energy: -20.010 tors. eta vs tors. theta energy: -6.960 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: 7 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -164.195825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.195825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.195825 (E_RNA) where: Base-Base interactions energy: -45.262 where: short stacking energy: -45.662 Base-Backbone interact. energy: -0.894 local terms energy: -118.040458 where: bonds (distance) C4'-P energy: -26.561 bonds (distance) P-C4' energy: -35.058 flat angles C4'-P-C4' energy: -32.287 flat angles P-C4'-P energy: -23.367 tors. eta vs tors. theta energy: -0.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -717.373560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.373560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.373560 (E_RNA) where: Base-Base interactions energy: -488.353 where: short stacking energy: -211.356 Base-Backbone interact. energy: -0.069 local terms energy: -228.951546 where: bonds (distance) C4'-P energy: -41.356 bonds (distance) P-C4' energy: -38.606 flat angles C4'-P-C4' energy: -47.923 flat angles P-C4'-P energy: -33.052 tors. eta vs tors. theta energy: -68.015 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: 2, replica: 3 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -692.885024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.885024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.885024 (E_RNA) where: Base-Base interactions energy: -487.219 where: short stacking energy: -202.257 Base-Backbone interact. energy: -1.081 local terms energy: -204.585568 where: bonds (distance) C4'-P energy: -39.442 bonds (distance) P-C4' energy: -35.805 flat angles C4'-P-C4' energy: -44.676 flat angles P-C4'-P energy: -29.081 tors. eta vs tors. theta energy: -55.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -680.685004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.685004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.685004 (E_RNA) where: Base-Base interactions energy: -462.813 where: short stacking energy: -190.058 Base-Backbone interact. energy: -0.619 local terms energy: -217.253236 where: bonds (distance) C4'-P energy: -39.753 bonds (distance) P-C4' energy: -40.382 flat angles C4'-P-C4' energy: -40.663 flat angles P-C4'-P energy: -36.913 tors. eta vs tors. theta energy: -59.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -643.726515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.726515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.726515 (E_RNA) where: Base-Base interactions energy: -424.072 where: short stacking energy: -177.066 Base-Backbone interact. energy: -0.180 local terms energy: -219.474374 where: bonds (distance) C4'-P energy: -39.175 bonds (distance) P-C4' energy: -42.795 flat angles C4'-P-C4' energy: -46.943 flat angles P-C4'-P energy: -31.509 tors. eta vs tors. theta energy: -59.053 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: 6 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -612.933441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.933441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.933441 (E_RNA) where: Base-Base interactions energy: -419.613 where: short stacking energy: -184.562 Base-Backbone interact. energy: -0.111 local terms energy: -193.209168 where: bonds (distance) C4'-P energy: -30.818 bonds (distance) P-C4' energy: -34.853 flat angles C4'-P-C4' energy: -42.477 flat angles P-C4'-P energy: -24.995 tors. eta vs tors. theta energy: -60.065 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: 4 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -504.009609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.009609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.009609 (E_RNA) where: Base-Base interactions energy: -317.945 where: short stacking energy: -146.453 Base-Backbone interact. energy: -0.963 local terms energy: -185.100921 where: bonds (distance) C4'-P energy: -34.678 bonds (distance) P-C4' energy: -39.394 flat angles C4'-P-C4' energy: -38.177 flat angles P-C4'-P energy: -29.913 tors. eta vs tors. theta energy: -42.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -413.081721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.081721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.081721 (E_RNA) where: Base-Base interactions energy: -244.369 where: short stacking energy: -124.893 Base-Backbone interact. energy: -1.659 local terms energy: -167.053329 where: bonds (distance) C4'-P energy: -29.256 bonds (distance) P-C4' energy: -38.344 flat angles C4'-P-C4' energy: -39.840 flat angles P-C4'-P energy: -31.319 tors. eta vs tors. theta energy: -28.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -291.304018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.304018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.304018 (E_RNA) where: Base-Base interactions energy: -139.967 where: short stacking energy: -84.889 Base-Backbone interact. energy: -0.000 local terms energy: -151.336621 where: bonds (distance) C4'-P energy: -40.122 bonds (distance) P-C4' energy: -36.998 flat angles C4'-P-C4' energy: -35.671 flat angles P-C4'-P energy: -24.343 tors. eta vs tors. theta energy: -14.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -216.673101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.673101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.673101 (E_RNA) where: Base-Base interactions energy: -82.085 where: short stacking energy: -56.494 Base-Backbone interact. energy: -0.600 local terms energy: -133.988809 where: bonds (distance) C4'-P energy: -37.925 bonds (distance) P-C4' energy: -45.229 flat angles C4'-P-C4' energy: -25.968 flat angles P-C4'-P energy: -19.850 tors. eta vs tors. theta energy: -5.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -178.819741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.819741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.819741 (E_RNA) where: Base-Base interactions energy: -70.296 where: short stacking energy: -51.638 Base-Backbone interact. energy: 2.880 local terms energy: -111.403339 where: bonds (distance) C4'-P energy: -37.568 bonds (distance) P-C4' energy: -28.233 flat angles C4'-P-C4' energy: -29.310 flat angles P-C4'-P energy: -18.686 tors. eta vs tors. theta energy: 2.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -719.392718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.392718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.392718 (E_RNA) where: Base-Base interactions energy: -492.489 where: short stacking energy: -209.538 Base-Backbone interact. energy: 0.488 local terms energy: -227.391673 where: bonds (distance) C4'-P energy: -43.088 bonds (distance) P-C4' energy: -40.102 flat angles C4'-P-C4' energy: -47.106 flat angles P-C4'-P energy: -34.640 tors. eta vs tors. theta energy: -62.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -684.969639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.969639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.969639 (E_RNA) where: Base-Base interactions energy: -468.956 where: short stacking energy: -200.850 Base-Backbone interact. energy: -0.256 local terms energy: -215.757177 where: bonds (distance) C4'-P energy: -39.767 bonds (distance) P-C4' energy: -36.859 flat angles C4'-P-C4' energy: -46.562 flat angles P-C4'-P energy: -29.121 tors. eta vs tors. theta energy: -63.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -668.174307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.174307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.174307 (E_RNA) where: Base-Base interactions energy: -441.288 where: short stacking energy: -200.829 Base-Backbone interact. energy: -0.197 local terms energy: -226.689665 where: bonds (distance) C4'-P energy: -36.854 bonds (distance) P-C4' energy: -44.629 flat angles C4'-P-C4' energy: -48.327 flat angles P-C4'-P energy: -32.357 tors. eta vs tors. theta energy: -64.522 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: 5 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -678.945800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.945800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.945800 (E_RNA) where: Base-Base interactions energy: -460.249 where: short stacking energy: -192.969 Base-Backbone interact. energy: -0.504 local terms energy: -218.192824 where: bonds (distance) C4'-P energy: -40.720 bonds (distance) P-C4' energy: -45.227 flat angles C4'-P-C4' energy: -45.928 flat angles P-C4'-P energy: -27.753 tors. eta vs tors. theta energy: -58.564 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: 6 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -606.027965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.027965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.027965 (E_RNA) where: Base-Base interactions energy: -396.217 where: short stacking energy: -184.794 Base-Backbone interact. energy: -0.119 local terms energy: -209.692103 where: bonds (distance) C4'-P energy: -38.966 bonds (distance) P-C4' energy: -32.155 flat angles C4'-P-C4' energy: -47.739 flat angles P-C4'-P energy: -27.882 tors. eta vs tors. theta energy: -62.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -532.486016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.486016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.486016 (E_RNA) where: Base-Base interactions energy: -334.169 where: short stacking energy: -152.899 Base-Backbone interact. energy: -1.597 local terms energy: -196.720312 where: bonds (distance) C4'-P energy: -40.332 bonds (distance) P-C4' energy: -40.270 flat angles C4'-P-C4' energy: -39.355 flat angles P-C4'-P energy: -27.662 tors. eta vs tors. theta energy: -49.101 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: 10 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -383.471685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.471685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.471685 (E_RNA) where: Base-Base interactions energy: -226.483 where: short stacking energy: -118.741 Base-Backbone interact. energy: 3.599 local terms energy: -160.588007 where: bonds (distance) C4'-P energy: -34.161 bonds (distance) P-C4' energy: -35.474 flat angles C4'-P-C4' energy: -43.595 flat angles P-C4'-P energy: -18.926 tors. eta vs tors. theta energy: -28.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -262.599253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.599253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.599253 (E_RNA) where: Base-Base interactions energy: -149.948 where: short stacking energy: -95.053 Base-Backbone interact. energy: -0.154 local terms energy: -112.497093 where: bonds (distance) C4'-P energy: -33.597 bonds (distance) P-C4' energy: -30.855 flat angles C4'-P-C4' energy: -23.078 flat angles P-C4'-P energy: -19.135 tors. eta vs tors. theta energy: -5.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -197.621570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.621570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.621570 (E_RNA) where: Base-Base interactions energy: -80.618 where: short stacking energy: -49.722 Base-Backbone interact. energy: -0.973 local terms energy: -116.030521 where: bonds (distance) C4'-P energy: -38.388 bonds (distance) P-C4' energy: -40.006 flat angles C4'-P-C4' energy: -25.214 flat angles P-C4'-P energy: -10.376 tors. eta vs tors. theta energy: -2.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -180.994897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.994897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.994897 (E_RNA) where: Base-Base interactions energy: -66.511 where: short stacking energy: -50.065 Base-Backbone interact. energy: -0.657 local terms energy: -113.826023 where: bonds (distance) C4'-P energy: -35.773 bonds (distance) P-C4' energy: -34.591 flat angles C4'-P-C4' energy: -28.285 flat angles P-C4'-P energy: -20.704 tors. eta vs tors. theta energy: 5.527 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: 1, replica: 9 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -708.072716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.072716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.072716 (E_RNA) where: Base-Base interactions energy: -483.124 where: short stacking energy: -220.011 Base-Backbone interact. energy: -0.089 local terms energy: -224.859643 where: bonds (distance) C4'-P energy: -42.870 bonds (distance) P-C4' energy: -41.054 flat angles C4'-P-C4' energy: -41.823 flat angles P-C4'-P energy: -33.887 tors. eta vs tors. theta energy: -65.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -693.824087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.824087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.824087 (E_RNA) where: Base-Base interactions energy: -461.717 where: short stacking energy: -204.509 Base-Backbone interact. energy: -0.028 local terms energy: -232.079633 where: bonds (distance) C4'-P energy: -37.824 bonds (distance) P-C4' energy: -43.766 flat angles C4'-P-C4' energy: -49.107 flat angles P-C4'-P energy: -35.015 tors. eta vs tors. theta energy: -66.367 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: 3, replica: 3 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -686.406462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.406462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.406462 (E_RNA) where: Base-Base interactions energy: -479.872 where: short stacking energy: -199.146 Base-Backbone interact. energy: 0.700 local terms energy: -207.234519 where: bonds (distance) C4'-P energy: -41.926 bonds (distance) P-C4' energy: -32.412 flat angles C4'-P-C4' energy: -44.555 flat angles P-C4'-P energy: -22.915 tors. eta vs tors. theta energy: -65.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -664.796376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.796376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.796376 (E_RNA) where: Base-Base interactions energy: -452.143 where: short stacking energy: -197.172 Base-Backbone interact. energy: 0.364 local terms energy: -213.017895 where: bonds (distance) C4'-P energy: -40.676 bonds (distance) P-C4' energy: -39.597 flat angles C4'-P-C4' energy: -42.813 flat angles P-C4'-P energy: -26.381 tors. eta vs tors. theta energy: -63.550 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: 233 Temperature: 1.100000 Total energy: -618.299508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.299508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.299508 (E_RNA) where: Base-Base interactions energy: -418.779 where: short stacking energy: -183.012 Base-Backbone interact. energy: -0.251 local terms energy: -199.269648 where: bonds (distance) C4'-P energy: -42.561 bonds (distance) P-C4' energy: -34.046 flat angles C4'-P-C4' energy: -39.100 flat angles P-C4'-P energy: -29.160 tors. eta vs tors. theta energy: -54.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -535.471118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.471118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.471118 (E_RNA) where: Base-Base interactions energy: -350.097 where: short stacking energy: -157.664 Base-Backbone interact. energy: -0.375 local terms energy: -184.998997 where: bonds (distance) C4'-P energy: -40.680 bonds (distance) P-C4' energy: -35.245 flat angles C4'-P-C4' energy: -40.646 flat angles P-C4'-P energy: -23.586 tors. eta vs tors. theta energy: -44.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -405.235126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.235126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.235126 (E_RNA) where: Base-Base interactions energy: -249.540 where: short stacking energy: -118.363 Base-Backbone interact. energy: 0.789 local terms energy: -156.484747 where: bonds (distance) C4'-P energy: -21.874 bonds (distance) P-C4' energy: -36.734 flat angles C4'-P-C4' energy: -36.801 flat angles P-C4'-P energy: -28.355 tors. eta vs tors. theta energy: -32.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -280.138436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.138436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.138436 (E_RNA) where: Base-Base interactions energy: -147.735 where: short stacking energy: -82.902 Base-Backbone interact. energy: -1.414 local terms energy: -130.989414 where: bonds (distance) C4'-P energy: -28.444 bonds (distance) P-C4' energy: -33.827 flat angles C4'-P-C4' energy: -34.775 flat angles P-C4'-P energy: -24.149 tors. eta vs tors. theta energy: -9.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -198.766181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.766181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.766181 (E_RNA) where: Base-Base interactions energy: -74.658 where: short stacking energy: -61.026 Base-Backbone interact. energy: -0.588 local terms energy: -123.519874 where: bonds (distance) C4'-P energy: -39.982 bonds (distance) P-C4' energy: -35.053 flat angles C4'-P-C4' energy: -28.393 flat angles P-C4'-P energy: -19.059 tors. eta vs tors. theta energy: -1.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -190.917275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.917275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.917275 (E_RNA) where: Base-Base interactions energy: -68.049 where: short stacking energy: -52.819 Base-Backbone interact. energy: 0.087 local terms energy: -122.954797 where: bonds (distance) C4'-P energy: -23.481 bonds (distance) P-C4' energy: -39.928 flat angles C4'-P-C4' energy: -31.641 flat angles P-C4'-P energy: -21.617 tors. eta vs tors. theta energy: -6.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -707.517392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.517392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.517392 (E_RNA) where: Base-Base interactions energy: -487.573 where: short stacking energy: -209.545 Base-Backbone interact. energy: 0.611 local terms energy: -220.555187 where: bonds (distance) C4'-P energy: -38.447 bonds (distance) P-C4' energy: -41.985 flat angles C4'-P-C4' energy: -45.053 flat angles P-C4'-P energy: -28.721 tors. eta vs tors. theta energy: -66.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -695.892272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.892272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.892272 (E_RNA) where: Base-Base interactions energy: -458.438 where: short stacking energy: -202.644 Base-Backbone interact. energy: -1.046 local terms energy: -236.407623 where: bonds (distance) C4'-P energy: -43.430 bonds (distance) P-C4' energy: -47.072 flat angles C4'-P-C4' energy: -46.008 flat angles P-C4'-P energy: -32.205 tors. eta vs tors. theta energy: -67.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -666.278131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.278131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.278131 (E_RNA) where: Base-Base interactions energy: -450.259 where: short stacking energy: -181.229 Base-Backbone interact. energy: 0.111 local terms energy: -216.130181 where: bonds (distance) C4'-P energy: -36.085 bonds (distance) P-C4' energy: -39.958 flat angles C4'-P-C4' energy: -45.020 flat angles P-C4'-P energy: -32.525 tors. eta vs tors. theta energy: -62.543 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: 5 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -653.115713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.115713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.115713 (E_RNA) where: Base-Base interactions energy: -439.731 where: short stacking energy: -190.633 Base-Backbone interact. energy: 1.685 local terms energy: -215.069373 where: bonds (distance) C4'-P energy: -38.393 bonds (distance) P-C4' energy: -43.950 flat angles C4'-P-C4' energy: -39.900 flat angles P-C4'-P energy: -33.653 tors. eta vs tors. theta energy: -59.174 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: 5, replica: 6 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -629.111910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.111910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.111910 (E_RNA) where: Base-Base interactions energy: -436.518 where: short stacking energy: -181.601 Base-Backbone interact. energy: -1.523 local terms energy: -191.071091 where: bonds (distance) C4'-P energy: -28.374 bonds (distance) P-C4' energy: -32.888 flat angles C4'-P-C4' energy: -44.290 flat angles P-C4'-P energy: -30.143 tors. eta vs tors. theta energy: -55.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -564.338911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.338911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.338911 (E_RNA) where: Base-Base interactions energy: -365.241 where: short stacking energy: -166.605 Base-Backbone interact. energy: -0.465 local terms energy: -198.632847 where: bonds (distance) C4'-P energy: -40.923 bonds (distance) P-C4' energy: -31.987 flat angles C4'-P-C4' energy: -46.424 flat angles P-C4'-P energy: -27.081 tors. eta vs tors. theta energy: -52.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -386.839477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.839477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.839477 (E_RNA) where: Base-Base interactions energy: -230.694 where: short stacking energy: -117.423 Base-Backbone interact. energy: 1.041 local terms energy: -157.186658 where: bonds (distance) C4'-P energy: -38.295 bonds (distance) P-C4' energy: -37.855 flat angles C4'-P-C4' energy: -36.397 flat angles P-C4'-P energy: -16.075 tors. eta vs tors. theta energy: -28.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -276.557772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.557772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.557772 (E_RNA) where: Base-Base interactions energy: -138.255 where: short stacking energy: -80.094 Base-Backbone interact. energy: -0.352 local terms energy: -137.951571 where: bonds (distance) C4'-P energy: -38.413 bonds (distance) P-C4' energy: -35.610 flat angles C4'-P-C4' energy: -31.119 flat angles P-C4'-P energy: -18.987 tors. eta vs tors. theta energy: -13.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -187.848240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.848240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.848240 (E_RNA) where: Base-Base interactions energy: -64.798 where: short stacking energy: -64.489 Base-Backbone interact. energy: -0.390 local terms energy: -122.660330 where: bonds (distance) C4'-P energy: -35.168 bonds (distance) P-C4' energy: -33.290 flat angles C4'-P-C4' energy: -33.206 flat angles P-C4'-P energy: -20.644 tors. eta vs tors. theta energy: -0.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -193.771323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.771323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.771323 (E_RNA) where: Base-Base interactions energy: -95.840 where: short stacking energy: -68.488 Base-Backbone interact. energy: -0.745 local terms energy: -97.186198 where: bonds (distance) C4'-P energy: -29.521 bonds (distance) P-C4' energy: -34.603 flat angles C4'-P-C4' energy: -26.223 flat angles P-C4'-P energy: -12.186 tors. eta vs tors. theta energy: 5.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -711.365450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.365450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.365450 (E_RNA) where: Base-Base interactions energy: -489.853 where: short stacking energy: -221.636 Base-Backbone interact. energy: -0.095 local terms energy: -221.417137 where: bonds (distance) C4'-P energy: -37.899 bonds (distance) P-C4' energy: -36.326 flat angles C4'-P-C4' energy: -49.810 flat angles P-C4'-P energy: -29.238 tors. eta vs tors. theta energy: -68.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -687.110156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.110156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.110156 (E_RNA) where: Base-Base interactions energy: -460.787 where: short stacking energy: -203.981 Base-Backbone interact. energy: -0.826 local terms energy: -225.496679 where: bonds (distance) C4'-P energy: -40.458 bonds (distance) P-C4' energy: -38.429 flat angles C4'-P-C4' energy: -48.098 flat angles P-C4'-P energy: -34.824 tors. eta vs tors. theta energy: -63.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -673.997102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.997102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.997102 (E_RNA) where: Base-Base interactions energy: -462.724 where: short stacking energy: -196.097 Base-Backbone interact. energy: -0.793 local terms energy: -210.480191 where: bonds (distance) C4'-P energy: -35.646 bonds (distance) P-C4' energy: -49.365 flat angles C4'-P-C4' energy: -48.414 flat angles P-C4'-P energy: -16.807 tors. eta vs tors. theta energy: -60.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -671.383641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.383641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.383641 (E_RNA) where: Base-Base interactions energy: -443.666 where: short stacking energy: -198.591 Base-Backbone interact. energy: -1.113 local terms energy: -226.604520 where: bonds (distance) C4'-P energy: -44.113 bonds (distance) P-C4' energy: -36.188 flat angles C4'-P-C4' energy: -45.690 flat angles P-C4'-P energy: -34.861 tors. eta vs tors. theta energy: -65.752 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: 6 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -626.403128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.403128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.403128 (E_RNA) where: Base-Base interactions energy: -423.219 where: short stacking energy: -189.283 Base-Backbone interact. energy: -0.072 local terms energy: -203.112244 where: bonds (distance) C4'-P energy: -33.199 bonds (distance) P-C4' energy: -40.282 flat angles C4'-P-C4' energy: -44.443 flat angles P-C4'-P energy: -34.522 tors. eta vs tors. theta energy: -50.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -539.562006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.562006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.562006 (E_RNA) where: Base-Base interactions energy: -363.449 where: short stacking energy: -155.561 Base-Backbone interact. energy: -0.441 local terms energy: -175.671935 where: bonds (distance) C4'-P energy: -24.160 bonds (distance) P-C4' energy: -31.665 flat angles C4'-P-C4' energy: -38.565 flat angles P-C4'-P energy: -32.623 tors. eta vs tors. theta energy: -48.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -399.090470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.090470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.090470 (E_RNA) where: Base-Base interactions energy: -250.079 where: short stacking energy: -132.259 Base-Backbone interact. energy: 0.126 local terms energy: -149.137464 where: bonds (distance) C4'-P energy: -32.067 bonds (distance) P-C4' energy: -40.104 flat angles C4'-P-C4' energy: -28.633 flat angles P-C4'-P energy: -23.686 tors. eta vs tors. theta energy: -24.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -205.333558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.333558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.333558 (E_RNA) where: Base-Base interactions energy: -89.682 where: short stacking energy: -70.336 Base-Backbone interact. energy: -1.199 local terms energy: -114.452887 where: bonds (distance) C4'-P energy: -36.208 bonds (distance) P-C4' energy: -42.332 flat angles C4'-P-C4' energy: -25.528 flat angles P-C4'-P energy: -16.437 tors. eta vs tors. theta energy: 6.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -276.339832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.339832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.339832 (E_RNA) where: Base-Base interactions energy: -140.281 where: short stacking energy: -80.361 Base-Backbone interact. energy: -0.308 local terms energy: -135.750773 where: bonds (distance) C4'-P energy: -31.812 bonds (distance) P-C4' energy: -40.247 flat angles C4'-P-C4' energy: -40.626 flat angles P-C4'-P energy: -12.673 tors. eta vs tors. theta energy: -10.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -174.472074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.472074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.472074 (E_RNA) where: Base-Base interactions energy: -61.779 where: short stacking energy: -51.291 Base-Backbone interact. energy: -1.537 local terms energy: -111.155918 where: bonds (distance) C4'-P energy: -39.498 bonds (distance) P-C4' energy: -36.361 flat angles C4'-P-C4' energy: -25.522 flat angles P-C4'-P energy: -14.527 tors. eta vs tors. theta energy: 4.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -700.009092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.009092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.009092 (E_RNA) where: Base-Base interactions energy: -464.126 where: short stacking energy: -203.399 Base-Backbone interact. energy: -0.285 local terms energy: -235.598014 where: bonds (distance) C4'-P energy: -45.090 bonds (distance) P-C4' energy: -45.688 flat angles C4'-P-C4' energy: -47.394 flat angles P-C4'-P energy: -35.902 tors. eta vs tors. theta energy: -61.523 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: 9 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -696.228043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.228043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.228043 (E_RNA) where: Base-Base interactions energy: -474.843 where: short stacking energy: -193.579 Base-Backbone interact. energy: 0.903 local terms energy: -222.287251 where: bonds (distance) C4'-P energy: -40.561 bonds (distance) P-C4' energy: -41.651 flat angles C4'-P-C4' energy: -47.229 flat angles P-C4'-P energy: -35.818 tors. eta vs tors. theta energy: -57.029 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: 3, replica: 3 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -683.420749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.420749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.420749 (E_RNA) where: Base-Base interactions energy: -469.729 where: short stacking energy: -197.998 Base-Backbone interact. energy: 2.325 local terms energy: -216.016341 where: bonds (distance) C4'-P energy: -35.421 bonds (distance) P-C4' energy: -44.080 flat angles C4'-P-C4' energy: -45.107 flat angles P-C4'-P energy: -30.574 tors. eta vs tors. theta energy: -60.835 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: 5 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -650.137403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.137403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.137403 (E_RNA) where: Base-Base interactions energy: -441.169 where: short stacking energy: -191.560 Base-Backbone interact. energy: 0.816 local terms energy: -209.784531 where: bonds (distance) C4'-P energy: -34.078 bonds (distance) P-C4' energy: -39.699 flat angles C4'-P-C4' energy: -46.862 flat angles P-C4'-P energy: -32.847 tors. eta vs tors. theta energy: -56.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -618.661496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.661496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.661496 (E_RNA) where: Base-Base interactions energy: -420.307 where: short stacking energy: -178.632 Base-Backbone interact. energy: -0.357 local terms energy: -197.997885 where: bonds (distance) C4'-P energy: -39.342 bonds (distance) P-C4' energy: -39.492 flat angles C4'-P-C4' energy: -32.143 flat angles P-C4'-P energy: -29.419 tors. eta vs tors. theta energy: -57.602 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: 4 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -567.984512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.984512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.984512 (E_RNA) where: Base-Base interactions energy: -383.167 where: short stacking energy: -171.995 Base-Backbone interact. energy: -0.555 local terms energy: -184.262008 where: bonds (distance) C4'-P energy: -35.592 bonds (distance) P-C4' energy: -33.804 flat angles C4'-P-C4' energy: -38.721 flat angles P-C4'-P energy: -26.495 tors. eta vs tors. theta energy: -49.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -406.051651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.051651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.051651 (E_RNA) where: Base-Base interactions energy: -250.255 where: short stacking energy: -135.769 Base-Backbone interact. energy: -0.389 local terms energy: -155.408266 where: bonds (distance) C4'-P energy: -32.612 bonds (distance) P-C4' energy: -35.550 flat angles C4'-P-C4' energy: -36.013 flat angles P-C4'-P energy: -20.844 tors. eta vs tors. theta energy: -30.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -212.784291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.784291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.784291 (E_RNA) where: Base-Base interactions energy: -89.152 where: short stacking energy: -48.460 Base-Backbone interact. energy: -0.992 local terms energy: -122.640098 where: bonds (distance) C4'-P energy: -40.011 bonds (distance) P-C4' energy: -37.041 flat angles C4'-P-C4' energy: -29.458 flat angles P-C4'-P energy: -16.765 tors. eta vs tors. theta energy: 0.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -186.954309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.954309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.954309 (E_RNA) where: Base-Base interactions energy: -85.171 where: short stacking energy: -49.578 Base-Backbone interact. energy: -0.544 local terms energy: -101.239744 where: bonds (distance) C4'-P energy: -27.930 bonds (distance) P-C4' energy: -25.197 flat angles C4'-P-C4' energy: -31.082 flat angles P-C4'-P energy: -20.818 tors. eta vs tors. theta energy: 3.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -264.950073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.950073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.950073 (E_RNA) where: Base-Base interactions energy: -150.130 where: short stacking energy: -71.909 Base-Backbone interact. energy: -0.788 local terms energy: -114.031789 where: bonds (distance) C4'-P energy: -29.483 bonds (distance) P-C4' energy: -25.778 flat angles C4'-P-C4' energy: -30.135 flat angles P-C4'-P energy: -18.251 tors. eta vs tors. theta energy: -10.386 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: 1, replica: 1 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -705.604882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.604882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.604882 (E_RNA) where: Base-Base interactions energy: -478.697 where: short stacking energy: -218.486 Base-Backbone interact. energy: -0.396 local terms energy: -226.511720 where: bonds (distance) C4'-P energy: -33.810 bonds (distance) P-C4' energy: -39.333 flat angles C4'-P-C4' energy: -51.927 flat angles P-C4'-P energy: -38.378 tors. eta vs tors. theta energy: -63.064 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: 3 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -692.897008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.897008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.897008 (E_RNA) where: Base-Base interactions energy: -470.363 where: short stacking energy: -203.356 Base-Backbone interact. energy: -1.001 local terms energy: -221.533064 where: bonds (distance) C4'-P energy: -42.812 bonds (distance) P-C4' energy: -41.288 flat angles C4'-P-C4' energy: -38.381 flat angles P-C4'-P energy: -33.016 tors. eta vs tors. theta energy: -66.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -665.694621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.694621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.694621 (E_RNA) where: Base-Base interactions energy: -449.132 where: short stacking energy: -182.728 Base-Backbone interact. energy: -0.110 local terms energy: -216.452161 where: bonds (distance) C4'-P energy: -43.397 bonds (distance) P-C4' energy: -41.143 flat angles C4'-P-C4' energy: -46.113 flat angles P-C4'-P energy: -31.617 tors. eta vs tors. theta energy: -54.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -631.422359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.422359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.422359 (E_RNA) where: Base-Base interactions energy: -413.708 where: short stacking energy: -182.286 Base-Backbone interact. energy: 1.478 local terms energy: -219.192350 where: bonds (distance) C4'-P energy: -44.194 bonds (distance) P-C4' energy: -42.023 flat angles C4'-P-C4' energy: -38.122 flat angles P-C4'-P energy: -29.324 tors. eta vs tors. theta energy: -65.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -653.033253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.033253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.033253 (E_RNA) where: Base-Base interactions energy: -456.951 where: short stacking energy: -191.772 Base-Backbone interact. energy: -0.050 local terms energy: -196.031704 where: bonds (distance) C4'-P energy: -32.558 bonds (distance) P-C4' energy: -36.741 flat angles C4'-P-C4' energy: -38.204 flat angles P-C4'-P energy: -33.601 tors. eta vs tors. theta energy: -54.928 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: 237 Temperature: 1.150000 Total energy: -563.727255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.727255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.727255 (E_RNA) where: Base-Base interactions energy: -385.278 where: short stacking energy: -172.287 Base-Backbone interact. energy: -0.644 local terms energy: -177.805395 where: bonds (distance) C4'-P energy: -32.127 bonds (distance) P-C4' energy: -33.075 flat angles C4'-P-C4' energy: -28.486 flat angles P-C4'-P energy: -27.074 tors. eta vs tors. theta energy: -57.043 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: 10 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -384.203820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.203820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.203820 (E_RNA) where: Base-Base interactions energy: -228.158 where: short stacking energy: -105.914 Base-Backbone interact. energy: 3.663 local terms energy: -159.709365 where: bonds (distance) C4'-P energy: -30.690 bonds (distance) P-C4' energy: -41.249 flat angles C4'-P-C4' energy: -34.067 flat angles P-C4'-P energy: -28.532 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: 8, replica: 8 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -219.404104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.404104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.404104 (E_RNA) where: Base-Base interactions energy: -83.138 where: short stacking energy: -53.163 Base-Backbone interact. energy: -0.068 local terms energy: -136.197899 where: bonds (distance) C4'-P energy: -37.098 bonds (distance) P-C4' energy: -42.698 flat angles C4'-P-C4' energy: -30.419 flat angles P-C4'-P energy: -19.080 tors. eta vs tors. theta energy: -6.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -192.502816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.502816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.502816 (E_RNA) where: Base-Base interactions energy: -70.188 where: short stacking energy: -47.265 Base-Backbone interact. energy: -0.381 local terms energy: -121.934386 where: bonds (distance) C4'-P energy: -33.541 bonds (distance) P-C4' energy: -31.806 flat angles C4'-P-C4' energy: -25.814 flat angles P-C4'-P energy: -29.494 tors. eta vs tors. theta energy: -1.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -239.126632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.126632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.126632 (E_RNA) where: Base-Base interactions energy: -115.657 where: short stacking energy: -73.965 Base-Backbone interact. energy: -0.638 local terms energy: -122.831712 where: bonds (distance) C4'-P energy: -28.148 bonds (distance) P-C4' energy: -31.056 flat angles C4'-P-C4' energy: -28.312 flat angles P-C4'-P energy: -19.041 tors. eta vs tors. theta energy: -16.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -692.402092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.402092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.402092 (E_RNA) where: Base-Base interactions energy: -484.238 where: short stacking energy: -189.981 Base-Backbone interact. energy: 0.877 local terms energy: -209.040991 where: bonds (distance) C4'-P energy: -42.537 bonds (distance) P-C4' energy: -36.205 flat angles C4'-P-C4' energy: -45.260 flat angles P-C4'-P energy: -30.037 tors. eta vs tors. theta energy: -55.003 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: 1 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -706.799396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.799396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.799396 (E_RNA) where: Base-Base interactions energy: -491.306 where: short stacking energy: -219.960 Base-Backbone interact. energy: -0.084 local terms energy: -215.408867 where: bonds (distance) C4'-P energy: -36.087 bonds (distance) P-C4' energy: -36.370 flat angles C4'-P-C4' energy: -51.848 flat angles P-C4'-P energy: -30.301 tors. eta vs tors. theta energy: -60.803 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: 238 Temperature: 1.000000 Total energy: -673.026617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.026617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.026617 (E_RNA) where: Base-Base interactions energy: -463.651 where: short stacking energy: -186.450 Base-Backbone interact. energy: -0.140 local terms energy: -209.235653 where: bonds (distance) C4'-P energy: -37.359 bonds (distance) P-C4' energy: -33.944 flat angles C4'-P-C4' energy: -45.986 flat angles P-C4'-P energy: -35.379 tors. eta vs tors. theta energy: -56.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -627.926317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.926317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.926317 (E_RNA) where: Base-Base interactions energy: -427.415 where: short stacking energy: -188.426 Base-Backbone interact. energy: -0.740 local terms energy: -199.770691 where: bonds (distance) C4'-P energy: -29.660 bonds (distance) P-C4' energy: -37.304 flat angles C4'-P-C4' energy: -43.368 flat angles P-C4'-P energy: -35.380 tors. eta vs tors. theta energy: -54.059 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: 5 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -660.148709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.148709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.148709 (E_RNA) where: Base-Base interactions energy: -454.718 where: short stacking energy: -184.171 Base-Backbone interact. energy: 0.441 local terms energy: -205.872531 where: bonds (distance) C4'-P energy: -35.550 bonds (distance) P-C4' energy: -39.870 flat angles C4'-P-C4' energy: -41.322 flat angles P-C4'-P energy: -33.441 tors. eta vs tors. theta energy: -55.690 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: 6, replica: 4 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -501.246989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.246989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.246989 (E_RNA) where: Base-Base interactions energy: -313.126 where: short stacking energy: -148.999 Base-Backbone interact. energy: 0.777 local terms energy: -188.897693 where: bonds (distance) C4'-P energy: -38.672 bonds (distance) P-C4' energy: -40.722 flat angles C4'-P-C4' energy: -43.711 flat angles P-C4'-P energy: -26.128 tors. eta vs tors. theta energy: -39.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -391.657420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.657420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.657420 (E_RNA) where: Base-Base interactions energy: -230.143 where: short stacking energy: -106.156 Base-Backbone interact. energy: -0.472 local terms energy: -161.042419 where: bonds (distance) C4'-P energy: -34.879 bonds (distance) P-C4' energy: -43.254 flat angles C4'-P-C4' energy: -42.012 flat angles P-C4'-P energy: -20.850 tors. eta vs tors. theta energy: -20.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -220.933362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.933362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.933362 (E_RNA) where: Base-Base interactions energy: -89.942 where: short stacking energy: -67.201 Base-Backbone interact. energy: -1.314 local terms energy: -129.677340 where: bonds (distance) C4'-P energy: -34.832 bonds (distance) P-C4' energy: -37.486 flat angles C4'-P-C4' energy: -37.791 flat angles P-C4'-P energy: -19.209 tors. eta vs tors. theta energy: -0.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -253.795772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.795772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.795772 (E_RNA) where: Base-Base interactions energy: -130.565 where: short stacking energy: -68.796 Base-Backbone interact. energy: -2.801 local terms energy: -120.429283 where: bonds (distance) C4'-P energy: -37.108 bonds (distance) P-C4' energy: -38.111 flat angles C4'-P-C4' energy: -25.737 flat angles P-C4'-P energy: -16.377 tors. eta vs tors. theta energy: -3.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -190.267540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.267540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.267540 (E_RNA) where: Base-Base interactions energy: -85.336 where: short stacking energy: -69.931 Base-Backbone interact. energy: 0.558 local terms energy: -105.489445 where: bonds (distance) C4'-P energy: -30.679 bonds (distance) P-C4' energy: -19.059 flat angles C4'-P-C4' energy: -27.707 flat angles P-C4'-P energy: -29.143 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: 3 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -689.574089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.574089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.574089 (E_RNA) where: Base-Base interactions energy: -471.703 where: short stacking energy: -198.523 Base-Backbone interact. energy: -0.102 local terms energy: -217.769595 where: bonds (distance) C4'-P energy: -45.627 bonds (distance) P-C4' energy: -41.449 flat angles C4'-P-C4' energy: -42.987 flat angles P-C4'-P energy: -33.028 tors. eta vs tors. theta energy: -54.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -684.564572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.564572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.564572 (E_RNA) where: Base-Base interactions energy: -469.270 where: short stacking energy: -194.041 Base-Backbone interact. energy: 3.282 local terms energy: -218.576800 where: bonds (distance) C4'-P energy: -40.798 bonds (distance) P-C4' energy: -34.704 flat angles C4'-P-C4' energy: -49.515 flat angles P-C4'-P energy: -33.531 tors. eta vs tors. theta energy: -60.029 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: 3, replica: 1 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -686.506571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.506571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.506571 (E_RNA) where: Base-Base interactions energy: -460.009 where: short stacking energy: -216.389 Base-Backbone interact. energy: -0.277 local terms energy: -226.220769 where: bonds (distance) C4'-P energy: -45.021 bonds (distance) P-C4' energy: -43.826 flat angles C4'-P-C4' energy: -45.844 flat angles P-C4'-P energy: -30.898 tors. eta vs tors. theta energy: -60.632 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: 5 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -670.281069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.281069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.281069 (E_RNA) where: Base-Base interactions energy: -463.232 where: short stacking energy: -192.516 Base-Backbone interact. energy: -0.669 local terms energy: -206.380985 where: bonds (distance) C4'-P energy: -36.525 bonds (distance) P-C4' energy: -37.479 flat angles C4'-P-C4' energy: -42.912 flat angles P-C4'-P energy: -30.724 tors. eta vs tors. theta energy: -58.742 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: 5, replica: 6 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -613.207144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.207144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.207144 (E_RNA) where: Base-Base interactions energy: -423.659 where: short stacking energy: -186.008 Base-Backbone interact. energy: -0.013 local terms energy: -189.535566 where: bonds (distance) C4'-P energy: -36.340 bonds (distance) P-C4' energy: -30.670 flat angles C4'-P-C4' energy: -42.769 flat angles P-C4'-P energy: -25.397 tors. eta vs tors. theta energy: -54.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -495.540953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.540953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.540953 (E_RNA) where: Base-Base interactions energy: -316.221 where: short stacking energy: -140.170 Base-Backbone interact. energy: -1.528 local terms energy: -177.791346 where: bonds (distance) C4'-P energy: -38.897 bonds (distance) P-C4' energy: -34.427 flat angles C4'-P-C4' energy: -36.539 flat angles P-C4'-P energy: -25.796 tors. eta vs tors. theta energy: -42.132 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: 10 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -369.539805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.539805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.539805 (E_RNA) where: Base-Base interactions energy: -218.041 where: short stacking energy: -100.416 Base-Backbone interact. energy: -0.671 local terms energy: -150.827779 where: bonds (distance) C4'-P energy: -35.096 bonds (distance) P-C4' energy: -39.574 flat angles C4'-P-C4' energy: -36.656 flat angles P-C4'-P energy: -24.179 tors. eta vs tors. theta energy: -15.322 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: 2 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -254.664885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.664885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.664885 (E_RNA) where: Base-Base interactions energy: -128.074 where: short stacking energy: -76.416 Base-Backbone interact. energy: 1.838 local terms energy: -128.428450 where: bonds (distance) C4'-P energy: -37.294 bonds (distance) P-C4' energy: -41.116 flat angles C4'-P-C4' energy: -32.594 flat angles P-C4'-P energy: -20.573 tors. eta vs tors. theta energy: 3.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -176.883624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.883624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.883624 (E_RNA) where: Base-Base interactions energy: -48.469 where: short stacking energy: -39.452 Base-Backbone interact. energy: -1.109 local terms energy: -127.306187 where: bonds (distance) C4'-P energy: -43.567 bonds (distance) P-C4' energy: -34.235 flat angles C4'-P-C4' energy: -34.441 flat angles P-C4'-P energy: -21.159 tors. eta vs tors. theta energy: 6.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -195.184857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.184857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.184857 (E_RNA) where: Base-Base interactions energy: -87.467 where: short stacking energy: -60.979 Base-Backbone interact. energy: 0.599 local terms energy: -108.317369 where: bonds (distance) C4'-P energy: -31.090 bonds (distance) P-C4' energy: -38.898 flat angles C4'-P-C4' energy: -32.463 flat angles P-C4'-P energy: -12.239 tors. eta vs tors. theta energy: 6.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -693.811391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.811391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.811391 (E_RNA) where: Base-Base interactions energy: -472.356 where: short stacking energy: -206.377 Base-Backbone interact. energy: -0.192 local terms energy: -221.263385 where: bonds (distance) C4'-P energy: -40.747 bonds (distance) P-C4' energy: -42.207 flat angles C4'-P-C4' energy: -42.287 flat angles P-C4'-P energy: -32.687 tors. eta vs tors. theta energy: -63.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -684.149879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.149879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.149879 (E_RNA) where: Base-Base interactions energy: -468.810 where: short stacking energy: -197.423 Base-Backbone interact. energy: -0.473 local terms energy: -214.867238 where: bonds (distance) C4'-P energy: -39.937 bonds (distance) P-C4' energy: -43.611 flat angles C4'-P-C4' energy: -40.203 flat angles P-C4'-P energy: -31.667 tors. eta vs tors. theta energy: -59.449 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: 5 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -696.371757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.371757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.371757 (E_RNA) where: Base-Base interactions energy: -485.384 where: short stacking energy: -196.938 Base-Backbone interact. energy: -0.384 local terms energy: -210.603803 where: bonds (distance) C4'-P energy: -38.572 bonds (distance) P-C4' energy: -40.542 flat angles C4'-P-C4' energy: -39.746 flat angles P-C4'-P energy: -29.705 tors. eta vs tors. theta energy: -62.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -663.103128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.103128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.103128 (E_RNA) where: Base-Base interactions energy: -441.683 where: short stacking energy: -200.751 Base-Backbone interact. energy: -0.006 local terms energy: -221.413811 where: bonds (distance) C4'-P energy: -41.628 bonds (distance) P-C4' energy: -36.584 flat angles C4'-P-C4' energy: -47.074 flat angles P-C4'-P energy: -33.230 tors. eta vs tors. theta energy: -62.898 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: 6 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -612.461032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.461032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.461032 (E_RNA) where: Base-Base interactions energy: -412.188 where: short stacking energy: -180.942 Base-Backbone interact. energy: -1.033 local terms energy: -199.240552 where: bonds (distance) C4'-P energy: -39.939 bonds (distance) P-C4' energy: -32.953 flat angles C4'-P-C4' energy: -40.893 flat angles P-C4'-P energy: -30.840 tors. eta vs tors. theta energy: -54.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -515.221028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.221028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.221028 (E_RNA) where: Base-Base interactions energy: -328.708 where: short stacking energy: -162.711 Base-Backbone interact. energy: 1.703 local terms energy: -188.215732 where: bonds (distance) C4'-P energy: -33.464 bonds (distance) P-C4' energy: -41.751 flat angles C4'-P-C4' energy: -42.058 flat angles P-C4'-P energy: -20.692 tors. eta vs tors. theta energy: -50.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -326.255768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.255768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.255768 (E_RNA) where: Base-Base interactions energy: -178.461 where: short stacking energy: -91.252 Base-Backbone interact. energy: -0.344 local terms energy: -147.450531 where: bonds (distance) C4'-P energy: -38.440 bonds (distance) P-C4' energy: -37.112 flat angles C4'-P-C4' energy: -34.253 flat angles P-C4'-P energy: -24.587 tors. eta vs tors. theta energy: -13.058 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: 240 Temperature: 1.250000 Total energy: -252.800742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.800742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.800742 (E_RNA) where: Base-Base interactions energy: -115.249 where: short stacking energy: -71.404 Base-Backbone interact. energy: 1.123 local terms energy: -138.674848 where: bonds (distance) C4'-P energy: -32.060 bonds (distance) P-C4' energy: -40.996 flat angles C4'-P-C4' energy: -44.351 flat angles P-C4'-P energy: -17.379 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: 7 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -198.171237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.171237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.171237 (E_RNA) where: Base-Base interactions energy: -70.881 where: short stacking energy: -68.679 Base-Backbone interact. energy: 0.034 local terms energy: -127.323801 where: bonds (distance) C4'-P energy: -45.265 bonds (distance) P-C4' energy: -37.007 flat angles C4'-P-C4' energy: -29.441 flat angles P-C4'-P energy: -11.605 tors. eta vs tors. theta energy: -4.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -193.179247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.179247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.179247 (E_RNA) where: Base-Base interactions energy: -96.217 where: short stacking energy: -61.172 Base-Backbone interact. energy: 0.028 local terms energy: -96.990505 where: bonds (distance) C4'-P energy: -32.853 bonds (distance) P-C4' energy: -36.106 flat angles C4'-P-C4' energy: -12.271 flat angles P-C4'-P energy: -14.282 tors. eta vs tors. theta energy: -1.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -690.827655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.827655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.827655 (E_RNA) where: Base-Base interactions energy: -471.485 where: short stacking energy: -192.290 Base-Backbone interact. energy: -0.133 local terms energy: -219.209690 where: bonds (distance) C4'-P energy: -40.710 bonds (distance) P-C4' energy: -44.917 flat angles C4'-P-C4' energy: -47.770 flat angles P-C4'-P energy: -31.510 tors. eta vs tors. theta energy: -54.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -732.349750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.349750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.349750 (E_RNA) where: Base-Base interactions energy: -509.414 where: short stacking energy: -212.281 Base-Backbone interact. energy: -0.697 local terms energy: -222.238779 where: bonds (distance) C4'-P energy: -37.157 bonds (distance) P-C4' energy: -37.369 flat angles C4'-P-C4' energy: -46.709 flat angles P-C4'-P energy: -32.589 tors. eta vs tors. theta energy: -68.415 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: 3, replica: 3 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -665.807152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.807152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.807152 (E_RNA) where: Base-Base interactions energy: -454.835 where: short stacking energy: -185.570 Base-Backbone interact. energy: -0.265 local terms energy: -210.707258 where: bonds (distance) C4'-P energy: -41.391 bonds (distance) P-C4' energy: -43.649 flat angles C4'-P-C4' energy: -44.864 flat angles P-C4'-P energy: -24.896 tors. eta vs tors. theta energy: -55.907 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: 1 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -667.661416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.661416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.661416 (E_RNA) where: Base-Base interactions energy: -449.120 where: short stacking energy: -200.635 Base-Backbone interact. energy: -0.475 local terms energy: -218.066828 where: bonds (distance) C4'-P energy: -43.257 bonds (distance) P-C4' energy: -41.978 flat angles C4'-P-C4' energy: -44.476 flat angles P-C4'-P energy: -27.378 tors. eta vs tors. theta energy: -60.978 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: 6 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -657.902282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.902282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.902282 (E_RNA) where: Base-Base interactions energy: -443.688 where: short stacking energy: -202.644 Base-Backbone interact. energy: -0.114 local terms energy: -214.100861 where: bonds (distance) C4'-P energy: -43.005 bonds (distance) P-C4' energy: -35.815 flat angles C4'-P-C4' energy: -41.619 flat angles P-C4'-P energy: -32.473 tors. eta vs tors. theta energy: -61.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -517.427622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.427622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.427622 (E_RNA) where: Base-Base interactions energy: -335.232 where: short stacking energy: -162.690 Base-Backbone interact. energy: -0.622 local terms energy: -181.573715 where: bonds (distance) C4'-P energy: -19.781 bonds (distance) P-C4' energy: -44.889 flat angles C4'-P-C4' energy: -44.393 flat angles P-C4'-P energy: -27.593 tors. eta vs tors. theta energy: -44.918 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: 10 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -312.816725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.816725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.816725 (E_RNA) where: Base-Base interactions energy: -182.519 where: short stacking energy: -103.772 Base-Backbone interact. energy: -0.773 local terms energy: -129.525082 where: bonds (distance) C4'-P energy: -35.277 bonds (distance) P-C4' energy: -33.134 flat angles C4'-P-C4' energy: -28.452 flat angles P-C4'-P energy: -13.337 tors. eta vs tors. theta energy: -19.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -262.520662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.520662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.520662 (E_RNA) where: Base-Base interactions energy: -113.707 where: short stacking energy: -75.911 Base-Backbone interact. energy: -1.165 local terms energy: -147.647970 where: bonds (distance) C4'-P energy: -36.400 bonds (distance) P-C4' energy: -48.259 flat angles C4'-P-C4' energy: -31.686 flat angles P-C4'-P energy: -21.447 tors. eta vs tors. theta energy: -9.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -180.235326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.235326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.235326 (E_RNA) where: Base-Base interactions energy: -61.784 where: short stacking energy: -54.301 Base-Backbone interact. energy: 0.127 local terms energy: -118.578410 where: bonds (distance) C4'-P energy: -32.521 bonds (distance) P-C4' energy: -31.114 flat angles C4'-P-C4' energy: -29.865 flat angles P-C4'-P energy: -26.854 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: 8 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -168.544060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.544060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.544060 (E_RNA) where: Base-Base interactions energy: -66.096 where: short stacking energy: -60.492 Base-Backbone interact. energy: 0.213 local terms energy: -102.661254 where: bonds (distance) C4'-P energy: -40.681 bonds (distance) P-C4' energy: -30.108 flat angles C4'-P-C4' energy: -22.702 flat angles P-C4'-P energy: -14.646 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: 1, replica: 5 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -737.925902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.925902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.925902 (E_RNA) where: Base-Base interactions energy: -506.549 where: short stacking energy: -215.787 Base-Backbone interact. energy: -0.677 local terms energy: -230.700489 where: bonds (distance) C4'-P energy: -38.622 bonds (distance) P-C4' energy: -43.356 flat angles C4'-P-C4' energy: -42.021 flat angles P-C4'-P energy: -34.264 tors. eta vs tors. theta energy: -72.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -702.833329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.833329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.833329 (E_RNA) where: Base-Base interactions energy: -465.326 where: short stacking energy: -206.011 Base-Backbone interact. energy: -0.384 local terms energy: -237.123537 where: bonds (distance) C4'-P energy: -42.979 bonds (distance) P-C4' energy: -46.445 flat angles C4'-P-C4' energy: -49.963 flat angles P-C4'-P energy: -30.464 tors. eta vs tors. theta energy: -67.273 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: 3, replica: 1 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -670.953744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.953744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.953744 (E_RNA) where: Base-Base interactions energy: -459.786 where: short stacking energy: -206.353 Base-Backbone interact. energy: -0.295 local terms energy: -210.873363 where: bonds (distance) C4'-P energy: -29.357 bonds (distance) P-C4' energy: -46.632 flat angles C4'-P-C4' energy: -44.680 flat angles P-C4'-P energy: -27.139 tors. eta vs tors. theta energy: -63.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -656.164473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.164473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.164473 (E_RNA) where: Base-Base interactions energy: -443.100 where: short stacking energy: -177.938 Base-Backbone interact. energy: -1.186 local terms energy: -211.878547 where: bonds (distance) C4'-P energy: -37.398 bonds (distance) P-C4' energy: -38.906 flat angles C4'-P-C4' energy: -44.282 flat angles P-C4'-P energy: -28.682 tors. eta vs tors. theta energy: -62.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -599.361776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.361776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.361776 (E_RNA) where: Base-Base interactions energy: -412.517 where: short stacking energy: -174.308 Base-Backbone interact. energy: -0.059 local terms energy: -186.785753 where: bonds (distance) C4'-P energy: -36.265 bonds (distance) P-C4' energy: -34.821 flat angles C4'-P-C4' energy: -44.856 flat angles P-C4'-P energy: -22.747 tors. eta vs tors. theta energy: -48.097 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: 4 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -514.691811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.691811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.691811 (E_RNA) where: Base-Base interactions energy: -342.221 where: short stacking energy: -150.763 Base-Backbone interact. energy: 0.661 local terms energy: -173.131348 where: bonds (distance) C4'-P energy: -39.183 bonds (distance) P-C4' energy: -44.441 flat angles C4'-P-C4' energy: -27.541 flat angles P-C4'-P energy: -18.685 tors. eta vs tors. theta energy: -43.282 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: 7, replica: 10 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -341.466733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.466733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.466733 (E_RNA) where: Base-Base interactions energy: -176.649 where: short stacking energy: -90.308 Base-Backbone interact. energy: 0.334 local terms energy: -165.151626 where: bonds (distance) C4'-P energy: -37.001 bonds (distance) P-C4' energy: -39.696 flat angles C4'-P-C4' energy: -38.522 flat angles P-C4'-P energy: -28.895 tors. eta vs tors. theta energy: -21.038 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: 8, replica: 2 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -255.351569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.351569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.351569 (E_RNA) where: Base-Base interactions energy: -117.234 where: short stacking energy: -74.746 Base-Backbone interact. energy: -0.289 local terms energy: -137.829257 where: bonds (distance) C4'-P energy: -30.819 bonds (distance) P-C4' energy: -45.458 flat angles C4'-P-C4' energy: -39.352 flat angles P-C4'-P energy: -8.580 tors. eta vs tors. theta energy: -13.620 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: 7 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -199.736949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.736949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.736949 (E_RNA) where: Base-Base interactions energy: -58.289 where: short stacking energy: -56.123 Base-Backbone interact. energy: -1.392 local terms energy: -140.055506 where: bonds (distance) C4'-P energy: -42.353 bonds (distance) P-C4' energy: -37.798 flat angles C4'-P-C4' energy: -36.955 flat angles P-C4'-P energy: -17.631 tors. eta vs tors. theta energy: -5.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -175.757847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.757847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.757847 (E_RNA) where: Base-Base interactions energy: -53.413 where: short stacking energy: -38.915 Base-Backbone interact. energy: -0.317 local terms energy: -122.027965 where: bonds (distance) C4'-P energy: -30.840 bonds (distance) P-C4' energy: -40.525 flat angles C4'-P-C4' energy: -34.469 flat angles P-C4'-P energy: -23.877 tors. eta vs tors. theta energy: 7.683 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: 5 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -748.009492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.009492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.009492 (E_RNA) where: Base-Base interactions energy: -512.027 where: short stacking energy: -210.649 Base-Backbone interact. energy: -1.465 local terms energy: -234.517472 where: bonds (distance) C4'-P energy: -40.590 bonds (distance) P-C4' energy: -45.081 flat angles C4'-P-C4' energy: -49.233 flat angles P-C4'-P energy: -34.310 tors. eta vs tors. theta energy: -65.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -684.656220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.656220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.656220 (E_RNA) where: Base-Base interactions energy: -466.861 where: short stacking energy: -200.940 Base-Backbone interact. energy: -0.343 local terms energy: -217.452592 where: bonds (distance) C4'-P energy: -43.740 bonds (distance) P-C4' energy: -40.655 flat angles C4'-P-C4' energy: -44.259 flat angles P-C4'-P energy: -25.109 tors. eta vs tors. theta energy: -63.690 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: 3, replica: 9 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -671.103754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.103754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.103754 (E_RNA) where: Base-Base interactions energy: -468.291 where: short stacking energy: -203.136 Base-Backbone interact. energy: -0.161 local terms energy: -202.652318 where: bonds (distance) C4'-P energy: -37.651 bonds (distance) P-C4' energy: -38.062 flat angles C4'-P-C4' energy: -43.274 flat angles P-C4'-P energy: -28.035 tors. eta vs tors. theta energy: -55.630 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: 3 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -674.163749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.163749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.163749 (E_RNA) where: Base-Base interactions energy: -464.424 where: short stacking energy: -197.764 Base-Backbone interact. energy: -0.303 local terms energy: -209.436522 where: bonds (distance) C4'-P energy: -38.516 bonds (distance) P-C4' energy: -43.131 flat angles C4'-P-C4' energy: -45.553 flat angles P-C4'-P energy: -24.870 tors. eta vs tors. theta energy: -57.367 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: 5, replica: 6 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -600.186197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.186197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.186197 (E_RNA) where: Base-Base interactions energy: -413.669 where: short stacking energy: -169.678 Base-Backbone interact. energy: -0.285 local terms energy: -186.232359 where: bonds (distance) C4'-P energy: -36.334 bonds (distance) P-C4' energy: -42.183 flat angles C4'-P-C4' energy: -40.477 flat angles P-C4'-P energy: -16.163 tors. eta vs tors. theta energy: -51.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -492.798555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.798555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.798555 (E_RNA) where: Base-Base interactions energy: -303.588 where: short stacking energy: -148.147 Base-Backbone interact. energy: 1.283 local terms energy: -190.493281 where: bonds (distance) C4'-P energy: -34.322 bonds (distance) P-C4' energy: -43.636 flat angles C4'-P-C4' energy: -46.649 flat angles P-C4'-P energy: -26.835 tors. eta vs tors. theta energy: -39.051 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: 10 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -334.073797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.073797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.073797 (E_RNA) where: Base-Base interactions energy: -189.296 where: short stacking energy: -94.545 Base-Backbone interact. energy: -1.309 local terms energy: -143.468451 where: bonds (distance) C4'-P energy: -41.009 bonds (distance) P-C4' energy: -38.071 flat angles C4'-P-C4' energy: -28.743 flat angles P-C4'-P energy: -15.568 tors. eta vs tors. theta energy: -20.077 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: 2 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -261.209071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.209071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.209071 (E_RNA) where: Base-Base interactions energy: -141.152 where: short stacking energy: -86.903 Base-Backbone interact. energy: -1.821 local terms energy: -118.236807 where: bonds (distance) C4'-P energy: -32.348 bonds (distance) P-C4' energy: -28.829 flat angles C4'-P-C4' energy: -30.700 flat angles P-C4'-P energy: -17.458 tors. eta vs tors. theta energy: -8.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -197.132379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.132379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.132379 (E_RNA) where: Base-Base interactions energy: -85.661 where: short stacking energy: -39.653 Base-Backbone interact. energy: 0.495 local terms energy: -111.965426 where: bonds (distance) C4'-P energy: -39.877 bonds (distance) P-C4' energy: -38.744 flat angles C4'-P-C4' energy: -22.756 flat angles P-C4'-P energy: -22.351 tors. eta vs tors. theta energy: 11.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -190.499988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.499988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.499988 (E_RNA) where: Base-Base interactions energy: -80.281 where: short stacking energy: -51.329 Base-Backbone interact. energy: -1.784 local terms energy: -108.435883 where: bonds (distance) C4'-P energy: -39.936 bonds (distance) P-C4' energy: -38.248 flat angles C4'-P-C4' energy: -33.411 flat angles P-C4'-P energy: -4.145 tors. eta vs tors. theta energy: 7.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -735.052957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.052957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.052957 (E_RNA) where: Base-Base interactions energy: -499.488 where: short stacking energy: -208.575 Base-Backbone interact. energy: -1.404 local terms energy: -234.160358 where: bonds (distance) C4'-P energy: -40.087 bonds (distance) P-C4' energy: -48.288 flat angles C4'-P-C4' energy: -47.690 flat angles P-C4'-P energy: -34.088 tors. eta vs tors. theta energy: -64.007 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: 1 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -708.331914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.331914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.331914 (E_RNA) where: Base-Base interactions energy: -485.932 where: short stacking energy: -212.589 Base-Backbone interact. energy: -0.715 local terms energy: -221.684927 where: bonds (distance) C4'-P energy: -33.920 bonds (distance) P-C4' energy: -39.747 flat angles C4'-P-C4' energy: -48.682 flat angles P-C4'-P energy: -32.042 tors. eta vs tors. theta energy: -67.294 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: 244 Temperature: 1.000000 Total energy: -684.665252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.665252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.665252 (E_RNA) where: Base-Base interactions energy: -467.091 where: short stacking energy: -199.314 Base-Backbone interact. energy: -0.038 local terms energy: -217.536247 where: bonds (distance) C4'-P energy: -34.316 bonds (distance) P-C4' energy: -40.816 flat angles C4'-P-C4' energy: -47.678 flat angles P-C4'-P energy: -32.093 tors. eta vs tors. theta energy: -62.634 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: 3 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -665.536154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.536154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.536154 (E_RNA) where: Base-Base interactions energy: -466.351 where: short stacking energy: -195.585 Base-Backbone interact. energy: -0.028 local terms energy: -199.157339 where: bonds (distance) C4'-P energy: -46.431 bonds (distance) P-C4' energy: -44.114 flat angles C4'-P-C4' energy: -43.166 flat angles P-C4'-P energy: -11.705 tors. eta vs tors. theta energy: -53.742 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: 5, replica: 6 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -609.293059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.293059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.293059 (E_RNA) where: Base-Base interactions energy: -406.790 where: short stacking energy: -179.607 Base-Backbone interact. energy: -0.870 local terms energy: -201.632508 where: bonds (distance) C4'-P energy: -38.820 bonds (distance) P-C4' energy: -30.618 flat angles C4'-P-C4' energy: -44.704 flat angles P-C4'-P energy: -32.032 tors. eta vs tors. theta energy: -55.458 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: 244 Temperature: 1.150000 Total energy: -502.125289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.125289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.125289 (E_RNA) where: Base-Base interactions energy: -335.989 where: short stacking energy: -138.257 Base-Backbone interact. energy: -1.520 local terms energy: -164.616998 where: bonds (distance) C4'-P energy: -31.234 bonds (distance) P-C4' energy: -35.127 flat angles C4'-P-C4' energy: -44.314 flat angles P-C4'-P energy: -17.925 tors. eta vs tors. theta energy: -36.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -358.939672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.939672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.939672 (E_RNA) where: Base-Base interactions energy: -222.584 where: short stacking energy: -117.070 Base-Backbone interact. energy: -1.156 local terms energy: -135.200581 where: bonds (distance) C4'-P energy: -34.131 bonds (distance) P-C4' energy: -34.654 flat angles C4'-P-C4' energy: -24.788 flat angles P-C4'-P energy: -21.877 tors. eta vs tors. theta energy: -19.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -255.269793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.269793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.269793 (E_RNA) where: Base-Base interactions energy: -118.940 where: short stacking energy: -68.059 Base-Backbone interact. energy: -1.330 local terms energy: -134.999667 where: bonds (distance) C4'-P energy: -38.205 bonds (distance) P-C4' energy: -39.661 flat angles C4'-P-C4' energy: -34.849 flat angles P-C4'-P energy: -23.074 tors. eta vs tors. theta energy: 0.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -185.762515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.762515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.762515 (E_RNA) where: Base-Base interactions energy: -88.051 where: short stacking energy: -61.016 Base-Backbone interact. energy: -0.438 local terms energy: -97.274025 where: bonds (distance) C4'-P energy: -25.251 bonds (distance) P-C4' energy: -27.780 flat angles C4'-P-C4' energy: -30.827 flat angles P-C4'-P energy: -19.897 tors. eta vs tors. theta energy: 6.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -187.496047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.496047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.496047 (E_RNA) where: Base-Base interactions energy: -69.301 where: short stacking energy: -48.094 Base-Backbone interact. energy: -1.103 local terms energy: -117.091459 where: bonds (distance) C4'-P energy: -28.559 bonds (distance) P-C4' energy: -41.349 flat angles C4'-P-C4' energy: -35.465 flat angles P-C4'-P energy: -17.799 tors. eta vs tors. theta energy: 6.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -740.244467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.244467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.244467 (E_RNA) where: Base-Base interactions energy: -513.469 where: short stacking energy: -218.049 Base-Backbone interact. energy: -1.096 local terms energy: -225.679712 where: bonds (distance) C4'-P energy: -39.800 bonds (distance) P-C4' energy: -41.876 flat angles C4'-P-C4' energy: -46.195 flat angles P-C4'-P energy: -29.927 tors. eta vs tors. theta energy: -67.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -694.053561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.053561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.053561 (E_RNA) where: Base-Base interactions energy: -477.020 where: short stacking energy: -193.203 Base-Backbone interact. energy: -0.091 local terms energy: -216.942862 where: bonds (distance) C4'-P energy: -38.193 bonds (distance) P-C4' energy: -38.948 flat angles C4'-P-C4' energy: -47.026 flat angles P-C4'-P energy: -30.276 tors. eta vs tors. theta energy: -62.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -675.390039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.390039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.390039 (E_RNA) where: Base-Base interactions energy: -453.135 where: short stacking energy: -195.037 Base-Backbone interact. energy: 2.190 local terms energy: -224.445545 where: bonds (distance) C4'-P energy: -40.002 bonds (distance) P-C4' energy: -36.312 flat angles C4'-P-C4' energy: -47.164 flat angles P-C4'-P energy: -37.303 tors. eta vs tors. theta energy: -63.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -658.405590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.405590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.405590 (E_RNA) where: Base-Base interactions energy: -466.043 where: short stacking energy: -198.642 Base-Backbone interact. energy: -0.703 local terms energy: -191.659179 where: bonds (distance) C4'-P energy: -36.982 bonds (distance) P-C4' energy: -35.176 flat angles C4'-P-C4' energy: -44.606 flat angles P-C4'-P energy: -21.921 tors. eta vs tors. theta energy: -52.974 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: 6 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -614.835785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.835785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.835785 (E_RNA) where: Base-Base interactions energy: -417.495 where: short stacking energy: -167.289 Base-Backbone interact. energy: -0.897 local terms energy: -196.443826 where: bonds (distance) C4'-P energy: -41.325 bonds (distance) P-C4' energy: -42.080 flat angles C4'-P-C4' energy: -30.367 flat angles P-C4'-P energy: -31.298 tors. eta vs tors. theta energy: -51.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -518.523195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.523195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.523195 (E_RNA) where: Base-Base interactions energy: -334.460 where: short stacking energy: -140.663 Base-Backbone interact. energy: -0.183 local terms energy: -183.880664 where: bonds (distance) C4'-P energy: -38.582 bonds (distance) P-C4' energy: -37.735 flat angles C4'-P-C4' energy: -44.013 flat angles P-C4'-P energy: -21.042 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: 7, replica: 10 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -341.954374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.954374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.954374 (E_RNA) where: Base-Base interactions energy: -200.775 where: short stacking energy: -100.695 Base-Backbone interact. energy: -0.101 local terms energy: -141.077613 where: bonds (distance) C4'-P energy: -32.539 bonds (distance) P-C4' energy: -27.904 flat angles C4'-P-C4' energy: -38.440 flat angles P-C4'-P energy: -16.367 tors. eta vs tors. theta energy: -25.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -202.564699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.564699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.564699 (E_RNA) where: Base-Base interactions energy: -76.809 where: short stacking energy: -69.433 Base-Backbone interact. energy: 1.835 local terms energy: -127.590562 where: bonds (distance) C4'-P energy: -36.442 bonds (distance) P-C4' energy: -37.248 flat angles C4'-P-C4' energy: -33.478 flat angles P-C4'-P energy: -20.367 tors. eta vs tors. theta energy: -0.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -260.779844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.779844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.779844 (E_RNA) where: Base-Base interactions energy: -122.021 where: short stacking energy: -71.890 Base-Backbone interact. energy: -1.036 local terms energy: -137.722832 where: bonds (distance) C4'-P energy: -36.421 bonds (distance) P-C4' energy: -41.617 flat angles C4'-P-C4' energy: -34.911 flat angles P-C4'-P energy: -19.834 tors. eta vs tors. theta energy: -4.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -184.846909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.846909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.846909 (E_RNA) where: Base-Base interactions energy: -63.901 where: short stacking energy: -33.252 Base-Backbone interact. energy: -1.458 local terms energy: -119.487243 where: bonds (distance) C4'-P energy: -30.101 bonds (distance) P-C4' energy: -41.488 flat angles C4'-P-C4' energy: -32.397 flat angles P-C4'-P energy: -21.123 tors. eta vs tors. theta energy: 5.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -739.578600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.578600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.578600 (E_RNA) where: Base-Base interactions energy: -516.677 where: short stacking energy: -220.218 Base-Backbone interact. energy: -2.099 local terms energy: -220.803119 where: bonds (distance) C4'-P energy: -42.229 bonds (distance) P-C4' energy: -35.275 flat angles C4'-P-C4' energy: -41.683 flat angles P-C4'-P energy: -34.691 tors. eta vs tors. theta energy: -66.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -671.850852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.850852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.850852 (E_RNA) where: Base-Base interactions energy: -462.327 where: short stacking energy: -210.038 Base-Backbone interact. energy: -0.066 local terms energy: -209.457808 where: bonds (distance) C4'-P energy: -38.864 bonds (distance) P-C4' energy: -33.755 flat angles C4'-P-C4' energy: -49.633 flat angles P-C4'-P energy: -25.869 tors. eta vs tors. theta energy: -61.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -668.569346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.569346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.569346 (E_RNA) where: Base-Base interactions energy: -450.909 where: short stacking energy: -198.131 Base-Backbone interact. energy: -0.960 local terms energy: -216.700412 where: bonds (distance) C4'-P energy: -33.531 bonds (distance) P-C4' energy: -44.130 flat angles C4'-P-C4' energy: -48.472 flat angles P-C4'-P energy: -28.492 tors. eta vs tors. theta energy: -62.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -642.300496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.300496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.300496 (E_RNA) where: Base-Base interactions energy: -444.449 where: short stacking energy: -183.135 Base-Backbone interact. energy: -0.594 local terms energy: -197.257229 where: bonds (distance) C4'-P energy: -32.243 bonds (distance) P-C4' energy: -42.757 flat angles C4'-P-C4' energy: -43.702 flat angles P-C4'-P energy: -25.743 tors. eta vs tors. theta energy: -52.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -618.104869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.104869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.104869 (E_RNA) where: Base-Base interactions energy: -414.891 where: short stacking energy: -190.389 Base-Backbone interact. energy: -0.539 local terms energy: -202.674676 where: bonds (distance) C4'-P energy: -39.468 bonds (distance) P-C4' energy: -41.006 flat angles C4'-P-C4' energy: -37.016 flat angles P-C4'-P energy: -27.996 tors. eta vs tors. theta energy: -57.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -520.968836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.968836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.968836 (E_RNA) where: Base-Base interactions energy: -323.981 where: short stacking energy: -149.956 Base-Backbone interact. energy: -0.968 local terms energy: -196.019746 where: bonds (distance) C4'-P energy: -40.958 bonds (distance) P-C4' energy: -42.289 flat angles C4'-P-C4' energy: -39.890 flat angles P-C4'-P energy: -31.257 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: 7, replica: 10 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -325.702773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.702773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.702773 (E_RNA) where: Base-Base interactions energy: -184.165 where: short stacking energy: -110.410 Base-Backbone interact. energy: -0.324 local terms energy: -141.213720 where: bonds (distance) C4'-P energy: -38.152 bonds (distance) P-C4' energy: -32.722 flat angles C4'-P-C4' energy: -29.971 flat angles P-C4'-P energy: -22.729 tors. eta vs tors. theta energy: -17.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -231.108300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.108300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.108300 (E_RNA) where: Base-Base interactions energy: -98.991 where: short stacking energy: -57.491 Base-Backbone interact. energy: 2.231 local terms energy: -134.348344 where: bonds (distance) C4'-P energy: -28.865 bonds (distance) P-C4' energy: -39.207 flat angles C4'-P-C4' energy: -41.429 flat angles P-C4'-P energy: -20.572 tors. eta vs tors. theta energy: -4.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -231.884283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.884283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.884283 (E_RNA) where: Base-Base interactions energy: -107.385 where: short stacking energy: -62.724 Base-Backbone interact. energy: 0.839 local terms energy: -125.338345 where: bonds (distance) C4'-P energy: -33.066 bonds (distance) P-C4' energy: -34.979 flat angles C4'-P-C4' energy: -38.852 flat angles P-C4'-P energy: -16.773 tors. eta vs tors. theta energy: -1.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -184.331712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.331712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.331712 (E_RNA) where: Base-Base interactions energy: -71.228 where: short stacking energy: -58.494 Base-Backbone interact. energy: -0.760 local terms energy: -112.343949 where: bonds (distance) C4'-P energy: -32.859 bonds (distance) P-C4' energy: -35.950 flat angles C4'-P-C4' energy: -37.177 flat angles P-C4'-P energy: -14.525 tors. eta vs tors. theta energy: 8.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -731.816255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.816255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.816255 (E_RNA) where: Base-Base interactions energy: -500.455 where: short stacking energy: -212.029 Base-Backbone interact. energy: 0.143 local terms energy: -231.504645 where: bonds (distance) C4'-P energy: -38.588 bonds (distance) P-C4' energy: -42.952 flat angles C4'-P-C4' energy: -49.833 flat angles P-C4'-P energy: -34.871 tors. eta vs tors. theta energy: -65.260 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: 2, replica: 9 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -693.238096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.238096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.238096 (E_RNA) where: Base-Base interactions energy: -475.921 where: short stacking energy: -199.947 Base-Backbone interact. energy: -0.970 local terms energy: -216.346829 where: bonds (distance) C4'-P energy: -39.517 bonds (distance) P-C4' energy: -41.778 flat angles C4'-P-C4' energy: -44.840 flat angles P-C4'-P energy: -27.972 tors. eta vs tors. theta energy: -62.240 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: 1 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -672.903146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.903146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.903146 (E_RNA) where: Base-Base interactions energy: -454.711 where: short stacking energy: -204.694 Base-Backbone interact. energy: -0.569 local terms energy: -217.623983 where: bonds (distance) C4'-P energy: -35.498 bonds (distance) P-C4' energy: -42.419 flat angles C4'-P-C4' energy: -46.363 flat angles P-C4'-P energy: -34.175 tors. eta vs tors. theta energy: -59.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -621.574355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.574355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.574355 (E_RNA) where: Base-Base interactions energy: -425.921 where: short stacking energy: -181.826 Base-Backbone interact. energy: -1.580 local terms energy: -194.073648 where: bonds (distance) C4'-P energy: -35.780 bonds (distance) P-C4' energy: -38.623 flat angles C4'-P-C4' energy: -38.013 flat angles P-C4'-P energy: -28.279 tors. eta vs tors. theta energy: -53.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -633.208544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.208544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.208544 (E_RNA) where: Base-Base interactions energy: -426.971 where: short stacking energy: -173.996 Base-Backbone interact. energy: -1.003 local terms energy: -205.234575 where: bonds (distance) C4'-P energy: -34.553 bonds (distance) P-C4' energy: -46.204 flat angles C4'-P-C4' energy: -44.037 flat angles P-C4'-P energy: -24.085 tors. eta vs tors. theta energy: -56.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -486.905695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.905695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.905695 (E_RNA) where: Base-Base interactions energy: -305.688 where: short stacking energy: -137.226 Base-Backbone interact. energy: -1.223 local terms energy: -179.994977 where: bonds (distance) C4'-P energy: -39.681 bonds (distance) P-C4' energy: -39.399 flat angles C4'-P-C4' energy: -44.268 flat angles P-C4'-P energy: -22.188 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: 7, replica: 10 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -314.593058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.593058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.593058 (E_RNA) where: Base-Base interactions energy: -177.492 where: short stacking energy: -96.863 Base-Backbone interact. energy: -0.467 local terms energy: -136.634123 where: bonds (distance) C4'-P energy: -36.373 bonds (distance) P-C4' energy: -29.083 flat angles C4'-P-C4' energy: -30.585 flat angles P-C4'-P energy: -28.736 tors. eta vs tors. theta energy: -11.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -209.562222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.562222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.562222 (E_RNA) where: Base-Base interactions energy: -67.725 where: short stacking energy: -65.411 Base-Backbone interact. energy: -0.494 local terms energy: -141.342592 where: bonds (distance) C4'-P energy: -38.769 bonds (distance) P-C4' energy: -37.543 flat angles C4'-P-C4' energy: -33.898 flat angles P-C4'-P energy: -23.480 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: 2 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -199.584056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.584056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.584056 (E_RNA) where: Base-Base interactions energy: -78.557 where: short stacking energy: -55.570 Base-Backbone interact. energy: -0.798 local terms energy: -120.229600 where: bonds (distance) C4'-P energy: -28.601 bonds (distance) P-C4' energy: -36.011 flat angles C4'-P-C4' energy: -33.884 flat angles P-C4'-P energy: -24.789 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: 8 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -204.165047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.165047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.165047 (E_RNA) where: Base-Base interactions energy: -100.882 where: short stacking energy: -59.538 Base-Backbone interact. energy: 0.640 local terms energy: -103.923127 where: bonds (distance) C4'-P energy: -36.212 bonds (distance) P-C4' energy: -39.189 flat angles C4'-P-C4' energy: -28.683 flat angles P-C4'-P energy: -11.859 tors. eta vs tors. theta energy: 12.019 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: 248 Temperature: 0.900000 Total energy: -735.029882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.029882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.029882 (E_RNA) where: Base-Base interactions energy: -506.607 where: short stacking energy: -216.711 Base-Backbone interact. energy: -1.912 local terms energy: -226.510858 where: bonds (distance) C4'-P energy: -38.420 bonds (distance) P-C4' energy: -41.443 flat angles C4'-P-C4' energy: -50.854 flat angles P-C4'-P energy: -30.413 tors. eta vs tors. theta energy: -65.381 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: 9 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -686.118230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.118230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.118230 (E_RNA) where: Base-Base interactions energy: -457.668 where: short stacking energy: -190.503 Base-Backbone interact. energy: -0.960 local terms energy: -227.490345 where: bonds (distance) C4'-P energy: -42.062 bonds (distance) P-C4' energy: -43.988 flat angles C4'-P-C4' energy: -49.153 flat angles P-C4'-P energy: -31.692 tors. eta vs tors. theta energy: -60.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -670.432464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.432464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.432464 (E_RNA) where: Base-Base interactions energy: -458.737 where: short stacking energy: -203.737 Base-Backbone interact. energy: -0.824 local terms energy: -210.872163 where: bonds (distance) C4'-P energy: -39.016 bonds (distance) P-C4' energy: -35.770 flat angles C4'-P-C4' energy: -48.965 flat angles P-C4'-P energy: -26.756 tors. eta vs tors. theta energy: -60.365 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: 4, replica: 6 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -658.185926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.185926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.185926 (E_RNA) where: Base-Base interactions energy: -444.685 where: short stacking energy: -195.008 Base-Backbone interact. energy: -0.534 local terms energy: -212.967124 where: bonds (distance) C4'-P energy: -37.260 bonds (distance) P-C4' energy: -36.994 flat angles C4'-P-C4' energy: -49.805 flat angles P-C4'-P energy: -33.210 tors. eta vs tors. theta energy: -55.699 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: 248 Temperature: 1.100000 Total energy: -656.456533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.456533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.456533 (E_RNA) where: Base-Base interactions energy: -458.677 where: short stacking energy: -184.980 Base-Backbone interact. energy: 0.749 local terms energy: -198.527931 where: bonds (distance) C4'-P energy: -30.286 bonds (distance) P-C4' energy: -40.858 flat angles C4'-P-C4' energy: -42.988 flat angles P-C4'-P energy: -34.669 tors. eta vs tors. theta energy: -49.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -473.943223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.943223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.943223 (E_RNA) where: Base-Base interactions energy: -312.681 where: short stacking energy: -142.490 Base-Backbone interact. energy: -0.766 local terms energy: -160.497178 where: bonds (distance) C4'-P energy: -29.710 bonds (distance) P-C4' energy: -38.192 flat angles C4'-P-C4' energy: -30.472 flat angles P-C4'-P energy: -24.857 tors. eta vs tors. theta energy: -37.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -311.741270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.741270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.741270 (E_RNA) where: Base-Base interactions energy: -171.014 where: short stacking energy: -75.116 Base-Backbone interact. energy: -2.749 local terms energy: -137.977758 where: bonds (distance) C4'-P energy: -43.105 bonds (distance) P-C4' energy: -38.454 flat angles C4'-P-C4' energy: -22.500 flat angles P-C4'-P energy: -18.955 tors. eta vs tors. theta energy: -14.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -200.536502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.536502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.536502 (E_RNA) where: Base-Base interactions energy: -86.345 where: short stacking energy: -62.657 Base-Backbone interact. energy: 0.354 local terms energy: -114.546492 where: bonds (distance) C4'-P energy: -37.184 bonds (distance) P-C4' energy: -40.106 flat angles C4'-P-C4' energy: -29.845 flat angles P-C4'-P energy: -19.498 tors. eta vs tors. theta energy: 12.086 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: 2 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -249.215336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.215336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.215336 (E_RNA) where: Base-Base interactions energy: -111.931 where: short stacking energy: -83.108 Base-Backbone interact. energy: 1.464 local terms energy: -138.747744 where: bonds (distance) C4'-P energy: -40.465 bonds (distance) P-C4' energy: -34.259 flat angles C4'-P-C4' energy: -30.626 flat angles P-C4'-P energy: -22.277 tors. eta vs tors. theta energy: -11.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -190.109561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.109561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.109561 (E_RNA) where: Base-Base interactions energy: -65.674 where: short stacking energy: -51.104 Base-Backbone interact. energy: -1.053 local terms energy: -123.382335 where: bonds (distance) C4'-P energy: -42.042 bonds (distance) P-C4' energy: -33.979 flat angles C4'-P-C4' energy: -28.539 flat angles P-C4'-P energy: -16.627 tors. eta vs tors. theta energy: -2.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -735.406805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.406805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.406805 (E_RNA) where: Base-Base interactions energy: -506.843 where: short stacking energy: -215.162 Base-Backbone interact. energy: -0.033 local terms energy: -228.530493 where: bonds (distance) C4'-P energy: -44.603 bonds (distance) P-C4' energy: -33.561 flat angles C4'-P-C4' energy: -49.388 flat angles P-C4'-P energy: -33.829 tors. eta vs tors. theta energy: -67.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -680.309741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.309741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.309741 (E_RNA) where: Base-Base interactions energy: -454.444 where: short stacking energy: -206.720 Base-Backbone interact. energy: -0.509 local terms energy: -225.357557 where: bonds (distance) C4'-P energy: -42.653 bonds (distance) P-C4' energy: -42.352 flat angles C4'-P-C4' energy: -46.863 flat angles P-C4'-P energy: -32.209 tors. eta vs tors. theta energy: -61.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -683.514924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.514924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.514924 (E_RNA) where: Base-Base interactions energy: -456.360 where: short stacking energy: -189.323 Base-Backbone interact. energy: -0.401 local terms energy: -226.753655 where: bonds (distance) C4'-P energy: -41.367 bonds (distance) P-C4' energy: -41.781 flat angles C4'-P-C4' energy: -49.681 flat angles P-C4'-P energy: -32.282 tors. eta vs tors. theta energy: -61.642 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: 4, replica: 6 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -645.543989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.543989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.543989 (E_RNA) where: Base-Base interactions energy: -443.106 where: short stacking energy: -194.664 Base-Backbone interact. energy: -0.039 local terms energy: -202.398236 where: bonds (distance) C4'-P energy: -38.342 bonds (distance) P-C4' energy: -40.096 flat angles C4'-P-C4' energy: -38.526 flat angles P-C4'-P energy: -22.308 tors. eta vs tors. theta energy: -63.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -633.837672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.837672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.837672 (E_RNA) where: Base-Base interactions energy: -445.922 where: short stacking energy: -186.624 Base-Backbone interact. energy: -0.071 local terms energy: -187.845006 where: bonds (distance) C4'-P energy: -38.321 bonds (distance) P-C4' energy: -39.364 flat angles C4'-P-C4' energy: -34.934 flat angles P-C4'-P energy: -24.886 tors. eta vs tors. theta energy: -50.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -480.388343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.388343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.388343 (E_RNA) where: Base-Base interactions energy: -308.148 where: short stacking energy: -137.955 Base-Backbone interact. energy: -0.671 local terms energy: -171.568974 where: bonds (distance) C4'-P energy: -36.287 bonds (distance) P-C4' energy: -34.446 flat angles C4'-P-C4' energy: -42.075 flat angles P-C4'-P energy: -28.595 tors. eta vs tors. theta energy: -30.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -342.525297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.525297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.525297 (E_RNA) where: Base-Base interactions energy: -193.109 where: short stacking energy: -111.260 Base-Backbone interact. energy: 0.010 local terms energy: -149.426268 where: bonds (distance) C4'-P energy: -32.472 bonds (distance) P-C4' energy: -31.112 flat angles C4'-P-C4' energy: -39.858 flat angles P-C4'-P energy: -22.647 tors. eta vs tors. theta energy: -23.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -235.445038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.445038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.445038 (E_RNA) where: Base-Base interactions energy: -104.746 where: short stacking energy: -69.861 Base-Backbone interact. energy: -1.376 local terms energy: -129.323240 where: bonds (distance) C4'-P energy: -41.452 bonds (distance) P-C4' energy: -41.031 flat angles C4'-P-C4' energy: -21.519 flat angles P-C4'-P energy: -22.313 tors. eta vs tors. theta energy: -3.008 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: 7 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -193.570579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.570579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.570579 (E_RNA) where: Base-Base interactions energy: -70.436 where: short stacking energy: -50.238 Base-Backbone interact. energy: -0.756 local terms energy: -122.378966 where: bonds (distance) C4'-P energy: -38.109 bonds (distance) P-C4' energy: -32.572 flat angles C4'-P-C4' energy: -28.296 flat angles P-C4'-P energy: -24.935 tors. eta vs tors. theta energy: 1.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -174.836983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.836983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.836983 (E_RNA) where: Base-Base interactions energy: -51.185 where: short stacking energy: -46.012 Base-Backbone interact. energy: -0.473 local terms energy: -123.179177 where: bonds (distance) C4'-P energy: -36.732 bonds (distance) P-C4' energy: -34.492 flat angles C4'-P-C4' energy: -28.908 flat angles P-C4'-P energy: -25.881 tors. eta vs tors. theta energy: 2.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -721.911250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.911250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.911250 (E_RNA) where: Base-Base interactions energy: -489.436 where: short stacking energy: -197.303 Base-Backbone interact. energy: 0.265 local terms energy: -232.739572 where: bonds (distance) C4'-P energy: -40.083 bonds (distance) P-C4' energy: -43.628 flat angles C4'-P-C4' energy: -48.775 flat angles P-C4'-P energy: -37.984 tors. eta vs tors. theta energy: -62.270 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: 1 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -686.290232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.290232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.290232 (E_RNA) where: Base-Base interactions energy: -472.669 where: short stacking energy: -201.339 Base-Backbone interact. energy: -0.672 local terms energy: -212.949267 where: bonds (distance) C4'-P energy: -34.008 bonds (distance) P-C4' energy: -38.620 flat angles C4'-P-C4' energy: -44.150 flat angles P-C4'-P energy: -38.224 tors. eta vs tors. theta energy: -57.947 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: 9 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -678.759874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.759874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.759874 (E_RNA) where: Base-Base interactions energy: -457.943 where: short stacking energy: -191.569 Base-Backbone interact. energy: -0.884 local terms energy: -219.932443 where: bonds (distance) C4'-P energy: -45.644 bonds (distance) P-C4' energy: -42.931 flat angles C4'-P-C4' energy: -38.261 flat angles P-C4'-P energy: -30.971 tors. eta vs tors. theta energy: -62.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -637.628360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.628360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.628360 (E_RNA) where: Base-Base interactions energy: -432.594 where: short stacking energy: -198.463 Base-Backbone interact. energy: 0.710 local terms energy: -205.744334 where: bonds (distance) C4'-P energy: -39.395 bonds (distance) P-C4' energy: -38.415 flat angles C4'-P-C4' energy: -41.586 flat angles P-C4'-P energy: -29.969 tors. eta vs tors. theta energy: -56.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -648.206993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.206993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.206993 (E_RNA) where: Base-Base interactions energy: -431.111 where: short stacking energy: -174.414 Base-Backbone interact. energy: -0.471 local terms energy: -216.624780 where: bonds (distance) C4'-P energy: -36.818 bonds (distance) P-C4' energy: -42.703 flat angles C4'-P-C4' energy: -45.443 flat angles P-C4'-P energy: -32.596 tors. eta vs tors. theta energy: -59.065 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: 4 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -502.377110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.377110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.377110 (E_RNA) where: Base-Base interactions energy: -325.195 where: short stacking energy: -162.803 Base-Backbone interact. energy: -0.740 local terms energy: -176.442191 where: bonds (distance) C4'-P energy: -32.463 bonds (distance) P-C4' energy: -26.811 flat angles C4'-P-C4' energy: -42.725 flat angles P-C4'-P energy: -28.296 tors. eta vs tors. theta energy: -46.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -326.465379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.465379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.465379 (E_RNA) where: Base-Base interactions energy: -184.883 where: short stacking energy: -100.755 Base-Backbone interact. energy: -0.274 local terms energy: -141.308453 where: bonds (distance) C4'-P energy: -30.656 bonds (distance) P-C4' energy: -33.243 flat angles C4'-P-C4' energy: -39.051 flat angles P-C4'-P energy: -26.746 tors. eta vs tors. theta energy: -11.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -211.783702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.783702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.783702 (E_RNA) where: Base-Base interactions energy: -79.254 where: short stacking energy: -49.028 Base-Backbone interact. energy: 1.837 local terms energy: -134.366622 where: bonds (distance) C4'-P energy: -39.437 bonds (distance) P-C4' energy: -39.639 flat angles C4'-P-C4' energy: -30.686 flat angles P-C4'-P energy: -24.354 tors. eta vs tors. theta energy: -0.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -187.058425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.058425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.058425 (E_RNA) where: Base-Base interactions energy: -63.294 where: short stacking energy: -61.902 Base-Backbone interact. energy: 0.250 local terms energy: -124.013750 where: bonds (distance) C4'-P energy: -29.139 bonds (distance) P-C4' energy: -41.010 flat angles C4'-P-C4' energy: -22.208 flat angles P-C4'-P energy: -22.649 tors. eta vs tors. theta energy: -9.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -198.738264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.738264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.738264 (E_RNA) where: Base-Base interactions energy: -89.773 where: short stacking energy: -58.950 Base-Backbone interact. energy: 0.197 local terms energy: -109.162242 where: bonds (distance) C4'-P energy: -33.068 bonds (distance) P-C4' energy: -36.533 flat angles C4'-P-C4' energy: -26.126 flat angles P-C4'-P energy: -14.383 tors. eta vs tors. theta energy: 0.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -720.319294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.319294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.319294 (E_RNA) where: Base-Base interactions energy: -492.029 where: short stacking energy: -208.670 Base-Backbone interact. energy: -0.277 local terms energy: -228.012876 where: bonds (distance) C4'-P energy: -42.769 bonds (distance) P-C4' energy: -43.846 flat angles C4'-P-C4' energy: -47.242 flat angles P-C4'-P energy: -30.317 tors. eta vs tors. theta energy: -63.839 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: 9 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -695.794814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.794814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.794814 (E_RNA) where: Base-Base interactions energy: -484.184 where: short stacking energy: -213.548 Base-Backbone interact. energy: 0.077 local terms energy: -211.687856 where: bonds (distance) C4'-P energy: -41.024 bonds (distance) P-C4' energy: -33.745 flat angles C4'-P-C4' energy: -45.173 flat angles P-C4'-P energy: -30.175 tors. eta vs tors. theta energy: -61.571 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: 3, replica: 1 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -672.716480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.716480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.716480 (E_RNA) where: Base-Base interactions energy: -453.958 where: short stacking energy: -193.403 Base-Backbone interact. energy: -0.122 local terms energy: -218.636379 where: bonds (distance) C4'-P energy: -43.975 bonds (distance) P-C4' energy: -44.897 flat angles C4'-P-C4' energy: -42.540 flat angles P-C4'-P energy: -30.631 tors. eta vs tors. theta energy: -56.593 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: 251 Temperature: 1.050000 Total energy: -635.532421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.532421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.532421 (E_RNA) where: Base-Base interactions energy: -442.680 where: short stacking energy: -205.349 Base-Backbone interact. energy: -0.334 local terms energy: -192.518361 where: bonds (distance) C4'-P energy: -34.461 bonds (distance) P-C4' energy: -38.982 flat angles C4'-P-C4' energy: -39.491 flat angles P-C4'-P energy: -20.968 tors. eta vs tors. theta energy: -58.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -608.587139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.587139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.587139 (E_RNA) where: Base-Base interactions energy: -415.027 where: short stacking energy: -166.177 Base-Backbone interact. energy: 1.101 local terms energy: -194.660867 where: bonds (distance) C4'-P energy: -35.686 bonds (distance) P-C4' energy: -33.917 flat angles C4'-P-C4' energy: -45.916 flat angles P-C4'-P energy: -25.253 tors. eta vs tors. theta energy: -53.889 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: 4 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -494.525412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.525412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.525412 (E_RNA) where: Base-Base interactions energy: -318.431 where: short stacking energy: -145.944 Base-Backbone interact. energy: -0.957 local terms energy: -175.137005 where: bonds (distance) C4'-P energy: -31.542 bonds (distance) P-C4' energy: -42.264 flat angles C4'-P-C4' energy: -36.185 flat angles P-C4'-P energy: -27.189 tors. eta vs tors. theta energy: -37.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -315.255126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.255126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.255126 (E_RNA) where: Base-Base interactions energy: -176.715 where: short stacking energy: -96.034 Base-Backbone interact. energy: -0.514 local terms energy: -138.026163 where: bonds (distance) C4'-P energy: -35.673 bonds (distance) P-C4' energy: -34.483 flat angles C4'-P-C4' energy: -26.735 flat angles P-C4'-P energy: -22.601 tors. eta vs tors. theta energy: -18.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -203.433366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.433366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.433366 (E_RNA) where: Base-Base interactions energy: -67.842 where: short stacking energy: -55.951 Base-Backbone interact. energy: -0.940 local terms energy: -134.651105 where: bonds (distance) C4'-P energy: -28.308 bonds (distance) P-C4' energy: -35.878 flat angles C4'-P-C4' energy: -42.742 flat angles P-C4'-P energy: -21.795 tors. eta vs tors. theta energy: -5.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -199.471038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.471038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.471038 (E_RNA) where: Base-Base interactions energy: -78.062 where: short stacking energy: -64.211 Base-Backbone interact. energy: 1.240 local terms energy: -122.649114 where: bonds (distance) C4'-P energy: -32.226 bonds (distance) P-C4' energy: -34.083 flat angles C4'-P-C4' energy: -39.164 flat angles P-C4'-P energy: -19.500 tors. eta vs tors. theta energy: 2.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -181.545704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.545704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.545704 (E_RNA) where: Base-Base interactions energy: -64.383 where: short stacking energy: -55.368 Base-Backbone interact. energy: 0.802 local terms energy: -117.965128 where: bonds (distance) C4'-P energy: -35.981 bonds (distance) P-C4' energy: -44.308 flat angles C4'-P-C4' energy: -22.677 flat angles P-C4'-P energy: -11.271 tors. eta vs tors. theta energy: -3.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -731.363161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.363161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.363161 (E_RNA) where: Base-Base interactions energy: -498.277 where: short stacking energy: -219.956 Base-Backbone interact. energy: -0.683 local terms energy: -232.403414 where: bonds (distance) C4'-P energy: -42.005 bonds (distance) P-C4' energy: -43.879 flat angles C4'-P-C4' energy: -48.697 flat angles P-C4'-P energy: -30.997 tors. eta vs tors. theta energy: -66.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -693.244136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.244136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.244136 (E_RNA) where: Base-Base interactions energy: -476.666 where: short stacking energy: -200.219 Base-Backbone interact. energy: -0.033 local terms energy: -216.545050 where: bonds (distance) C4'-P energy: -41.153 bonds (distance) P-C4' energy: -35.120 flat angles C4'-P-C4' energy: -44.082 flat angles P-C4'-P energy: -34.253 tors. eta vs tors. theta energy: -61.938 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: 252 Temperature: 1.000000 Total energy: -695.170275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.170275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.170275 (E_RNA) where: Base-Base interactions energy: -472.622 where: short stacking energy: -194.404 Base-Backbone interact. energy: -0.510 local terms energy: -222.039014 where: bonds (distance) C4'-P energy: -42.125 bonds (distance) P-C4' energy: -46.378 flat angles C4'-P-C4' energy: -47.454 flat angles P-C4'-P energy: -27.668 tors. eta vs tors. theta energy: -58.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -669.742846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.742846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.742846 (E_RNA) where: Base-Base interactions energy: -463.525 where: short stacking energy: -195.495 Base-Backbone interact. energy: -0.265 local terms energy: -205.952938 where: bonds (distance) C4'-P energy: -43.102 bonds (distance) P-C4' energy: -32.386 flat angles C4'-P-C4' energy: -44.106 flat angles P-C4'-P energy: -23.982 tors. eta vs tors. theta energy: -62.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -644.807661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.807661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.807661 (E_RNA) where: Base-Base interactions energy: -444.525 where: short stacking energy: -192.669 Base-Backbone interact. energy: -0.286 local terms energy: -199.996553 where: bonds (distance) C4'-P energy: -42.941 bonds (distance) P-C4' energy: -33.649 flat angles C4'-P-C4' energy: -43.311 flat angles P-C4'-P energy: -27.882 tors. eta vs tors. theta energy: -52.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -499.936966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.936966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.936966 (E_RNA) where: Base-Base interactions energy: -319.212 where: short stacking energy: -153.737 Base-Backbone interact. energy: -0.800 local terms energy: -179.924750 where: bonds (distance) C4'-P energy: -33.332 bonds (distance) P-C4' energy: -29.911 flat angles C4'-P-C4' energy: -43.636 flat angles P-C4'-P energy: -24.403 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: 7, replica: 10 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -291.676394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.676394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.676394 (E_RNA) where: Base-Base interactions energy: -135.623 where: short stacking energy: -84.239 Base-Backbone interact. energy: -0.459 local terms energy: -155.594380 where: bonds (distance) C4'-P energy: -32.720 bonds (distance) P-C4' energy: -44.545 flat angles C4'-P-C4' energy: -36.737 flat angles P-C4'-P energy: -26.632 tors. eta vs tors. theta energy: -14.960 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: 2 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -222.807871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.807871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.807871 (E_RNA) where: Base-Base interactions energy: -95.123 where: short stacking energy: -81.214 Base-Backbone interact. energy: 0.338 local terms energy: -128.023315 where: bonds (distance) C4'-P energy: -35.915 bonds (distance) P-C4' energy: -33.154 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -24.126 tors. eta vs tors. theta energy: -3.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -184.903484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.903484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.903484 (E_RNA) where: Base-Base interactions energy: -71.078 where: short stacking energy: -47.329 Base-Backbone interact. energy: -0.241 local terms energy: -113.584009 where: bonds (distance) C4'-P energy: -35.432 bonds (distance) P-C4' energy: -32.157 flat angles C4'-P-C4' energy: -24.291 flat angles P-C4'-P energy: -24.062 tors. eta vs tors. theta energy: 2.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -186.191221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.191221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.191221 (E_RNA) where: Base-Base interactions energy: -68.431 where: short stacking energy: -53.932 Base-Backbone interact. energy: 2.340 local terms energy: -120.099354 where: bonds (distance) C4'-P energy: -33.184 bonds (distance) P-C4' energy: -34.096 flat angles C4'-P-C4' energy: -35.300 flat angles P-C4'-P energy: -22.107 tors. eta vs tors. theta energy: 4.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -716.094364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.094364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.094364 (E_RNA) where: Base-Base interactions energy: -489.208 where: short stacking energy: -207.866 Base-Backbone interact. energy: -0.032 local terms energy: -226.854462 where: bonds (distance) C4'-P energy: -40.289 bonds (distance) P-C4' energy: -41.539 flat angles C4'-P-C4' energy: -47.435 flat angles P-C4'-P energy: -35.081 tors. eta vs tors. theta energy: -62.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -712.334618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.334618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.334618 (E_RNA) where: Base-Base interactions energy: -495.036 where: short stacking energy: -218.097 Base-Backbone interact. energy: -0.796 local terms energy: -216.503446 where: bonds (distance) C4'-P energy: -39.518 bonds (distance) P-C4' energy: -35.226 flat angles C4'-P-C4' energy: -44.654 flat angles P-C4'-P energy: -33.317 tors. eta vs tors. theta energy: -63.789 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: 3, replica: 9 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -676.243093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.243093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.243093 (E_RNA) where: Base-Base interactions energy: -455.007 where: short stacking energy: -210.706 Base-Backbone interact. energy: -0.118 local terms energy: -221.117721 where: bonds (distance) C4'-P energy: -34.741 bonds (distance) P-C4' energy: -45.214 flat angles C4'-P-C4' energy: -45.309 flat angles P-C4'-P energy: -29.829 tors. eta vs tors. theta energy: -66.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -652.599360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.599360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.599360 (E_RNA) where: Base-Base interactions energy: -443.448 where: short stacking energy: -195.179 Base-Backbone interact. energy: -0.107 local terms energy: -209.045144 where: bonds (distance) C4'-P energy: -37.472 bonds (distance) P-C4' energy: -42.780 flat angles C4'-P-C4' energy: -47.114 flat angles P-C4'-P energy: -26.511 tors. eta vs tors. theta energy: -55.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -624.827507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.827507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.827507 (E_RNA) where: Base-Base interactions energy: -428.375 where: short stacking energy: -185.859 Base-Backbone interact. energy: 0.735 local terms energy: -197.187415 where: bonds (distance) C4'-P energy: -37.381 bonds (distance) P-C4' energy: -45.362 flat angles C4'-P-C4' energy: -39.104 flat angles P-C4'-P energy: -23.441 tors. eta vs tors. theta energy: -51.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -536.395411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.395411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.395411 (E_RNA) where: Base-Base interactions energy: -357.144 where: short stacking energy: -161.389 Base-Backbone interact. energy: 1.608 local terms energy: -180.859431 where: bonds (distance) C4'-P energy: -37.978 bonds (distance) P-C4' energy: -29.619 flat angles C4'-P-C4' energy: -40.245 flat angles P-C4'-P energy: -24.030 tors. eta vs tors. theta energy: -48.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -278.862492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.862492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.862492 (E_RNA) where: Base-Base interactions energy: -146.810 where: short stacking energy: -82.655 Base-Backbone interact. energy: -1.030 local terms energy: -131.022203 where: bonds (distance) C4'-P energy: -41.528 bonds (distance) P-C4' energy: -39.230 flat angles C4'-P-C4' energy: -24.593 flat angles P-C4'-P energy: -15.448 tors. eta vs tors. theta energy: -10.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -214.846537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.846537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.846537 (E_RNA) where: Base-Base interactions energy: -100.431 where: short stacking energy: -75.756 Base-Backbone interact. energy: -0.443 local terms energy: -113.972589 where: bonds (distance) C4'-P energy: -39.037 bonds (distance) P-C4' energy: -34.222 flat angles C4'-P-C4' energy: -26.092 flat angles P-C4'-P energy: -11.478 tors. eta vs tors. theta energy: -3.143 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: 9, replica: 2 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -189.388069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.388069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.388069 (E_RNA) where: Base-Base interactions energy: -66.780 where: short stacking energy: -45.555 Base-Backbone interact. energy: -0.940 local terms energy: -121.667763 where: bonds (distance) C4'-P energy: -40.749 bonds (distance) P-C4' energy: -35.732 flat angles C4'-P-C4' energy: -31.423 flat angles P-C4'-P energy: -17.899 tors. eta vs tors. theta energy: 4.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -208.992684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.992684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.992684 (E_RNA) where: Base-Base interactions energy: -75.192 where: short stacking energy: -75.142 Base-Backbone interact. energy: 1.696 local terms energy: -135.496756 where: bonds (distance) C4'-P energy: -25.974 bonds (distance) P-C4' energy: -41.592 flat angles C4'-P-C4' energy: -32.859 flat angles P-C4'-P energy: -26.525 tors. eta vs tors. theta energy: -8.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -737.348556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.348556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.348556 (E_RNA) where: Base-Base interactions energy: -512.973 where: short stacking energy: -225.556 Base-Backbone interact. energy: 0.005 local terms energy: -224.381260 where: bonds (distance) C4'-P energy: -36.398 bonds (distance) P-C4' energy: -39.280 flat angles C4'-P-C4' energy: -44.129 flat angles P-C4'-P energy: -33.314 tors. eta vs tors. theta energy: -71.260 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: 2, replica: 5 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -712.598857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.598857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.598857 (E_RNA) where: Base-Base interactions energy: -483.656 where: short stacking energy: -210.065 Base-Backbone interact. energy: -0.672 local terms energy: -228.271556 where: bonds (distance) C4'-P energy: -42.615 bonds (distance) P-C4' energy: -40.138 flat angles C4'-P-C4' energy: -45.919 flat angles P-C4'-P energy: -31.270 tors. eta vs tors. theta energy: -68.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -671.961606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.961606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.961606 (E_RNA) where: Base-Base interactions energy: -467.673 where: short stacking energy: -189.018 Base-Backbone interact. energy: -0.218 local terms energy: -204.070746 where: bonds (distance) C4'-P energy: -36.749 bonds (distance) P-C4' energy: -36.662 flat angles C4'-P-C4' energy: -45.335 flat angles P-C4'-P energy: -27.839 tors. eta vs tors. theta energy: -57.486 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: 9 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -657.120672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.120672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.120672 (E_RNA) where: Base-Base interactions energy: -454.914 where: short stacking energy: -196.780 Base-Backbone interact. energy: -0.159 local terms energy: -202.047510 where: bonds (distance) C4'-P energy: -38.199 bonds (distance) P-C4' energy: -29.131 flat angles C4'-P-C4' energy: -44.349 flat angles P-C4'-P energy: -30.482 tors. eta vs tors. theta energy: -59.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -633.391850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.391850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.391850 (E_RNA) where: Base-Base interactions energy: -440.029 where: short stacking energy: -192.194 Base-Backbone interact. energy: -0.915 local terms energy: -192.448222 where: bonds (distance) C4'-P energy: -38.987 bonds (distance) P-C4' energy: -21.893 flat angles C4'-P-C4' energy: -44.473 flat angles P-C4'-P energy: -31.791 tors. eta vs tors. theta energy: -55.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -456.853838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.853838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.853838 (E_RNA) where: Base-Base interactions energy: -294.058 where: short stacking energy: -138.140 Base-Backbone interact. energy: -0.587 local terms energy: -162.208883 where: bonds (distance) C4'-P energy: -32.121 bonds (distance) P-C4' energy: -36.083 flat angles C4'-P-C4' energy: -35.381 flat angles P-C4'-P energy: -19.561 tors. eta vs tors. theta energy: -39.063 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: 7, replica: 10 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -377.848512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.848512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.848512 (E_RNA) where: Base-Base interactions energy: -208.287 where: short stacking energy: -124.411 Base-Backbone interact. energy: -0.393 local terms energy: -169.168034 where: bonds (distance) C4'-P energy: -34.973 bonds (distance) P-C4' energy: -40.249 flat angles C4'-P-C4' energy: -42.044 flat angles P-C4'-P energy: -20.287 tors. eta vs tors. theta energy: -31.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -248.428811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.428811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.428811 (E_RNA) where: Base-Base interactions energy: -112.032 where: short stacking energy: -78.359 Base-Backbone interact. energy: -1.103 local terms energy: -135.293334 where: bonds (distance) C4'-P energy: -39.941 bonds (distance) P-C4' energy: -35.272 flat angles C4'-P-C4' energy: -41.734 flat angles P-C4'-P energy: -15.406 tors. eta vs tors. theta energy: -2.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -185.358207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.358207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.358207 (E_RNA) where: Base-Base interactions energy: -72.446 where: short stacking energy: -64.987 Base-Backbone interact. energy: 1.724 local terms energy: -114.635858 where: bonds (distance) C4'-P energy: -34.529 bonds (distance) P-C4' energy: -25.297 flat angles C4'-P-C4' energy: -32.107 flat angles P-C4'-P energy: -20.419 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: 10, replica: 2 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -182.431767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.431767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.431767 (E_RNA) where: Base-Base interactions energy: -55.993 where: short stacking energy: -34.595 Base-Backbone interact. energy: -0.640 local terms energy: -125.799022 where: bonds (distance) C4'-P energy: -36.052 bonds (distance) P-C4' energy: -40.903 flat angles C4'-P-C4' energy: -37.042 flat angles P-C4'-P energy: -13.964 tors. eta vs tors. theta energy: 2.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -724.225798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.225798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.225798 (E_RNA) where: Base-Base interactions energy: -493.264 where: short stacking energy: -216.896 Base-Backbone interact. energy: -0.173 local terms energy: -230.789075 where: bonds (distance) C4'-P energy: -40.946 bonds (distance) P-C4' energy: -38.669 flat angles C4'-P-C4' energy: -47.362 flat angles P-C4'-P energy: -33.230 tors. eta vs tors. theta energy: -70.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -697.186219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.186219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.186219 (E_RNA) where: Base-Base interactions energy: -464.664 where: short stacking energy: -179.110 Base-Backbone interact. energy: -0.902 local terms energy: -231.620902 where: bonds (distance) C4'-P energy: -50.984 bonds (distance) P-C4' energy: -41.515 flat angles C4'-P-C4' energy: -47.074 flat angles P-C4'-P energy: -33.168 tors. eta vs tors. theta energy: -58.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -682.903832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.903832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.903832 (E_RNA) where: Base-Base interactions energy: -471.369 where: short stacking energy: -192.523 Base-Backbone interact. energy: 0.188 local terms energy: -211.722369 where: bonds (distance) C4'-P energy: -39.607 bonds (distance) P-C4' energy: -34.718 flat angles C4'-P-C4' energy: -42.362 flat angles P-C4'-P energy: -32.955 tors. eta vs tors. theta energy: -62.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -657.200126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.200126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.200126 (E_RNA) where: Base-Base interactions energy: -442.064 where: short stacking energy: -204.673 Base-Backbone interact. energy: -1.877 local terms energy: -213.258584 where: bonds (distance) C4'-P energy: -38.524 bonds (distance) P-C4' energy: -38.834 flat angles C4'-P-C4' energy: -45.065 flat angles P-C4'-P energy: -28.518 tors. eta vs tors. theta energy: -62.319 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: 9 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -651.542179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.542179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.542179 (E_RNA) where: Base-Base interactions energy: -431.291 where: short stacking energy: -178.647 Base-Backbone interact. energy: 0.147 local terms energy: -220.398310 where: bonds (distance) C4'-P energy: -38.152 bonds (distance) P-C4' energy: -45.746 flat angles C4'-P-C4' energy: -45.882 flat angles P-C4'-P energy: -30.979 tors. eta vs tors. theta energy: -59.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -475.703123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.703123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.703123 (E_RNA) where: Base-Base interactions energy: -289.389 where: short stacking energy: -151.913 Base-Backbone interact. energy: 0.010 local terms energy: -186.323694 where: bonds (distance) C4'-P energy: -36.153 bonds (distance) P-C4' energy: -40.973 flat angles C4'-P-C4' energy: -39.827 flat angles P-C4'-P energy: -27.223 tors. eta vs tors. theta energy: -42.148 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: 7, replica: 10 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -331.537430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.537430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.537430 (E_RNA) where: Base-Base interactions energy: -176.914 where: short stacking energy: -97.086 Base-Backbone interact. energy: -0.400 local terms energy: -154.223353 where: bonds (distance) C4'-P energy: -37.096 bonds (distance) P-C4' energy: -41.871 flat angles C4'-P-C4' energy: -34.687 flat angles P-C4'-P energy: -28.878 tors. eta vs tors. theta energy: -11.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -208.095082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.095082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.095082 (E_RNA) where: Base-Base interactions energy: -94.422 where: short stacking energy: -49.973 Base-Backbone interact. energy: 0.529 local terms energy: -114.202238 where: bonds (distance) C4'-P energy: -31.628 bonds (distance) P-C4' energy: -42.642 flat angles C4'-P-C4' energy: -22.295 flat angles P-C4'-P energy: -20.198 tors. eta vs tors. theta energy: 2.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -189.551645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.551645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.551645 (E_RNA) where: Base-Base interactions energy: -72.159 where: short stacking energy: -62.333 Base-Backbone interact. energy: -0.748 local terms energy: -116.644973 where: bonds (distance) C4'-P energy: -28.310 bonds (distance) P-C4' energy: -38.742 flat angles C4'-P-C4' energy: -34.171 flat angles P-C4'-P energy: -15.187 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: 2 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -190.335699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.335699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.335699 (E_RNA) where: Base-Base interactions energy: -60.156 where: short stacking energy: -51.547 Base-Backbone interact. energy: -0.837 local terms energy: -129.342487 where: bonds (distance) C4'-P energy: -40.145 bonds (distance) P-C4' energy: -39.216 flat angles C4'-P-C4' energy: -34.530 flat angles P-C4'-P energy: -18.672 tors. eta vs tors. theta energy: 3.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -709.774112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.774112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.774112 (E_RNA) where: Base-Base interactions energy: -477.060 where: short stacking energy: -208.650 Base-Backbone interact. energy: 0.436 local terms energy: -233.149479 where: bonds (distance) C4'-P energy: -40.984 bonds (distance) P-C4' energy: -36.415 flat angles C4'-P-C4' energy: -50.034 flat angles P-C4'-P energy: -38.874 tors. eta vs tors. theta energy: -66.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -698.592545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.592545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.592545 (E_RNA) where: Base-Base interactions energy: -474.555 where: short stacking energy: -202.985 Base-Backbone interact. energy: -0.824 local terms energy: -223.213527 where: bonds (distance) C4'-P energy: -31.120 bonds (distance) P-C4' energy: -41.257 flat angles C4'-P-C4' energy: -46.383 flat angles P-C4'-P energy: -39.789 tors. eta vs tors. theta energy: -64.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -686.761955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.761955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.761955 (E_RNA) where: Base-Base interactions energy: -471.261 where: short stacking energy: -198.063 Base-Backbone interact. energy: -0.063 local terms energy: -215.438419 where: bonds (distance) C4'-P energy: -37.644 bonds (distance) P-C4' energy: -42.275 flat angles C4'-P-C4' energy: -43.509 flat angles P-C4'-P energy: -31.495 tors. eta vs tors. theta energy: -60.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -666.137991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.137991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.137991 (E_RNA) where: Base-Base interactions energy: -460.651 where: short stacking energy: -208.772 Base-Backbone interact. energy: -0.608 local terms energy: -204.878916 where: bonds (distance) C4'-P energy: -41.528 bonds (distance) P-C4' energy: -29.170 flat angles C4'-P-C4' energy: -48.970 flat angles P-C4'-P energy: -27.639 tors. eta vs tors. theta energy: -57.573 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: 5, replica: 9 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -636.709722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.709722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.709722 (E_RNA) where: Base-Base interactions energy: -440.241 where: short stacking energy: -183.455 Base-Backbone interact. energy: -0.024 local terms energy: -196.444248 where: bonds (distance) C4'-P energy: -33.751 bonds (distance) P-C4' energy: -41.521 flat angles C4'-P-C4' energy: -41.458 flat angles P-C4'-P energy: -25.795 tors. eta vs tors. theta energy: -53.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -442.749573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.749573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.749573 (E_RNA) where: Base-Base interactions energy: -268.160 where: short stacking energy: -126.120 Base-Backbone interact. energy: -0.598 local terms energy: -173.990952 where: bonds (distance) C4'-P energy: -41.333 bonds (distance) P-C4' energy: -44.174 flat angles C4'-P-C4' energy: -39.246 flat angles P-C4'-P energy: -20.798 tors. eta vs tors. theta energy: -28.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -342.627866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.627866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.627866 (E_RNA) where: Base-Base interactions energy: -197.515 where: short stacking energy: -107.934 Base-Backbone interact. energy: -0.412 local terms energy: -144.699986 where: bonds (distance) C4'-P energy: -24.836 bonds (distance) P-C4' energy: -40.571 flat angles C4'-P-C4' energy: -37.550 flat angles P-C4'-P energy: -15.566 tors. eta vs tors. theta energy: -26.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -210.998703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.998703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.998703 (E_RNA) where: Base-Base interactions energy: -81.325 where: short stacking energy: -66.338 Base-Backbone interact. energy: 2.287 local terms energy: -131.961119 where: bonds (distance) C4'-P energy: -36.873 bonds (distance) P-C4' energy: -34.734 flat angles C4'-P-C4' energy: -39.781 flat angles P-C4'-P energy: -24.418 tors. eta vs tors. theta energy: 3.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -223.073606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.073606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.073606 (E_RNA) where: Base-Base interactions energy: -85.601 where: short stacking energy: -79.445 Base-Backbone interact. energy: -1.108 local terms energy: -136.364442 where: bonds (distance) C4'-P energy: -28.408 bonds (distance) P-C4' energy: -39.609 flat angles C4'-P-C4' energy: -34.543 flat angles P-C4'-P energy: -24.070 tors. eta vs tors. theta energy: -9.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -195.872037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.872037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.872037 (E_RNA) where: Base-Base interactions energy: -71.068 where: short stacking energy: -65.207 Base-Backbone interact. energy: -0.638 local terms energy: -124.165560 where: bonds (distance) C4'-P energy: -30.720 bonds (distance) P-C4' energy: -39.525 flat angles C4'-P-C4' energy: -38.079 flat angles P-C4'-P energy: -22.005 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: 1, replica: 6 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -710.073146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.073146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.073146 (E_RNA) where: Base-Base interactions energy: -491.610 where: short stacking energy: -206.183 Base-Backbone interact. energy: -0.407 local terms energy: -218.055855 where: bonds (distance) C4'-P energy: -36.717 bonds (distance) P-C4' energy: -42.841 flat angles C4'-P-C4' energy: -46.823 flat angles P-C4'-P energy: -30.447 tors. eta vs tors. theta energy: -61.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -691.631167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.631167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.631167 (E_RNA) where: Base-Base interactions energy: -482.689 where: short stacking energy: -202.996 Base-Backbone interact. energy: 3.527 local terms energy: -212.469075 where: bonds (distance) C4'-P energy: -42.794 bonds (distance) P-C4' energy: -41.657 flat angles C4'-P-C4' energy: -41.296 flat angles P-C4'-P energy: -29.892 tors. eta vs tors. theta energy: -56.829 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: 5 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -681.411716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.411716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.411716 (E_RNA) where: Base-Base interactions energy: -465.996 where: short stacking energy: -196.720 Base-Backbone interact. energy: -0.680 local terms energy: -214.735127 where: bonds (distance) C4'-P energy: -37.904 bonds (distance) P-C4' energy: -41.373 flat angles C4'-P-C4' energy: -43.562 flat angles P-C4'-P energy: -30.613 tors. eta vs tors. theta energy: -61.283 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: 1 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -656.678778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.678778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.678778 (E_RNA) where: Base-Base interactions energy: -448.253 where: short stacking energy: -200.191 Base-Backbone interact. energy: -0.280 local terms energy: -208.146209 where: bonds (distance) C4'-P energy: -35.877 bonds (distance) P-C4' energy: -35.629 flat angles C4'-P-C4' energy: -46.370 flat angles P-C4'-P energy: -31.195 tors. eta vs tors. theta energy: -59.076 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: 9 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -638.359676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.359676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.359676 (E_RNA) where: Base-Base interactions energy: -445.673 where: short stacking energy: -194.102 Base-Backbone interact. energy: -0.090 local terms energy: -192.596874 where: bonds (distance) C4'-P energy: -34.625 bonds (distance) P-C4' energy: -37.055 flat angles C4'-P-C4' energy: -40.041 flat angles P-C4'-P energy: -24.847 tors. eta vs tors. theta energy: -56.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -472.784200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.784200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.784200 (E_RNA) where: Base-Base interactions energy: -295.718 where: short stacking energy: -134.241 Base-Backbone interact. energy: -0.315 local terms energy: -176.750957 where: bonds (distance) C4'-P energy: -37.955 bonds (distance) P-C4' energy: -40.660 flat angles C4'-P-C4' energy: -37.905 flat angles P-C4'-P energy: -24.048 tors. eta vs tors. theta energy: -36.184 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: 10 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -338.005904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.005904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.005904 (E_RNA) where: Base-Base interactions energy: -194.260 where: short stacking energy: -100.950 Base-Backbone interact. energy: -1.216 local terms energy: -142.529439 where: bonds (distance) C4'-P energy: -27.816 bonds (distance) P-C4' energy: -40.039 flat angles C4'-P-C4' energy: -39.392 flat angles P-C4'-P energy: -20.577 tors. eta vs tors. theta energy: -14.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -226.344168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.344168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.344168 (E_RNA) where: Base-Base interactions energy: -80.283 where: short stacking energy: -62.998 Base-Backbone interact. energy: -0.320 local terms energy: -145.740836 where: bonds (distance) C4'-P energy: -36.041 bonds (distance) P-C4' energy: -40.092 flat angles C4'-P-C4' energy: -31.793 flat angles P-C4'-P energy: -27.606 tors. eta vs tors. theta energy: -10.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -194.174763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.174763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.174763 (E_RNA) where: Base-Base interactions energy: -86.900 where: short stacking energy: -73.912 Base-Backbone interact. energy: -0.281 local terms energy: -106.994160 where: bonds (distance) C4'-P energy: -33.080 bonds (distance) P-C4' energy: -34.683 flat angles C4'-P-C4' energy: -35.706 flat angles P-C4'-P energy: -9.734 tors. eta vs tors. theta energy: 6.209 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: 7 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -184.103258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.103258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.103258 (E_RNA) where: Base-Base interactions energy: -72.968 where: short stacking energy: -60.909 Base-Backbone interact. energy: 0.431 local terms energy: -111.565920 where: bonds (distance) C4'-P energy: -29.449 bonds (distance) P-C4' energy: -33.292 flat angles C4'-P-C4' energy: -25.997 flat angles P-C4'-P energy: -29.575 tors. eta vs tors. theta energy: 6.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -707.946164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.946164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.946164 (E_RNA) where: Base-Base interactions energy: -480.690 where: short stacking energy: -200.086 Base-Backbone interact. energy: -0.136 local terms energy: -227.120055 where: bonds (distance) C4'-P energy: -45.801 bonds (distance) P-C4' energy: -38.116 flat angles C4'-P-C4' energy: -49.592 flat angles P-C4'-P energy: -33.977 tors. eta vs tors. theta energy: -59.634 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: 3 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -657.978509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.978509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.978509 (E_RNA) where: Base-Base interactions energy: -450.881 where: short stacking energy: -176.922 Base-Backbone interact. energy: -0.301 local terms energy: -206.796894 where: bonds (distance) C4'-P energy: -41.667 bonds (distance) P-C4' energy: -38.603 flat angles C4'-P-C4' energy: -46.779 flat angles P-C4'-P energy: -29.144 tors. eta vs tors. theta energy: -50.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -705.204087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.204087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.204087 (E_RNA) where: Base-Base interactions energy: -483.641 where: short stacking energy: -201.567 Base-Backbone interact. energy: -0.860 local terms energy: -220.702537 where: bonds (distance) C4'-P energy: -36.294 bonds (distance) P-C4' energy: -38.524 flat angles C4'-P-C4' energy: -46.804 flat angles P-C4'-P energy: -34.094 tors. eta vs tors. theta energy: -64.986 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: 4, replica: 1 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -663.805756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.805756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.805756 (E_RNA) where: Base-Base interactions energy: -462.982 where: short stacking energy: -210.415 Base-Backbone interact. energy: -0.200 local terms energy: -200.624068 where: bonds (distance) C4'-P energy: -32.865 bonds (distance) P-C4' energy: -39.779 flat angles C4'-P-C4' energy: -35.322 flat angles P-C4'-P energy: -28.768 tors. eta vs tors. theta energy: -63.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -644.128088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.128088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.128088 (E_RNA) where: Base-Base interactions energy: -439.687 where: short stacking energy: -192.905 Base-Backbone interact. energy: -0.126 local terms energy: -204.314858 where: bonds (distance) C4'-P energy: -30.398 bonds (distance) P-C4' energy: -38.779 flat angles C4'-P-C4' energy: -46.727 flat angles P-C4'-P energy: -29.312 tors. eta vs tors. theta energy: -59.099 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: 258 Temperature: 1.150000 Total energy: -523.563423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.563423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.563423 (E_RNA) where: Base-Base interactions energy: -346.091 where: short stacking energy: -156.922 Base-Backbone interact. energy: 0.529 local terms energy: -178.001658 where: bonds (distance) C4'-P energy: -35.892 bonds (distance) P-C4' energy: -34.951 flat angles C4'-P-C4' energy: -35.941 flat angles P-C4'-P energy: -30.947 tors. eta vs tors. theta energy: -40.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -347.519624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.519624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.519624 (E_RNA) where: Base-Base interactions energy: -199.563 where: short stacking energy: -101.060 Base-Backbone interact. energy: -1.313 local terms energy: -146.642931 where: bonds (distance) C4'-P energy: -40.064 bonds (distance) P-C4' energy: -28.802 flat angles C4'-P-C4' energy: -35.891 flat angles P-C4'-P energy: -22.373 tors. eta vs tors. theta energy: -19.513 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: 8, replica: 8 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -225.523712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.523712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.523712 (E_RNA) where: Base-Base interactions energy: -90.829 where: short stacking energy: -76.265 Base-Backbone interact. energy: 1.051 local terms energy: -135.745976 where: bonds (distance) C4'-P energy: -34.070 bonds (distance) P-C4' energy: -39.480 flat angles C4'-P-C4' energy: -32.243 flat angles P-C4'-P energy: -24.979 tors. eta vs tors. theta energy: -4.973 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: 7 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -204.387268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.387268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.387268 (E_RNA) where: Base-Base interactions energy: -85.315 where: short stacking energy: -75.670 Base-Backbone interact. energy: 0.847 local terms energy: -119.919230 where: bonds (distance) C4'-P energy: -35.891 bonds (distance) P-C4' energy: -37.949 flat angles C4'-P-C4' energy: -28.883 flat angles P-C4'-P energy: -10.068 tors. eta vs tors. theta energy: -7.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -184.254837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.254837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.254837 (E_RNA) where: Base-Base interactions energy: -77.299 where: short stacking energy: -59.764 Base-Backbone interact. energy: 1.299 local terms energy: -108.254696 where: bonds (distance) C4'-P energy: -26.395 bonds (distance) P-C4' energy: -38.387 flat angles C4'-P-C4' energy: -29.212 flat angles P-C4'-P energy: -17.415 tors. eta vs tors. theta energy: 3.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -723.352167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.352167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.352167 (E_RNA) where: Base-Base interactions energy: -488.756 where: short stacking energy: -216.968 Base-Backbone interact. energy: -0.960 local terms energy: -233.636150 where: bonds (distance) C4'-P energy: -38.409 bonds (distance) P-C4' energy: -44.579 flat angles C4'-P-C4' energy: -49.031 flat angles P-C4'-P energy: -30.641 tors. eta vs tors. theta energy: -70.976 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: 259 Temperature: 0.950000 Total energy: -706.631021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.631021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.631021 (E_RNA) where: Base-Base interactions energy: -484.376 where: short stacking energy: -210.155 Base-Backbone interact. energy: -0.435 local terms energy: -221.820139 where: bonds (distance) C4'-P energy: -40.443 bonds (distance) P-C4' energy: -37.241 flat angles C4'-P-C4' energy: -52.336 flat angles P-C4'-P energy: -24.051 tors. eta vs tors. theta energy: -67.748 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: 3 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -657.008612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.008612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.008612 (E_RNA) where: Base-Base interactions energy: -450.777 where: short stacking energy: -183.826 Base-Backbone interact. energy: -0.095 local terms energy: -206.137386 where: bonds (distance) C4'-P energy: -42.309 bonds (distance) P-C4' energy: -44.552 flat angles C4'-P-C4' energy: -38.122 flat angles P-C4'-P energy: -30.525 tors. eta vs tors. theta energy: -50.629 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: 4, replica: 1 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -656.099103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.099103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.099103 (E_RNA) where: Base-Base interactions energy: -450.714 where: short stacking energy: -187.028 Base-Backbone interact. energy: -0.050 local terms energy: -205.335641 where: bonds (distance) C4'-P energy: -30.894 bonds (distance) P-C4' energy: -46.310 flat angles C4'-P-C4' energy: -44.908 flat angles P-C4'-P energy: -26.177 tors. eta vs tors. theta energy: -57.047 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: 9 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -637.631417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.631417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.631417 (E_RNA) where: Base-Base interactions energy: -440.995 where: short stacking energy: -186.206 Base-Backbone interact. energy: -0.196 local terms energy: -196.440171 where: bonds (distance) C4'-P energy: -42.627 bonds (distance) P-C4' energy: -28.868 flat angles C4'-P-C4' energy: -40.602 flat angles P-C4'-P energy: -30.761 tors. eta vs tors. theta energy: -53.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -545.580655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.580655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.580655 (E_RNA) where: Base-Base interactions energy: -353.037 where: short stacking energy: -163.916 Base-Backbone interact. energy: -0.010 local terms energy: -192.533957 where: bonds (distance) C4'-P energy: -32.368 bonds (distance) P-C4' energy: -35.910 flat angles C4'-P-C4' energy: -48.108 flat angles P-C4'-P energy: -25.667 tors. eta vs tors. theta energy: -50.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -328.552207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.552207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.552207 (E_RNA) where: Base-Base interactions energy: -180.279 where: short stacking energy: -99.991 Base-Backbone interact. energy: -2.089 local terms energy: -146.183575 where: bonds (distance) C4'-P energy: -31.786 bonds (distance) P-C4' energy: -36.218 flat angles C4'-P-C4' energy: -40.498 flat angles P-C4'-P energy: -23.899 tors. eta vs tors. theta energy: -13.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -200.403440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.403440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.403440 (E_RNA) where: Base-Base interactions energy: -70.279 where: short stacking energy: -51.485 Base-Backbone interact. energy: -0.834 local terms energy: -129.290576 where: bonds (distance) C4'-P energy: -40.323 bonds (distance) P-C4' energy: -38.280 flat angles C4'-P-C4' energy: -32.062 flat angles P-C4'-P energy: -23.808 tors. eta vs tors. theta energy: 5.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -193.417038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.417038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.417038 (E_RNA) where: Base-Base interactions energy: -75.723 where: short stacking energy: -39.554 Base-Backbone interact. energy: -1.080 local terms energy: -116.614039 where: bonds (distance) C4'-P energy: -37.455 bonds (distance) P-C4' energy: -41.652 flat angles C4'-P-C4' energy: -36.645 flat angles P-C4'-P energy: -12.615 tors. eta vs tors. theta energy: 11.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -187.511511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.511511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.511511 (E_RNA) where: Base-Base interactions energy: -64.408 where: short stacking energy: -55.120 Base-Backbone interact. energy: -0.024 local terms energy: -123.079744 where: bonds (distance) C4'-P energy: -38.943 bonds (distance) P-C4' energy: -43.607 flat angles C4'-P-C4' energy: -22.470 flat angles P-C4'-P energy: -17.942 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: 6 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -715.702727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.702727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.702727 (E_RNA) where: Base-Base interactions energy: -486.991 where: short stacking energy: -193.886 Base-Backbone interact. energy: -0.512 local terms energy: -228.199130 where: bonds (distance) C4'-P energy: -45.877 bonds (distance) P-C4' energy: -44.453 flat angles C4'-P-C4' energy: -47.497 flat angles P-C4'-P energy: -27.940 tors. eta vs tors. theta energy: -62.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -700.837898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.837898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.837898 (E_RNA) where: Base-Base interactions energy: -488.690 where: short stacking energy: -199.449 Base-Backbone interact. energy: -0.484 local terms energy: -211.664351 where: bonds (distance) C4'-P energy: -36.973 bonds (distance) P-C4' energy: -36.918 flat angles C4'-P-C4' energy: -47.991 flat angles P-C4'-P energy: -31.030 tors. eta vs tors. theta energy: -58.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -661.667427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.667427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.667427 (E_RNA) where: Base-Base interactions energy: -468.268 where: short stacking energy: -195.821 Base-Backbone interact. energy: -0.457 local terms energy: -192.942537 where: bonds (distance) C4'-P energy: -30.604 bonds (distance) P-C4' energy: -40.482 flat angles C4'-P-C4' energy: -42.357 flat angles P-C4'-P energy: -29.133 tors. eta vs tors. theta energy: -50.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -639.624028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.624028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.624028 (E_RNA) where: Base-Base interactions energy: -438.847 where: short stacking energy: -191.733 Base-Backbone interact. energy: 2.854 local terms energy: -203.630843 where: bonds (distance) C4'-P energy: -36.987 bonds (distance) P-C4' energy: -39.756 flat angles C4'-P-C4' energy: -43.762 flat angles P-C4'-P energy: -28.630 tors. eta vs tors. theta energy: -54.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -642.758322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.758322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.758322 (E_RNA) where: Base-Base interactions energy: -444.957 where: short stacking energy: -187.906 Base-Backbone interact. energy: -0.391 local terms energy: -197.410335 where: bonds (distance) C4'-P energy: -31.534 bonds (distance) P-C4' energy: -37.501 flat angles C4'-P-C4' energy: -43.713 flat angles P-C4'-P energy: -29.000 tors. eta vs tors. theta energy: -55.663 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: 6, replica: 4 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -528.271299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.271299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.271299 (E_RNA) where: Base-Base interactions energy: -358.356 where: short stacking energy: -152.148 Base-Backbone interact. energy: -0.478 local terms energy: -169.436788 where: bonds (distance) C4'-P energy: -36.310 bonds (distance) P-C4' energy: -37.786 flat angles C4'-P-C4' energy: -38.434 flat angles P-C4'-P energy: -14.245 tors. eta vs tors. theta energy: -42.661 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: 10 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -323.957923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.957923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.957923 (E_RNA) where: Base-Base interactions energy: -191.086 where: short stacking energy: -105.573 Base-Backbone interact. energy: -0.254 local terms energy: -132.618283 where: bonds (distance) C4'-P energy: -35.184 bonds (distance) P-C4' energy: -34.824 flat angles C4'-P-C4' energy: -38.857 flat angles P-C4'-P energy: -13.413 tors. eta vs tors. theta energy: -10.340 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: 7 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -257.563548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.563548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.563548 (E_RNA) where: Base-Base interactions energy: -114.149 where: short stacking energy: -70.864 Base-Backbone interact. energy: 0.583 local terms energy: -143.998406 where: bonds (distance) C4'-P energy: -38.214 bonds (distance) P-C4' energy: -44.362 flat angles C4'-P-C4' energy: -38.193 flat angles P-C4'-P energy: -20.093 tors. eta vs tors. theta energy: -3.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -205.330233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.330233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.330233 (E_RNA) where: Base-Base interactions energy: -70.015 where: short stacking energy: -61.556 Base-Backbone interact. energy: 0.211 local terms energy: -135.525912 where: bonds (distance) C4'-P energy: -40.304 bonds (distance) P-C4' energy: -36.449 flat angles C4'-P-C4' energy: -27.611 flat angles P-C4'-P energy: -22.325 tors. eta vs tors. theta energy: -8.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -178.500510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.500510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.500510 (E_RNA) where: Base-Base interactions energy: -76.493 where: short stacking energy: -53.020 Base-Backbone interact. energy: 1.841 local terms energy: -103.847972 where: bonds (distance) C4'-P energy: -32.120 bonds (distance) P-C4' energy: -31.348 flat angles C4'-P-C4' energy: -28.226 flat angles P-C4'-P energy: -23.433 tors. eta vs tors. theta energy: 11.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -709.486517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.486517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.486517 (E_RNA) where: Base-Base interactions energy: -475.978 where: short stacking energy: -200.648 Base-Backbone interact. energy: 0.209 local terms energy: -233.717486 where: bonds (distance) C4'-P energy: -47.446 bonds (distance) P-C4' energy: -44.318 flat angles C4'-P-C4' energy: -43.588 flat angles P-C4'-P energy: -36.236 tors. eta vs tors. theta energy: -62.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -675.624698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.624698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.624698 (E_RNA) where: Base-Base interactions energy: -459.462 where: short stacking energy: -188.086 Base-Backbone interact. energy: -0.352 local terms energy: -215.810288 where: bonds (distance) C4'-P energy: -48.012 bonds (distance) P-C4' energy: -46.660 flat angles C4'-P-C4' energy: -42.113 flat angles P-C4'-P energy: -26.214 tors. eta vs tors. theta energy: -52.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -692.262533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.262533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.262533 (E_RNA) where: Base-Base interactions energy: -477.090 where: short stacking energy: -190.618 Base-Backbone interact. energy: -1.093 local terms energy: -214.079869 where: bonds (distance) C4'-P energy: -40.900 bonds (distance) P-C4' energy: -41.424 flat angles C4'-P-C4' energy: -43.043 flat angles P-C4'-P energy: -32.568 tors. eta vs tors. theta energy: -56.145 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: 9 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -639.734296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.734296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.734296 (E_RNA) where: Base-Base interactions energy: -428.253 where: short stacking energy: -195.146 Base-Backbone interact. energy: 0.561 local terms energy: -212.041569 where: bonds (distance) C4'-P energy: -39.319 bonds (distance) P-C4' energy: -36.883 flat angles C4'-P-C4' energy: -46.903 flat angles P-C4'-P energy: -32.656 tors. eta vs tors. theta energy: -56.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -653.471766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.471766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.471766 (E_RNA) where: Base-Base interactions energy: -450.914 where: short stacking energy: -182.433 Base-Backbone interact. energy: -0.772 local terms energy: -201.785927 where: bonds (distance) C4'-P energy: -37.398 bonds (distance) P-C4' energy: -40.691 flat angles C4'-P-C4' energy: -39.721 flat angles P-C4'-P energy: -26.350 tors. eta vs tors. theta energy: -57.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -540.126577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.126577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.126577 (E_RNA) where: Base-Base interactions energy: -340.670 where: short stacking energy: -154.814 Base-Backbone interact. energy: -0.727 local terms energy: -198.729275 where: bonds (distance) C4'-P energy: -38.507 bonds (distance) P-C4' energy: -33.687 flat angles C4'-P-C4' energy: -39.965 flat angles P-C4'-P energy: -35.623 tors. eta vs tors. theta energy: -50.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -327.899611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.899611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.899611 (E_RNA) where: Base-Base interactions energy: -196.500 where: short stacking energy: -112.209 Base-Backbone interact. energy: 1.498 local terms energy: -132.897276 where: bonds (distance) C4'-P energy: -27.885 bonds (distance) P-C4' energy: -31.112 flat angles C4'-P-C4' energy: -29.969 flat angles P-C4'-P energy: -18.927 tors. eta vs tors. theta energy: -25.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -214.479928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.479928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.479928 (E_RNA) where: Base-Base interactions energy: -70.628 where: short stacking energy: -64.432 Base-Backbone interact. energy: -0.281 local terms energy: -143.570894 where: bonds (distance) C4'-P energy: -38.342 bonds (distance) P-C4' energy: -38.909 flat angles C4'-P-C4' energy: -33.026 flat angles P-C4'-P energy: -21.059 tors. eta vs tors. theta energy: -12.235 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: 7 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -236.044557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.044557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.044557 (E_RNA) where: Base-Base interactions energy: -122.565 where: short stacking energy: -78.810 Base-Backbone interact. energy: 2.072 local terms energy: -115.551781 where: bonds (distance) C4'-P energy: -38.374 bonds (distance) P-C4' energy: -20.250 flat angles C4'-P-C4' energy: -28.129 flat angles P-C4'-P energy: -17.730 tors. eta vs tors. theta energy: -11.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -164.587975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.587975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.587975 (E_RNA) where: Base-Base interactions energy: -56.181 where: short stacking energy: -47.615 Base-Backbone interact. energy: 0.115 local terms energy: -108.521946 where: bonds (distance) C4'-P energy: -30.885 bonds (distance) P-C4' energy: -45.112 flat angles C4'-P-C4' energy: -25.839 flat angles P-C4'-P energy: -17.684 tors. eta vs tors. theta energy: 10.998 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: 1, replica: 6 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -695.579795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.579795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.579795 (E_RNA) where: Base-Base interactions energy: -476.067 where: short stacking energy: -200.687 Base-Backbone interact. energy: 0.629 local terms energy: -220.140869 where: bonds (distance) C4'-P energy: -41.256 bonds (distance) P-C4' energy: -44.352 flat angles C4'-P-C4' energy: -44.342 flat angles P-C4'-P energy: -35.251 tors. eta vs tors. theta energy: -54.939 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: 3 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -659.565416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.565416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.565416 (E_RNA) where: Base-Base interactions energy: -460.832 where: short stacking energy: -188.640 Base-Backbone interact. energy: -0.283 local terms energy: -198.450848 where: bonds (distance) C4'-P energy: -34.094 bonds (distance) P-C4' energy: -37.973 flat angles C4'-P-C4' energy: -39.995 flat angles P-C4'-P energy: -35.603 tors. eta vs tors. theta energy: -50.786 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: 9 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -650.396948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.396948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.396948 (E_RNA) where: Base-Base interactions energy: -428.494 where: short stacking energy: -195.078 Base-Backbone interact. energy: -1.663 local terms energy: -220.239676 where: bonds (distance) C4'-P energy: -39.195 bonds (distance) P-C4' energy: -36.781 flat angles C4'-P-C4' energy: -48.653 flat angles P-C4'-P energy: -29.837 tors. eta vs tors. theta energy: -65.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -674.175939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.175939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.175939 (E_RNA) where: Base-Base interactions energy: -453.742 where: short stacking energy: -185.410 Base-Backbone interact. energy: -0.135 local terms energy: -220.299129 where: bonds (distance) C4'-P energy: -38.120 bonds (distance) P-C4' energy: -46.319 flat angles C4'-P-C4' energy: -45.711 flat angles P-C4'-P energy: -34.590 tors. eta vs tors. theta energy: -55.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -639.967527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.967527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.967527 (E_RNA) where: Base-Base interactions energy: -431.572 where: short stacking energy: -185.517 Base-Backbone interact. energy: -0.848 local terms energy: -207.547394 where: bonds (distance) C4'-P energy: -32.768 bonds (distance) P-C4' energy: -41.584 flat angles C4'-P-C4' energy: -46.210 flat angles P-C4'-P energy: -29.198 tors. eta vs tors. theta energy: -57.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -517.693854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.693854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.693854 (E_RNA) where: Base-Base interactions energy: -340.034 where: short stacking energy: -146.324 Base-Backbone interact. energy: -0.790 local terms energy: -176.869507 where: bonds (distance) C4'-P energy: -35.201 bonds (distance) P-C4' energy: -40.958 flat angles C4'-P-C4' energy: -34.030 flat angles P-C4'-P energy: -19.077 tors. eta vs tors. theta energy: -47.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -337.177611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.177611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.177611 (E_RNA) where: Base-Base interactions energy: -189.350 where: short stacking energy: -85.939 Base-Backbone interact. energy: -1.397 local terms energy: -146.430885 where: bonds (distance) C4'-P energy: -39.804 bonds (distance) P-C4' energy: -39.763 flat angles C4'-P-C4' energy: -37.498 flat angles P-C4'-P energy: -15.889 tors. eta vs tors. theta energy: -13.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -198.183511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.183511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.183511 (E_RNA) where: Base-Base interactions energy: -71.600 where: short stacking energy: -70.209 Base-Backbone interact. energy: -0.481 local terms energy: -126.103203 where: bonds (distance) C4'-P energy: -32.842 bonds (distance) P-C4' energy: -35.958 flat angles C4'-P-C4' energy: -30.873 flat angles P-C4'-P energy: -23.030 tors. eta vs tors. theta energy: -3.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -239.252557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.252557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.252557 (E_RNA) where: Base-Base interactions energy: -100.490 where: short stacking energy: -54.458 Base-Backbone interact. energy: -0.497 local terms energy: -138.265293 where: bonds (distance) C4'-P energy: -36.064 bonds (distance) P-C4' energy: -41.414 flat angles C4'-P-C4' energy: -36.361 flat angles P-C4'-P energy: -19.012 tors. eta vs tors. theta energy: -5.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -175.695377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.695377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.695377 (E_RNA) where: Base-Base interactions energy: -59.969 where: short stacking energy: -53.220 Base-Backbone interact. energy: -0.459 local terms energy: -115.267956 where: bonds (distance) C4'-P energy: -34.233 bonds (distance) P-C4' energy: -27.107 flat angles C4'-P-C4' energy: -27.276 flat angles P-C4'-P energy: -28.171 tors. eta vs tors. theta energy: 1.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -709.514982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.514982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.514982 (E_RNA) where: Base-Base interactions energy: -490.186 where: short stacking energy: -201.788 Base-Backbone interact. energy: -0.215 local terms energy: -219.113395 where: bonds (distance) C4'-P energy: -39.017 bonds (distance) P-C4' energy: -39.682 flat angles C4'-P-C4' energy: -46.111 flat angles P-C4'-P energy: -35.422 tors. eta vs tors. theta energy: -58.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -666.209639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.209639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.209639 (E_RNA) where: Base-Base interactions energy: -447.864 where: short stacking energy: -189.440 Base-Backbone interact. energy: -0.296 local terms energy: -218.050330 where: bonds (distance) C4'-P energy: -42.959 bonds (distance) P-C4' energy: -42.847 flat angles C4'-P-C4' energy: -44.975 flat angles P-C4'-P energy: -33.688 tors. eta vs tors. theta energy: -53.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -654.223963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.223963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.223963 (E_RNA) where: Base-Base interactions energy: -459.494 where: short stacking energy: -189.066 Base-Backbone interact. energy: -0.639 local terms energy: -194.091032 where: bonds (distance) C4'-P energy: -28.973 bonds (distance) P-C4' energy: -35.380 flat angles C4'-P-C4' energy: -47.327 flat angles P-C4'-P energy: -29.962 tors. eta vs tors. theta energy: -52.449 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: 5 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -659.192713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.192713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.192713 (E_RNA) where: Base-Base interactions energy: -444.735 where: short stacking energy: -179.185 Base-Backbone interact. energy: -1.056 local terms energy: -213.401531 where: bonds (distance) C4'-P energy: -38.719 bonds (distance) P-C4' energy: -32.058 flat angles C4'-P-C4' energy: -49.220 flat angles P-C4'-P energy: -32.650 tors. eta vs tors. theta energy: -60.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -648.664845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.664845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.664845 (E_RNA) where: Base-Base interactions energy: -441.993 where: short stacking energy: -192.028 Base-Backbone interact. energy: 0.309 local terms energy: -206.980788 where: bonds (distance) C4'-P energy: -39.551 bonds (distance) P-C4' energy: -34.991 flat angles C4'-P-C4' energy: -42.587 flat angles P-C4'-P energy: -28.965 tors. eta vs tors. theta energy: -60.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -527.942270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.942270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.942270 (E_RNA) where: Base-Base interactions energy: -337.382 where: short stacking energy: -151.156 Base-Backbone interact. energy: -0.620 local terms energy: -189.940043 where: bonds (distance) C4'-P energy: -38.780 bonds (distance) P-C4' energy: -38.481 flat angles C4'-P-C4' energy: -39.008 flat angles P-C4'-P energy: -30.682 tors. eta vs tors. theta energy: -42.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -334.685141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.685141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.685141 (E_RNA) where: Base-Base interactions energy: -191.576 where: short stacking energy: -100.925 Base-Backbone interact. energy: 0.910 local terms energy: -144.018839 where: bonds (distance) C4'-P energy: -34.289 bonds (distance) P-C4' energy: -37.545 flat angles C4'-P-C4' energy: -33.928 flat angles P-C4'-P energy: -21.520 tors. eta vs tors. theta energy: -16.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -224.561671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.561671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.561671 (E_RNA) where: Base-Base interactions energy: -109.507 where: short stacking energy: -64.326 Base-Backbone interact. energy: -1.095 local terms energy: -113.959669 where: bonds (distance) C4'-P energy: -32.658 bonds (distance) P-C4' energy: -36.344 flat angles C4'-P-C4' energy: -34.049 flat angles P-C4'-P energy: -11.900 tors. eta vs tors. theta energy: 0.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -204.783953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.783953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.783953 (E_RNA) where: Base-Base interactions energy: -80.329 where: short stacking energy: -69.104 Base-Backbone interact. energy: -0.533 local terms energy: -123.921532 where: bonds (distance) C4'-P energy: -33.039 bonds (distance) P-C4' energy: -36.300 flat angles C4'-P-C4' energy: -34.805 flat angles P-C4'-P energy: -15.207 tors. eta vs tors. theta energy: -4.571 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: 8 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -194.225922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.225922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.225922 (E_RNA) where: Base-Base interactions energy: -73.253 where: short stacking energy: -59.979 Base-Backbone interact. energy: -0.201 local terms energy: -120.771599 where: bonds (distance) C4'-P energy: -35.819 bonds (distance) P-C4' energy: -30.574 flat angles C4'-P-C4' energy: -33.918 flat angles P-C4'-P energy: -19.831 tors. eta vs tors. theta energy: -0.629 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: 264 Temperature: 0.900000 Total energy: -726.226617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.226617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.226617 (E_RNA) where: Base-Base interactions energy: -499.326 where: short stacking energy: -213.129 Base-Backbone interact. energy: 0.027 local terms energy: -226.928329 where: bonds (distance) C4'-P energy: -42.685 bonds (distance) P-C4' energy: -40.692 flat angles C4'-P-C4' energy: -48.454 flat angles P-C4'-P energy: -30.220 tors. eta vs tors. theta energy: -64.877 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: 2, replica: 9 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -642.980379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.980379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.980379 (E_RNA) where: Base-Base interactions energy: -433.247 where: short stacking energy: -183.986 Base-Backbone interact. energy: 0.583 local terms energy: -210.316509 where: bonds (distance) C4'-P energy: -38.242 bonds (distance) P-C4' energy: -41.583 flat angles C4'-P-C4' energy: -45.010 flat angles P-C4'-P energy: -35.498 tors. eta vs tors. theta energy: -49.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -667.727685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.727685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.727685 (E_RNA) where: Base-Base interactions energy: -460.608 where: short stacking energy: -202.589 Base-Backbone interact. energy: -0.571 local terms energy: -206.548999 where: bonds (distance) C4'-P energy: -27.346 bonds (distance) P-C4' energy: -37.768 flat angles C4'-P-C4' energy: -49.898 flat angles P-C4'-P energy: -31.644 tors. eta vs tors. theta energy: -59.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -653.183434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.183434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.183434 (E_RNA) where: Base-Base interactions energy: -455.009 where: short stacking energy: -188.449 Base-Backbone interact. energy: -0.169 local terms energy: -198.004747 where: bonds (distance) C4'-P energy: -39.301 bonds (distance) P-C4' energy: -39.127 flat angles C4'-P-C4' energy: -36.563 flat angles P-C4'-P energy: -24.106 tors. eta vs tors. theta energy: -58.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -626.509009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.509009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.509009 (E_RNA) where: Base-Base interactions energy: -423.269 where: short stacking energy: -173.889 Base-Backbone interact. energy: -0.247 local terms energy: -202.993188 where: bonds (distance) C4'-P energy: -33.951 bonds (distance) P-C4' energy: -43.303 flat angles C4'-P-C4' energy: -38.460 flat angles P-C4'-P energy: -31.282 tors. eta vs tors. theta energy: -55.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -501.466403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.466403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.466403 (E_RNA) where: Base-Base interactions energy: -334.600 where: short stacking energy: -143.324 Base-Backbone interact. energy: -0.115 local terms energy: -166.751598 where: bonds (distance) C4'-P energy: -37.297 bonds (distance) P-C4' energy: -33.535 flat angles C4'-P-C4' energy: -33.650 flat angles P-C4'-P energy: -18.968 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: 7, replica: 10 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -386.622224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.622224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.622224 (E_RNA) where: Base-Base interactions energy: -234.551 where: short stacking energy: -105.080 Base-Backbone interact. energy: 1.539 local terms energy: -153.610706 where: bonds (distance) C4'-P energy: -32.143 bonds (distance) P-C4' energy: -46.795 flat angles C4'-P-C4' energy: -30.675 flat angles P-C4'-P energy: -21.145 tors. eta vs tors. theta energy: -22.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -227.775829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.775829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.775829 (E_RNA) where: Base-Base interactions energy: -103.280 where: short stacking energy: -70.755 Base-Backbone interact. energy: -0.672 local terms energy: -123.823781 where: bonds (distance) C4'-P energy: -23.676 bonds (distance) P-C4' energy: -37.662 flat angles C4'-P-C4' energy: -34.166 flat angles P-C4'-P energy: -28.864 tors. eta vs tors. theta energy: 0.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -189.005306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.005306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.005306 (E_RNA) where: Base-Base interactions energy: -63.440 where: short stacking energy: -53.616 Base-Backbone interact. energy: -1.469 local terms energy: -124.096583 where: bonds (distance) C4'-P energy: -39.410 bonds (distance) P-C4' energy: -37.266 flat angles C4'-P-C4' energy: -24.872 flat angles P-C4'-P energy: -21.084 tors. eta vs tors. theta energy: -1.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -181.743946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.743946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.743946 (E_RNA) where: Base-Base interactions energy: -51.521 where: short stacking energy: -50.272 Base-Backbone interact. energy: -0.464 local terms energy: -129.759151 where: bonds (distance) C4'-P energy: -30.707 bonds (distance) P-C4' energy: -38.130 flat angles C4'-P-C4' energy: -40.159 flat angles P-C4'-P energy: -20.712 tors. eta vs tors. theta energy: -0.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -730.292422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.292422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.292422 (E_RNA) where: Base-Base interactions energy: -496.698 where: short stacking energy: -220.046 Base-Backbone interact. energy: -0.068 local terms energy: -233.527023 where: bonds (distance) C4'-P energy: -41.711 bonds (distance) P-C4' energy: -39.955 flat angles C4'-P-C4' energy: -49.783 flat angles P-C4'-P energy: -35.668 tors. eta vs tors. theta energy: -66.410 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: 265 Temperature: 0.950000 Total energy: -694.363397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.363397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.363397 (E_RNA) where: Base-Base interactions energy: -471.219 where: short stacking energy: -204.348 Base-Backbone interact. energy: -0.074 local terms energy: -223.070952 where: bonds (distance) C4'-P energy: -34.359 bonds (distance) P-C4' energy: -36.413 flat angles C4'-P-C4' energy: -49.228 flat angles P-C4'-P energy: -34.877 tors. eta vs tors. theta energy: -68.194 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: 265 Temperature: 1.000000 Total energy: -642.404323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.404323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.404323 (E_RNA) where: Base-Base interactions energy: -433.736 where: short stacking energy: -197.461 Base-Backbone interact. energy: -0.205 local terms energy: -208.463471 where: bonds (distance) C4'-P energy: -40.143 bonds (distance) P-C4' energy: -35.730 flat angles C4'-P-C4' energy: -39.777 flat angles P-C4'-P energy: -32.231 tors. eta vs tors. theta energy: -60.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -627.602689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.602689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.602689 (E_RNA) where: Base-Base interactions energy: -420.589 where: short stacking energy: -182.416 Base-Backbone interact. energy: -1.024 local terms energy: -205.989716 where: bonds (distance) C4'-P energy: -38.126 bonds (distance) P-C4' energy: -41.014 flat angles C4'-P-C4' energy: -40.781 flat angles P-C4'-P energy: -29.205 tors. eta vs tors. theta energy: -56.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -634.381464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.381464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.381464 (E_RNA) where: Base-Base interactions energy: -443.497 where: short stacking energy: -187.434 Base-Backbone interact. energy: 0.245 local terms energy: -191.130136 where: bonds (distance) C4'-P energy: -36.455 bonds (distance) P-C4' energy: -37.179 flat angles C4'-P-C4' energy: -43.567 flat angles P-C4'-P energy: -20.523 tors. eta vs tors. theta energy: -53.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -464.257116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.257116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.257116 (E_RNA) where: Base-Base interactions energy: -298.756 where: short stacking energy: -131.036 Base-Backbone interact. energy: 1.505 local terms energy: -167.005932 where: bonds (distance) C4'-P energy: -29.128 bonds (distance) P-C4' energy: -32.772 flat angles C4'-P-C4' energy: -42.941 flat angles P-C4'-P energy: -26.622 tors. eta vs tors. theta energy: -35.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -360.622336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.622336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.622336 (E_RNA) where: Base-Base interactions energy: -214.577 where: short stacking energy: -103.691 Base-Backbone interact. energy: 1.805 local terms energy: -147.849928 where: bonds (distance) C4'-P energy: -33.931 bonds (distance) P-C4' energy: -28.289 flat angles C4'-P-C4' energy: -32.381 flat angles P-C4'-P energy: -29.675 tors. eta vs tors. theta energy: -23.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -195.945101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.945101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.945101 (E_RNA) where: Base-Base interactions energy: -75.268 where: short stacking energy: -50.663 Base-Backbone interact. energy: 1.872 local terms energy: -122.549176 where: bonds (distance) C4'-P energy: -38.081 bonds (distance) P-C4' energy: -43.839 flat angles C4'-P-C4' energy: -29.001 flat angles P-C4'-P energy: -21.291 tors. eta vs tors. theta energy: 9.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -215.697213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.697213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.697213 (E_RNA) where: Base-Base interactions energy: -74.940 where: short stacking energy: -58.423 Base-Backbone interact. energy: -0.948 local terms energy: -139.809305 where: bonds (distance) C4'-P energy: -38.784 bonds (distance) P-C4' energy: -32.253 flat angles C4'-P-C4' energy: -40.407 flat angles P-C4'-P energy: -25.888 tors. eta vs tors. theta energy: -2.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -191.088465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.088465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.088465 (E_RNA) where: Base-Base interactions energy: -69.379 where: short stacking energy: -58.772 Base-Backbone interact. energy: -0.055 local terms energy: -121.654897 where: bonds (distance) C4'-P energy: -28.211 bonds (distance) P-C4' energy: -45.499 flat angles C4'-P-C4' energy: -25.904 flat angles P-C4'-P energy: -19.132 tors. eta vs tors. theta energy: -2.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -702.719488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.719488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.719488 (E_RNA) where: Base-Base interactions energy: -473.017 where: short stacking energy: -191.956 Base-Backbone interact. energy: -0.731 local terms energy: -228.972106 where: bonds (distance) C4'-P energy: -41.494 bonds (distance) P-C4' energy: -44.044 flat angles C4'-P-C4' energy: -44.759 flat angles P-C4'-P energy: -35.769 tors. eta vs tors. theta energy: -62.905 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: 266 Temperature: 0.950000 Total energy: -696.488086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.488086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.488086 (E_RNA) where: Base-Base interactions energy: -480.069 where: short stacking energy: -204.007 Base-Backbone interact. energy: 0.501 local terms energy: -216.919974 where: bonds (distance) C4'-P energy: -34.683 bonds (distance) P-C4' energy: -38.452 flat angles C4'-P-C4' energy: -46.930 flat angles P-C4'-P energy: -34.859 tors. eta vs tors. theta energy: -61.995 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: 3, replica: 1 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -663.445976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.445976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.445976 (E_RNA) where: Base-Base interactions energy: -450.283 where: short stacking energy: -189.560 Base-Backbone interact. energy: -0.924 local terms energy: -212.238885 where: bonds (distance) C4'-P energy: -38.202 bonds (distance) P-C4' energy: -46.971 flat angles C4'-P-C4' energy: -38.095 flat angles P-C4'-P energy: -29.576 tors. eta vs tors. theta energy: -59.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -633.877806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.877806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.877806 (E_RNA) where: Base-Base interactions energy: -422.628 where: short stacking energy: -188.308 Base-Backbone interact. energy: -0.087 local terms energy: -211.162495 where: bonds (distance) C4'-P energy: -38.566 bonds (distance) P-C4' energy: -38.347 flat angles C4'-P-C4' energy: -43.598 flat angles P-C4'-P energy: -29.543 tors. eta vs tors. theta energy: -61.110 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: 3 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -658.307745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.307745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.307745 (E_RNA) where: Base-Base interactions energy: -460.430 where: short stacking energy: -183.856 Base-Backbone interact. energy: -0.614 local terms energy: -197.264018 where: bonds (distance) C4'-P energy: -40.477 bonds (distance) P-C4' energy: -36.457 flat angles C4'-P-C4' energy: -44.488 flat angles P-C4'-P energy: -19.223 tors. eta vs tors. theta energy: -56.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -470.893612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.893612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.893612 (E_RNA) where: Base-Base interactions energy: -302.392 where: short stacking energy: -141.137 Base-Backbone interact. energy: -0.480 local terms energy: -168.021526 where: bonds (distance) C4'-P energy: -30.240 bonds (distance) P-C4' energy: -37.235 flat angles C4'-P-C4' energy: -37.837 flat angles P-C4'-P energy: -23.334 tors. eta vs tors. theta energy: -39.376 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: 266 Temperature: 1.200000 Total energy: -298.842979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.842979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.842979 (E_RNA) where: Base-Base interactions energy: -159.071 where: short stacking energy: -91.867 Base-Backbone interact. energy: -0.936 local terms energy: -138.835510 where: bonds (distance) C4'-P energy: -39.473 bonds (distance) P-C4' energy: -42.657 flat angles C4'-P-C4' energy: -27.485 flat angles P-C4'-P energy: -20.249 tors. eta vs tors. theta energy: -8.972 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: 10 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -331.485306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.485306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.485306 (E_RNA) where: Base-Base interactions energy: -192.814 where: short stacking energy: -93.268 Base-Backbone interact. energy: 0.077 local terms energy: -138.748449 where: bonds (distance) C4'-P energy: -35.655 bonds (distance) P-C4' energy: -35.100 flat angles C4'-P-C4' energy: -35.561 flat angles P-C4'-P energy: -18.047 tors. eta vs tors. theta energy: -14.386 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: 266 Temperature: 1.300000 Total energy: -219.100486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.100486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.100486 (E_RNA) where: Base-Base interactions energy: -95.320 where: short stacking energy: -56.847 Base-Backbone interact. energy: -2.252 local terms energy: -121.528376 where: bonds (distance) C4'-P energy: -31.498 bonds (distance) P-C4' energy: -32.376 flat angles C4'-P-C4' energy: -31.898 flat angles P-C4'-P energy: -20.938 tors. eta vs tors. theta energy: -4.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -168.795275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.795275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.795275 (E_RNA) where: Base-Base interactions energy: -55.582 where: short stacking energy: -41.944 Base-Backbone interact. energy: -1.652 local terms energy: -111.560981 where: bonds (distance) C4'-P energy: -40.013 bonds (distance) P-C4' energy: -43.806 flat angles C4'-P-C4' energy: -24.311 flat angles P-C4'-P energy: -13.460 tors. eta vs tors. theta energy: 10.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -729.369125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.369125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.369125 (E_RNA) where: Base-Base interactions energy: -505.785 where: short stacking energy: -226.027 Base-Backbone interact. energy: -0.062 local terms energy: -223.522232 where: bonds (distance) C4'-P energy: -36.697 bonds (distance) P-C4' energy: -40.181 flat angles C4'-P-C4' energy: -43.768 flat angles P-C4'-P energy: -33.975 tors. eta vs tors. theta energy: -68.901 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: 2, replica: 6 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -695.272975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.272975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.272975 (E_RNA) where: Base-Base interactions energy: -482.640 where: short stacking energy: -210.449 Base-Backbone interact. energy: -0.010 local terms energy: -212.623803 where: bonds (distance) C4'-P energy: -42.252 bonds (distance) P-C4' energy: -38.025 flat angles C4'-P-C4' energy: -40.413 flat angles P-C4'-P energy: -29.036 tors. eta vs tors. theta energy: -62.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -676.325692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.325692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.325692 (E_RNA) where: Base-Base interactions energy: -463.512 where: short stacking energy: -200.741 Base-Backbone interact. energy: -0.043 local terms energy: -212.770098 where: bonds (distance) C4'-P energy: -38.330 bonds (distance) P-C4' energy: -39.816 flat angles C4'-P-C4' energy: -43.603 flat angles P-C4'-P energy: -31.408 tors. eta vs tors. theta energy: -59.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -649.751004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.751004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.751004 (E_RNA) where: Base-Base interactions energy: -453.552 where: short stacking energy: -191.140 Base-Backbone interact. energy: -0.158 local terms energy: -196.041036 where: bonds (distance) C4'-P energy: -31.895 bonds (distance) P-C4' energy: -38.676 flat angles C4'-P-C4' energy: -41.523 flat angles P-C4'-P energy: -26.403 tors. eta vs tors. theta energy: -57.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -615.684742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.684742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.684742 (E_RNA) where: Base-Base interactions energy: -420.225 where: short stacking energy: -188.610 Base-Backbone interact. energy: -0.160 local terms energy: -195.299536 where: bonds (distance) C4'-P energy: -29.472 bonds (distance) P-C4' energy: -37.501 flat angles C4'-P-C4' energy: -41.863 flat angles P-C4'-P energy: -27.298 tors. eta vs tors. theta energy: -59.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -500.988535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.988535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.988535 (E_RNA) where: Base-Base interactions energy: -316.779 where: short stacking energy: -152.842 Base-Backbone interact. energy: -0.734 local terms energy: -183.475109 where: bonds (distance) C4'-P energy: -37.783 bonds (distance) P-C4' energy: -43.932 flat angles C4'-P-C4' energy: -42.477 flat angles P-C4'-P energy: -20.987 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: 7, replica: 8 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -325.642100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.642100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.642100 (E_RNA) where: Base-Base interactions energy: -191.344 where: short stacking energy: -97.884 Base-Backbone interact. energy: 1.297 local terms energy: -135.595403 where: bonds (distance) C4'-P energy: -35.961 bonds (distance) P-C4' energy: -40.139 flat angles C4'-P-C4' energy: -30.433 flat angles P-C4'-P energy: -16.082 tors. eta vs tors. theta energy: -12.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -330.302366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.302366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.302366 (E_RNA) where: Base-Base interactions energy: -192.369 where: short stacking energy: -101.227 Base-Backbone interact. energy: 0.202 local terms energy: -138.135791 where: bonds (distance) C4'-P energy: -36.768 bonds (distance) P-C4' energy: -34.890 flat angles C4'-P-C4' energy: -28.113 flat angles P-C4'-P energy: -22.504 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: 9, replica: 2 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -205.834474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.834474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.834474 (E_RNA) where: Base-Base interactions energy: -90.380 where: short stacking energy: -51.495 Base-Backbone interact. energy: -1.318 local terms energy: -114.137097 where: bonds (distance) C4'-P energy: -32.380 bonds (distance) P-C4' energy: -33.404 flat angles C4'-P-C4' energy: -36.481 flat angles P-C4'-P energy: -15.379 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: 10, replica: 7 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -189.879269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.879269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.879269 (E_RNA) where: Base-Base interactions energy: -70.495 where: short stacking energy: -66.060 Base-Backbone interact. energy: -0.983 local terms energy: -118.400590 where: bonds (distance) C4'-P energy: -34.260 bonds (distance) P-C4' energy: -36.726 flat angles C4'-P-C4' energy: -27.984 flat angles P-C4'-P energy: -19.508 tors. eta vs tors. theta energy: 0.077 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: 1, replica: 5 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -713.297049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.297049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.297049 (E_RNA) where: Base-Base interactions energy: -487.581 where: short stacking energy: -211.341 Base-Backbone interact. energy: 0.452 local terms energy: -226.168038 where: bonds (distance) C4'-P energy: -39.327 bonds (distance) P-C4' energy: -40.053 flat angles C4'-P-C4' energy: -43.096 flat angles P-C4'-P energy: -36.619 tors. eta vs tors. theta energy: -67.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -705.242411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.242411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.242411 (E_RNA) where: Base-Base interactions energy: -482.540 where: short stacking energy: -207.691 Base-Backbone interact. energy: -0.393 local terms energy: -222.309038 where: bonds (distance) C4'-P energy: -40.626 bonds (distance) P-C4' energy: -49.726 flat angles C4'-P-C4' energy: -40.902 flat angles P-C4'-P energy: -28.861 tors. eta vs tors. theta energy: -62.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -680.341492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.341492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.341492 (E_RNA) where: Base-Base interactions energy: -478.199 where: short stacking energy: -202.694 Base-Backbone interact. energy: -1.019 local terms energy: -201.123702 where: bonds (distance) C4'-P energy: -30.375 bonds (distance) P-C4' energy: -40.307 flat angles C4'-P-C4' energy: -39.565 flat angles P-C4'-P energy: -30.667 tors. eta vs tors. theta energy: -60.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -662.438446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.438446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.438446 (E_RNA) where: Base-Base interactions energy: -458.999 where: short stacking energy: -188.721 Base-Backbone interact. energy: -0.742 local terms energy: -202.697496 where: bonds (distance) C4'-P energy: -35.963 bonds (distance) P-C4' energy: -40.593 flat angles C4'-P-C4' energy: -40.474 flat angles P-C4'-P energy: -28.009 tors. eta vs tors. theta energy: -57.658 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: 9 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -606.613401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.613401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.613401 (E_RNA) where: Base-Base interactions energy: -410.086 where: short stacking energy: -176.197 Base-Backbone interact. energy: -0.093 local terms energy: -196.434399 where: bonds (distance) C4'-P energy: -39.736 bonds (distance) P-C4' energy: -33.155 flat angles C4'-P-C4' energy: -46.104 flat angles P-C4'-P energy: -22.148 tors. eta vs tors. theta energy: -55.291 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: 4 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -548.630694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.630694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.630694 (E_RNA) where: Base-Base interactions energy: -370.244 where: short stacking energy: -168.601 Base-Backbone interact. energy: -0.181 local terms energy: -178.206191 where: bonds (distance) C4'-P energy: -29.484 bonds (distance) P-C4' energy: -35.687 flat angles C4'-P-C4' energy: -43.305 flat angles P-C4'-P energy: -26.558 tors. eta vs tors. theta energy: -43.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -327.328304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.328304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.328304 (E_RNA) where: Base-Base interactions energy: -177.932 where: short stacking energy: -99.152 Base-Backbone interact. energy: -0.407 local terms energy: -148.990052 where: bonds (distance) C4'-P energy: -35.453 bonds (distance) P-C4' energy: -38.502 flat angles C4'-P-C4' energy: -30.027 flat angles P-C4'-P energy: -26.273 tors. eta vs tors. theta energy: -18.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -307.322255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.322255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.322255 (E_RNA) where: Base-Base interactions energy: -185.205 where: short stacking energy: -86.808 Base-Backbone interact. energy: -0.580 local terms energy: -121.537655 where: bonds (distance) C4'-P energy: -32.713 bonds (distance) P-C4' energy: -36.540 flat angles C4'-P-C4' energy: -36.547 flat angles P-C4'-P energy: -10.538 tors. eta vs tors. theta energy: -5.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -212.195443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.195443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.195443 (E_RNA) where: Base-Base interactions energy: -80.764 where: short stacking energy: -71.602 Base-Backbone interact. energy: 0.595 local terms energy: -132.026551 where: bonds (distance) C4'-P energy: -31.509 bonds (distance) P-C4' energy: -28.901 flat angles C4'-P-C4' energy: -39.349 flat angles P-C4'-P energy: -17.582 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: 7 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -175.606879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.606879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.606879 (E_RNA) where: Base-Base interactions energy: -61.560 where: short stacking energy: -57.539 Base-Backbone interact. energy: -0.319 local terms energy: -113.727908 where: bonds (distance) C4'-P energy: -41.829 bonds (distance) P-C4' energy: -37.086 flat angles C4'-P-C4' energy: -25.748 flat angles P-C4'-P energy: -10.092 tors. eta vs tors. theta energy: 1.026 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: 269 Temperature: 0.900000 Total energy: -702.449097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.449097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.449097 (E_RNA) where: Base-Base interactions energy: -476.445 where: short stacking energy: -216.232 Base-Backbone interact. energy: 2.704 local terms energy: -228.707330 where: bonds (distance) C4'-P energy: -37.580 bonds (distance) P-C4' energy: -42.477 flat angles C4'-P-C4' energy: -43.676 flat angles P-C4'-P energy: -38.378 tors. eta vs tors. theta energy: -66.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -704.079938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.079938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.079938 (E_RNA) where: Base-Base interactions energy: -473.224 where: short stacking energy: -202.949 Base-Backbone interact. energy: -0.292 local terms energy: -230.563494 where: bonds (distance) C4'-P energy: -39.626 bonds (distance) P-C4' energy: -39.868 flat angles C4'-P-C4' energy: -48.619 flat angles P-C4'-P energy: -36.799 tors. eta vs tors. theta energy: -65.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -684.412466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.412466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.412466 (E_RNA) where: Base-Base interactions energy: -480.043 where: short stacking energy: -211.653 Base-Backbone interact. energy: -0.647 local terms energy: -203.722270 where: bonds (distance) C4'-P energy: -31.923 bonds (distance) P-C4' energy: -36.061 flat angles C4'-P-C4' energy: -43.440 flat angles P-C4'-P energy: -27.569 tors. eta vs tors. theta energy: -64.730 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: 4, replica: 3 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -673.026506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.026506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.026506 (E_RNA) where: Base-Base interactions energy: -459.009 where: short stacking energy: -189.978 Base-Backbone interact. energy: -0.207 local terms energy: -213.810543 where: bonds (distance) C4'-P energy: -41.602 bonds (distance) P-C4' energy: -41.726 flat angles C4'-P-C4' energy: -42.366 flat angles P-C4'-P energy: -28.578 tors. eta vs tors. theta energy: -59.539 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: 9 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -607.338255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.338255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.338255 (E_RNA) where: Base-Base interactions energy: -409.343 where: short stacking energy: -173.879 Base-Backbone interact. energy: -0.280 local terms energy: -197.715407 where: bonds (distance) C4'-P energy: -39.177 bonds (distance) P-C4' energy: -38.664 flat angles C4'-P-C4' energy: -43.458 flat angles P-C4'-P energy: -26.358 tors. eta vs tors. theta energy: -50.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -547.634187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.634187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.634187 (E_RNA) where: Base-Base interactions energy: -366.325 where: short stacking energy: -172.967 Base-Backbone interact. energy: -0.128 local terms energy: -181.181247 where: bonds (distance) C4'-P energy: -32.384 bonds (distance) P-C4' energy: -35.664 flat angles C4'-P-C4' energy: -36.349 flat angles P-C4'-P energy: -27.249 tors. eta vs tors. theta energy: -49.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -286.831286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.831286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.831286 (E_RNA) where: Base-Base interactions energy: -132.462 where: short stacking energy: -88.542 Base-Backbone interact. energy: -0.904 local terms energy: -153.465568 where: bonds (distance) C4'-P energy: -33.969 bonds (distance) P-C4' energy: -39.336 flat angles C4'-P-C4' energy: -40.499 flat angles P-C4'-P energy: -22.071 tors. eta vs tors. theta energy: -17.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -346.108582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.108582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.108582 (E_RNA) where: Base-Base interactions energy: -203.293 where: short stacking energy: -113.019 Base-Backbone interact. energy: -0.857 local terms energy: -141.959224 where: bonds (distance) C4'-P energy: -31.851 bonds (distance) P-C4' energy: -28.118 flat angles C4'-P-C4' energy: -37.003 flat angles P-C4'-P energy: -20.190 tors. eta vs tors. theta energy: -24.797 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: 2 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -228.508600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.508600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.508600 (E_RNA) where: Base-Base interactions energy: -97.926 where: short stacking energy: -72.753 Base-Backbone interact. energy: 0.718 local terms energy: -131.300260 where: bonds (distance) C4'-P energy: -34.742 bonds (distance) P-C4' energy: -31.944 flat angles C4'-P-C4' energy: -32.747 flat angles P-C4'-P energy: -21.761 tors. eta vs tors. theta energy: -10.106 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: 7 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -172.690670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.690670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.690670 (E_RNA) where: Base-Base interactions energy: -61.929 where: short stacking energy: -47.646 Base-Backbone interact. energy: -1.727 local terms energy: -109.034749 where: bonds (distance) C4'-P energy: -30.076 bonds (distance) P-C4' energy: -37.851 flat angles C4'-P-C4' energy: -34.653 flat angles P-C4'-P energy: -9.920 tors. eta vs tors. theta energy: 3.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -718.919082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.919082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.919082 (E_RNA) where: Base-Base interactions energy: -491.488 where: short stacking energy: -216.822 Base-Backbone interact. energy: -0.402 local terms energy: -227.029333 where: bonds (distance) C4'-P energy: -43.475 bonds (distance) P-C4' energy: -44.952 flat angles C4'-P-C4' energy: -46.207 flat angles P-C4'-P energy: -30.651 tors. eta vs tors. theta energy: -61.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -703.066417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.066417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.066417 (E_RNA) where: Base-Base interactions energy: -480.192 where: short stacking energy: -198.955 Base-Backbone interact. energy: 0.162 local terms energy: -223.036253 where: bonds (distance) C4'-P energy: -38.470 bonds (distance) P-C4' energy: -40.326 flat angles C4'-P-C4' energy: -41.119 flat angles P-C4'-P energy: -33.882 tors. eta vs tors. theta energy: -69.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -660.784153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.784153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.784153 (E_RNA) where: Base-Base interactions energy: -455.637 where: short stacking energy: -182.255 Base-Backbone interact. energy: -0.250 local terms energy: -204.897507 where: bonds (distance) C4'-P energy: -42.749 bonds (distance) P-C4' energy: -43.379 flat angles C4'-P-C4' energy: -39.231 flat angles P-C4'-P energy: -25.304 tors. eta vs tors. theta energy: -54.235 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: 4, replica: 1 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -656.029914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.029914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.029914 (E_RNA) where: Base-Base interactions energy: -447.478 where: short stacking energy: -197.925 Base-Backbone interact. energy: 1.185 local terms energy: -209.737168 where: bonds (distance) C4'-P energy: -37.219 bonds (distance) P-C4' energy: -35.721 flat angles C4'-P-C4' energy: -40.401 flat angles P-C4'-P energy: -38.395 tors. eta vs tors. theta energy: -58.001 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: 5, replica: 9 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -615.217985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.217985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.217985 (E_RNA) where: Base-Base interactions energy: -412.662 where: short stacking energy: -179.977 Base-Backbone interact. energy: -0.129 local terms energy: -202.426515 where: bonds (distance) C4'-P energy: -43.715 bonds (distance) P-C4' energy: -25.208 flat angles C4'-P-C4' energy: -48.300 flat angles P-C4'-P energy: -23.862 tors. eta vs tors. theta energy: -61.342 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: 6, replica: 4 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -528.040459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.040459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.040459 (E_RNA) where: Base-Base interactions energy: -341.035 where: short stacking energy: -164.399 Base-Backbone interact. energy: -0.228 local terms energy: -186.777597 where: bonds (distance) C4'-P energy: -34.551 bonds (distance) P-C4' energy: -40.994 flat angles C4'-P-C4' energy: -40.651 flat angles P-C4'-P energy: -26.640 tors. eta vs tors. theta energy: -43.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -389.750117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.750117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.750117 (E_RNA) where: Base-Base interactions energy: -237.915 where: short stacking energy: -113.819 Base-Backbone interact. energy: 0.797 local terms energy: -152.631241 where: bonds (distance) C4'-P energy: -42.115 bonds (distance) P-C4' energy: -33.593 flat angles C4'-P-C4' energy: -39.054 flat angles P-C4'-P energy: -9.933 tors. eta vs tors. theta energy: -27.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -326.041238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.041238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.041238 (E_RNA) where: Base-Base interactions energy: -195.787 where: short stacking energy: -101.933 Base-Backbone interact. energy: 0.097 local terms energy: -130.350284 where: bonds (distance) C4'-P energy: -36.112 bonds (distance) P-C4' energy: -29.581 flat angles C4'-P-C4' energy: -30.961 flat angles P-C4'-P energy: -16.713 tors. eta vs tors. theta energy: -16.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -202.110534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.110534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.110534 (E_RNA) where: Base-Base interactions energy: -73.621 where: short stacking energy: -45.797 Base-Backbone interact. energy: -0.439 local terms energy: -128.050853 where: bonds (distance) C4'-P energy: -34.168 bonds (distance) P-C4' energy: -33.714 flat angles C4'-P-C4' energy: -38.113 flat angles P-C4'-P energy: -24.958 tors. eta vs tors. theta energy: 2.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -179.413461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.413461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.413461 (E_RNA) where: Base-Base interactions energy: -64.619 where: short stacking energy: -54.980 Base-Backbone interact. energy: 0.434 local terms energy: -115.227993 where: bonds (distance) C4'-P energy: -33.929 bonds (distance) P-C4' energy: -43.611 flat angles C4'-P-C4' energy: -19.126 flat angles P-C4'-P energy: -13.528 tors. eta vs tors. theta energy: -5.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -720.659920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.659920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.659920 (E_RNA) where: Base-Base interactions energy: -489.230 where: short stacking energy: -209.727 Base-Backbone interact. energy: -0.224 local terms energy: -231.205587 where: bonds (distance) C4'-P energy: -41.750 bonds (distance) P-C4' energy: -45.998 flat angles C4'-P-C4' energy: -49.095 flat angles P-C4'-P energy: -29.893 tors. eta vs tors. theta energy: -64.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -691.613343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.613343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.613343 (E_RNA) where: Base-Base interactions energy: -466.153 where: short stacking energy: -202.789 Base-Backbone interact. energy: -1.228 local terms energy: -224.232338 where: bonds (distance) C4'-P energy: -38.928 bonds (distance) P-C4' energy: -39.496 flat angles C4'-P-C4' energy: -44.674 flat angles P-C4'-P energy: -32.622 tors. eta vs tors. theta energy: -68.513 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: 3 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -665.356911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.356911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.356911 (E_RNA) where: Base-Base interactions energy: -456.691 where: short stacking energy: -190.957 Base-Backbone interact. energy: -0.006 local terms energy: -208.659368 where: bonds (distance) C4'-P energy: -36.306 bonds (distance) P-C4' energy: -42.044 flat angles C4'-P-C4' energy: -43.525 flat angles P-C4'-P energy: -32.104 tors. eta vs tors. theta energy: -54.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -630.236520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.236520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.236520 (E_RNA) where: Base-Base interactions energy: -421.714 where: short stacking energy: -199.716 Base-Backbone interact. energy: -0.453 local terms energy: -208.070030 where: bonds (distance) C4'-P energy: -30.716 bonds (distance) P-C4' energy: -45.046 flat angles C4'-P-C4' energy: -42.250 flat angles P-C4'-P energy: -31.327 tors. eta vs tors. theta energy: -58.732 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: 1 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -623.689642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.689642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.689642 (E_RNA) where: Base-Base interactions energy: -419.021 where: short stacking energy: -187.614 Base-Backbone interact. energy: -0.394 local terms energy: -204.274606 where: bonds (distance) C4'-P energy: -37.375 bonds (distance) P-C4' energy: -35.958 flat angles C4'-P-C4' energy: -42.808 flat angles P-C4'-P energy: -28.738 tors. eta vs tors. theta energy: -59.396 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: 6, replica: 4 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -513.869858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.869858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.869858 (E_RNA) where: Base-Base interactions energy: -330.542 where: short stacking energy: -158.384 Base-Backbone interact. energy: -0.723 local terms energy: -182.604967 where: bonds (distance) C4'-P energy: -34.170 bonds (distance) P-C4' energy: -34.463 flat angles C4'-P-C4' energy: -42.953 flat angles P-C4'-P energy: -19.476 tors. eta vs tors. theta energy: -51.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -390.118256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.118256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.118256 (E_RNA) where: Base-Base interactions energy: -246.235 where: short stacking energy: -134.279 Base-Backbone interact. energy: -1.255 local terms energy: -142.628329 where: bonds (distance) C4'-P energy: -28.405 bonds (distance) P-C4' energy: -36.400 flat angles C4'-P-C4' energy: -32.379 flat angles P-C4'-P energy: -19.738 tors. eta vs tors. theta energy: -25.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -322.471182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.471182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.471182 (E_RNA) where: Base-Base interactions energy: -191.659 where: short stacking energy: -99.060 Base-Backbone interact. energy: -0.519 local terms energy: -130.292761 where: bonds (distance) C4'-P energy: -32.711 bonds (distance) P-C4' energy: -29.533 flat angles C4'-P-C4' energy: -33.290 flat angles P-C4'-P energy: -21.126 tors. eta vs tors. theta energy: -13.633 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: 9, replica: 7 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -197.200151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.200151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.200151 (E_RNA) where: Base-Base interactions energy: -91.046 where: short stacking energy: -70.346 Base-Backbone interact. energy: 0.235 local terms energy: -106.388947 where: bonds (distance) C4'-P energy: -36.611 bonds (distance) P-C4' energy: -30.115 flat angles C4'-P-C4' energy: -24.273 flat angles P-C4'-P energy: -12.543 tors. eta vs tors. theta energy: -2.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -167.792682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.792682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.792682 (E_RNA) where: Base-Base interactions energy: -44.246 where: short stacking energy: -33.454 Base-Backbone interact. energy: 0.380 local terms energy: -123.926737 where: bonds (distance) C4'-P energy: -39.746 bonds (distance) P-C4' energy: -43.987 flat angles C4'-P-C4' energy: -33.430 flat angles P-C4'-P energy: -11.865 tors. eta vs tors. theta energy: 5.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -728.743752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.743752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.743752 (E_RNA) where: Base-Base interactions energy: -511.191 where: short stacking energy: -222.620 Base-Backbone interact. energy: 0.111 local terms energy: -217.663397 where: bonds (distance) C4'-P energy: -32.102 bonds (distance) P-C4' energy: -43.281 flat angles C4'-P-C4' energy: -48.302 flat angles P-C4'-P energy: -29.230 tors. eta vs tors. theta energy: -64.748 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: 272 Temperature: 0.950000 Total energy: -693.708744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.708744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.708744 (E_RNA) where: Base-Base interactions energy: -473.686 where: short stacking energy: -216.704 Base-Backbone interact. energy: 4.945 local terms energy: -224.967725 where: bonds (distance) C4'-P energy: -35.606 bonds (distance) P-C4' energy: -40.686 flat angles C4'-P-C4' energy: -47.307 flat angles P-C4'-P energy: -36.231 tors. eta vs tors. theta energy: -65.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -654.104880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.104880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.104880 (E_RNA) where: Base-Base interactions energy: -448.516 where: short stacking energy: -186.078 Base-Backbone interact. energy: -0.112 local terms energy: -205.476528 where: bonds (distance) C4'-P energy: -37.128 bonds (distance) P-C4' energy: -44.553 flat angles C4'-P-C4' energy: -39.550 flat angles P-C4'-P energy: -30.067 tors. eta vs tors. theta energy: -54.179 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: 4, replica: 9 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -641.607414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.607414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.607414 (E_RNA) where: Base-Base interactions energy: -434.957 where: short stacking energy: -183.708 Base-Backbone interact. energy: -1.376 local terms energy: -205.274709 where: bonds (distance) C4'-P energy: -44.954 bonds (distance) P-C4' energy: -38.250 flat angles C4'-P-C4' energy: -42.074 flat angles P-C4'-P energy: -29.784 tors. eta vs tors. theta energy: -50.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -617.538615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.538615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.538615 (E_RNA) where: Base-Base interactions energy: -417.713 where: short stacking energy: -179.666 Base-Backbone interact. energy: -0.351 local terms energy: -199.474342 where: bonds (distance) C4'-P energy: -35.675 bonds (distance) P-C4' energy: -41.510 flat angles C4'-P-C4' energy: -42.187 flat angles P-C4'-P energy: -28.383 tors. eta vs tors. theta energy: -51.719 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: 6, replica: 4 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -527.638399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.638399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.638399 (E_RNA) where: Base-Base interactions energy: -354.925 where: short stacking energy: -150.419 Base-Backbone interact. energy: -0.764 local terms energy: -171.949896 where: bonds (distance) C4'-P energy: -34.421 bonds (distance) P-C4' energy: -36.794 flat angles C4'-P-C4' energy: -35.787 flat angles P-C4'-P energy: -17.313 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: 7, replica: 8 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -399.788012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.788012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.788012 (E_RNA) where: Base-Base interactions energy: -239.430 where: short stacking energy: -118.352 Base-Backbone interact. energy: -0.969 local terms energy: -159.388980 where: bonds (distance) C4'-P energy: -33.324 bonds (distance) P-C4' energy: -33.809 flat angles C4'-P-C4' energy: -33.071 flat angles P-C4'-P energy: -30.146 tors. eta vs tors. theta energy: -29.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -345.459307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.459307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.459307 (E_RNA) where: Base-Base interactions energy: -186.713 where: short stacking energy: -98.620 Base-Backbone interact. energy: -0.880 local terms energy: -157.866019 where: bonds (distance) C4'-P energy: -32.739 bonds (distance) P-C4' energy: -31.967 flat angles C4'-P-C4' energy: -43.576 flat angles P-C4'-P energy: -28.836 tors. eta vs tors. theta energy: -20.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -209.054037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.054037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.054037 (E_RNA) where: Base-Base interactions energy: -89.269 where: short stacking energy: -61.999 Base-Backbone interact. energy: 0.181 local terms energy: -119.966484 where: bonds (distance) C4'-P energy: -36.353 bonds (distance) P-C4' energy: -24.907 flat angles C4'-P-C4' energy: -36.554 flat angles P-C4'-P energy: -21.648 tors. eta vs tors. theta energy: -0.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -198.900765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.900765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.900765 (E_RNA) where: Base-Base interactions energy: -84.349 where: short stacking energy: -46.047 Base-Backbone interact. energy: -1.051 local terms energy: -113.501287 where: bonds (distance) C4'-P energy: -43.426 bonds (distance) P-C4' energy: -33.842 flat angles C4'-P-C4' energy: -25.834 flat angles P-C4'-P energy: -17.660 tors. eta vs tors. theta energy: 7.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -725.855223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.855223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.855223 (E_RNA) where: Base-Base interactions energy: -505.494 where: short stacking energy: -207.144 Base-Backbone interact. energy: -0.378 local terms energy: -219.982695 where: bonds (distance) C4'-P energy: -40.795 bonds (distance) P-C4' energy: -38.547 flat angles C4'-P-C4' energy: -44.672 flat angles P-C4'-P energy: -31.878 tors. eta vs tors. theta energy: -64.091 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: 2, replica: 6 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -691.856480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.856480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.856480 (E_RNA) where: Base-Base interactions energy: -475.156 where: short stacking energy: -204.737 Base-Backbone interact. energy: -0.646 local terms energy: -216.054804 where: bonds (distance) C4'-P energy: -38.405 bonds (distance) P-C4' energy: -39.777 flat angles C4'-P-C4' energy: -48.804 flat angles P-C4'-P energy: -27.210 tors. eta vs tors. theta energy: -61.858 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: 3 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -655.575350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.575350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.575350 (E_RNA) where: Base-Base interactions energy: -460.024 where: short stacking energy: -188.175 Base-Backbone interact. energy: -0.959 local terms energy: -194.592514 where: bonds (distance) C4'-P energy: -30.847 bonds (distance) P-C4' energy: -35.228 flat angles C4'-P-C4' energy: -43.650 flat angles P-C4'-P energy: -28.278 tors. eta vs tors. theta energy: -56.590 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: 1 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -659.680338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.680338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.680338 (E_RNA) where: Base-Base interactions energy: -448.149 where: short stacking energy: -192.396 Base-Backbone interact. energy: -0.200 local terms energy: -211.331835 where: bonds (distance) C4'-P energy: -44.043 bonds (distance) P-C4' energy: -38.646 flat angles C4'-P-C4' energy: -46.156 flat angles P-C4'-P energy: -19.248 tors. eta vs tors. theta energy: -63.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -610.566891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.566891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.566891 (E_RNA) where: Base-Base interactions energy: -412.039 where: short stacking energy: -176.432 Base-Backbone interact. energy: -0.440 local terms energy: -198.087472 where: bonds (distance) C4'-P energy: -37.493 bonds (distance) P-C4' energy: -34.485 flat angles C4'-P-C4' energy: -39.123 flat angles P-C4'-P energy: -31.273 tors. eta vs tors. theta energy: -55.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -543.965505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.965505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.965505 (E_RNA) where: Base-Base interactions energy: -361.766 where: short stacking energy: -162.848 Base-Backbone interact. energy: -0.501 local terms energy: -181.697614 where: bonds (distance) C4'-P energy: -32.616 bonds (distance) P-C4' energy: -36.723 flat angles C4'-P-C4' energy: -40.576 flat angles P-C4'-P energy: -22.912 tors. eta vs tors. theta energy: -48.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -394.224006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.224006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.224006 (E_RNA) where: Base-Base interactions energy: -228.627 where: short stacking energy: -102.787 Base-Backbone interact. energy: -0.732 local terms energy: -164.865405 where: bonds (distance) C4'-P energy: -39.390 bonds (distance) P-C4' energy: -38.968 flat angles C4'-P-C4' energy: -35.845 flat angles P-C4'-P energy: -27.318 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: 8, replica: 10 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -329.840335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.840335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.840335 (E_RNA) where: Base-Base interactions energy: -178.246 where: short stacking energy: -111.249 Base-Backbone interact. energy: -0.657 local terms energy: -150.937213 where: bonds (distance) C4'-P energy: -29.852 bonds (distance) P-C4' energy: -40.749 flat angles C4'-P-C4' energy: -25.030 flat angles P-C4'-P energy: -29.658 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: 2 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -182.358768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.358768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.358768 (E_RNA) where: Base-Base interactions energy: -65.500 where: short stacking energy: -54.555 Base-Backbone interact. energy: -0.234 local terms energy: -116.624859 where: bonds (distance) C4'-P energy: -31.449 bonds (distance) P-C4' energy: -33.471 flat angles C4'-P-C4' energy: -26.656 flat angles P-C4'-P energy: -18.486 tors. eta vs tors. theta energy: -6.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -177.436830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.436830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.436830 (E_RNA) where: Base-Base interactions energy: -60.041 where: short stacking energy: -46.015 Base-Backbone interact. energy: -0.600 local terms energy: -116.795866 where: bonds (distance) C4'-P energy: -34.639 bonds (distance) P-C4' energy: -43.544 flat angles C4'-P-C4' energy: -23.638 flat angles P-C4'-P energy: -21.724 tors. eta vs tors. theta energy: 6.748 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: 274 Temperature: 0.900000 Total energy: -721.946602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.946602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.946602 (E_RNA) where: Base-Base interactions energy: -494.731 where: short stacking energy: -210.192 Base-Backbone interact. energy: -0.863 local terms energy: -226.353184 where: bonds (distance) C4'-P energy: -37.433 bonds (distance) P-C4' energy: -44.323 flat angles C4'-P-C4' energy: -47.455 flat angles P-C4'-P energy: -29.689 tors. eta vs tors. theta energy: -67.453 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: 274 Temperature: 0.950000 Total energy: -695.734294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.734294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.734294 (E_RNA) where: Base-Base interactions energy: -464.870 where: short stacking energy: -199.742 Base-Backbone interact. energy: -0.020 local terms energy: -230.844483 where: bonds (distance) C4'-P energy: -43.067 bonds (distance) P-C4' energy: -45.618 flat angles C4'-P-C4' energy: -48.084 flat angles P-C4'-P energy: -31.611 tors. eta vs tors. theta energy: -62.464 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: 3, replica: 1 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -673.916539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.916539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.916539 (E_RNA) where: Base-Base interactions energy: -445.324 where: short stacking energy: -194.455 Base-Backbone interact. energy: 0.167 local terms energy: -228.759726 where: bonds (distance) C4'-P energy: -45.905 bonds (distance) P-C4' energy: -43.163 flat angles C4'-P-C4' energy: -40.263 flat angles P-C4'-P energy: -37.205 tors. eta vs tors. theta energy: -62.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -673.663734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.663734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.663734 (E_RNA) where: Base-Base interactions energy: -460.435 where: short stacking energy: -186.756 Base-Backbone interact. energy: -0.257 local terms energy: -212.971925 where: bonds (distance) C4'-P energy: -38.032 bonds (distance) P-C4' energy: -39.307 flat angles C4'-P-C4' energy: -41.541 flat angles P-C4'-P energy: -35.654 tors. eta vs tors. theta energy: -58.438 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: 9 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -647.865616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.865616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.865616 (E_RNA) where: Base-Base interactions energy: -434.779 where: short stacking energy: -182.619 Base-Backbone interact. energy: -0.651 local terms energy: -212.435666 where: bonds (distance) C4'-P energy: -42.176 bonds (distance) P-C4' energy: -44.197 flat angles C4'-P-C4' energy: -43.168 flat angles P-C4'-P energy: -24.186 tors. eta vs tors. theta energy: -58.708 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: 4 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -517.138720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.138720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.138720 (E_RNA) where: Base-Base interactions energy: -338.910 where: short stacking energy: -161.410 Base-Backbone interact. energy: 0.018 local terms energy: -178.246234 where: bonds (distance) C4'-P energy: -31.295 bonds (distance) P-C4' energy: -27.192 flat angles C4'-P-C4' energy: -41.801 flat angles P-C4'-P energy: -29.223 tors. eta vs tors. theta energy: -48.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -412.746832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.746832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.746832 (E_RNA) where: Base-Base interactions energy: -256.175 where: short stacking energy: -119.103 Base-Backbone interact. energy: -0.389 local terms energy: -156.182351 where: bonds (distance) C4'-P energy: -31.789 bonds (distance) P-C4' energy: -32.295 flat angles C4'-P-C4' energy: -38.806 flat angles P-C4'-P energy: -23.167 tors. eta vs tors. theta energy: -30.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -332.386193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.386193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.386193 (E_RNA) where: Base-Base interactions energy: -192.750 where: short stacking energy: -100.173 Base-Backbone interact. energy: 1.389 local terms energy: -141.024740 where: bonds (distance) C4'-P energy: -33.598 bonds (distance) P-C4' energy: -29.405 flat angles C4'-P-C4' energy: -39.420 flat angles P-C4'-P energy: -14.263 tors. eta vs tors. theta energy: -24.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -187.305738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.305738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.305738 (E_RNA) where: Base-Base interactions energy: -65.394 where: short stacking energy: -61.387 Base-Backbone interact. energy: 1.533 local terms energy: -123.444464 where: bonds (distance) C4'-P energy: -34.835 bonds (distance) P-C4' energy: -38.461 flat angles C4'-P-C4' energy: -20.598 flat angles P-C4'-P energy: -24.653 tors. eta vs tors. theta energy: -4.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -179.720529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.720529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.720529 (E_RNA) where: Base-Base interactions energy: -59.403 where: short stacking energy: -51.525 Base-Backbone interact. energy: 6.539 local terms energy: -126.856474 where: bonds (distance) C4'-P energy: -36.446 bonds (distance) P-C4' energy: -36.751 flat angles C4'-P-C4' energy: -36.633 flat angles P-C4'-P energy: -14.746 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: 1, replica: 5 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -722.812007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.812007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.812007 (E_RNA) where: Base-Base interactions energy: -490.554 where: short stacking energy: -191.047 Base-Backbone interact. energy: -0.607 local terms energy: -231.650503 where: bonds (distance) C4'-P energy: -42.202 bonds (distance) P-C4' energy: -42.452 flat angles C4'-P-C4' energy: -49.519 flat angles P-C4'-P energy: -30.753 tors. eta vs tors. theta energy: -66.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -698.537206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.537206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.537206 (E_RNA) where: Base-Base interactions energy: -469.544 where: short stacking energy: -209.006 Base-Backbone interact. energy: 0.164 local terms energy: -229.156553 where: bonds (distance) C4'-P energy: -42.102 bonds (distance) P-C4' energy: -38.985 flat angles C4'-P-C4' energy: -49.842 flat angles P-C4'-P energy: -33.523 tors. eta vs tors. theta energy: -64.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -656.028279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.028279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.028279 (E_RNA) where: Base-Base interactions energy: -447.630 where: short stacking energy: -184.333 Base-Backbone interact. energy: -0.311 local terms energy: -208.086693 where: bonds (distance) C4'-P energy: -35.940 bonds (distance) P-C4' energy: -38.377 flat angles C4'-P-C4' energy: -49.388 flat angles P-C4'-P energy: -28.012 tors. eta vs tors. theta energy: -56.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -607.661927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.661927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.661927 (E_RNA) where: Base-Base interactions energy: -410.187 where: short stacking energy: -171.261 Base-Backbone interact. energy: -0.947 local terms energy: -196.528019 where: bonds (distance) C4'-P energy: -31.075 bonds (distance) P-C4' energy: -34.104 flat angles C4'-P-C4' energy: -42.321 flat angles P-C4'-P energy: -34.446 tors. eta vs tors. theta energy: -54.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -662.319350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.319350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.319350 (E_RNA) where: Base-Base interactions energy: -451.531 where: short stacking energy: -194.102 Base-Backbone interact. energy: -0.648 local terms energy: -210.140610 where: bonds (distance) C4'-P energy: -42.291 bonds (distance) P-C4' energy: -32.454 flat angles C4'-P-C4' energy: -41.399 flat angles P-C4'-P energy: -33.910 tors. eta vs tors. theta energy: -60.088 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: 4 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -557.559578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.559578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.559578 (E_RNA) where: Base-Base interactions energy: -355.055 where: short stacking energy: -155.496 Base-Backbone interact. energy: 0.981 local terms energy: -203.485114 where: bonds (distance) C4'-P energy: -35.936 bonds (distance) P-C4' energy: -45.355 flat angles C4'-P-C4' energy: -41.006 flat angles P-C4'-P energy: -31.759 tors. eta vs tors. theta energy: -49.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -435.956995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.956995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.956995 (E_RNA) where: Base-Base interactions energy: -267.506 where: short stacking energy: -135.824 Base-Backbone interact. energy: -0.345 local terms energy: -168.106774 where: bonds (distance) C4'-P energy: -29.245 bonds (distance) P-C4' energy: -40.408 flat angles C4'-P-C4' energy: -35.324 flat angles P-C4'-P energy: -28.803 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: 8, replica: 10 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -264.532422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.532422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.532422 (E_RNA) where: Base-Base interactions energy: -133.839 where: short stacking energy: -81.346 Base-Backbone interact. energy: -0.814 local terms energy: -129.879187 where: bonds (distance) C4'-P energy: -31.375 bonds (distance) P-C4' energy: -36.887 flat angles C4'-P-C4' energy: -33.738 flat angles P-C4'-P energy: -16.005 tors. eta vs tors. theta energy: -11.874 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: 9, replica: 2 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -199.229831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.229831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.229831 (E_RNA) where: Base-Base interactions energy: -84.706 where: short stacking energy: -58.287 Base-Backbone interact. energy: -0.707 local terms energy: -113.816550 where: bonds (distance) C4'-P energy: -31.693 bonds (distance) P-C4' energy: -31.986 flat angles C4'-P-C4' energy: -27.035 flat angles P-C4'-P energy: -21.105 tors. eta vs tors. theta energy: -1.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -171.204990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.204990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.204990 (E_RNA) where: Base-Base interactions energy: -68.513 where: short stacking energy: -60.372 Base-Backbone interact. energy: -1.123 local terms energy: -101.569400 where: bonds (distance) C4'-P energy: -28.672 bonds (distance) P-C4' energy: -41.652 flat angles C4'-P-C4' energy: -24.493 flat angles P-C4'-P energy: -2.236 tors. eta vs tors. theta energy: -4.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -730.470777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.470777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.470777 (E_RNA) where: Base-Base interactions energy: -495.918 where: short stacking energy: -216.004 Base-Backbone interact. energy: -0.403 local terms energy: -234.149626 where: bonds (distance) C4'-P energy: -40.961 bonds (distance) P-C4' energy: -46.600 flat angles C4'-P-C4' energy: -41.829 flat angles P-C4'-P energy: -33.842 tors. eta vs tors. theta energy: -70.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -708.864793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.864793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.864793 (E_RNA) where: Base-Base interactions energy: -482.445 where: short stacking energy: -213.846 Base-Backbone interact. energy: -0.246 local terms energy: -226.172871 where: bonds (distance) C4'-P energy: -39.099 bonds (distance) P-C4' energy: -46.545 flat angles C4'-P-C4' energy: -44.434 flat angles P-C4'-P energy: -34.374 tors. eta vs tors. theta energy: -61.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -625.651714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.651714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.651714 (E_RNA) where: Base-Base interactions energy: -417.294 where: short stacking energy: -193.027 Base-Backbone interact. energy: 0.856 local terms energy: -209.214480 where: bonds (distance) C4'-P energy: -35.041 bonds (distance) P-C4' energy: -42.052 flat angles C4'-P-C4' energy: -41.457 flat angles P-C4'-P energy: -35.559 tors. eta vs tors. theta energy: -55.105 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: 1 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -663.087330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.087330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.087330 (E_RNA) where: Base-Base interactions energy: -444.342 where: short stacking energy: -172.129 Base-Backbone interact. energy: -0.615 local terms energy: -218.129787 where: bonds (distance) C4'-P energy: -40.490 bonds (distance) P-C4' energy: -36.724 flat angles C4'-P-C4' energy: -49.406 flat angles P-C4'-P energy: -33.149 tors. eta vs tors. theta energy: -58.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -644.357984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.357984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.357984 (E_RNA) where: Base-Base interactions energy: -460.792 where: short stacking energy: -182.907 Base-Backbone interact. energy: 0.852 local terms energy: -184.417652 where: bonds (distance) C4'-P energy: -33.311 bonds (distance) P-C4' energy: -37.685 flat angles C4'-P-C4' energy: -29.471 flat angles P-C4'-P energy: -24.606 tors. eta vs tors. theta energy: -59.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -560.173247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.173247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.173247 (E_RNA) where: Base-Base interactions energy: -368.235 where: short stacking energy: -159.262 Base-Backbone interact. energy: -2.154 local terms energy: -189.783872 where: bonds (distance) C4'-P energy: -37.536 bonds (distance) P-C4' energy: -34.088 flat angles C4'-P-C4' energy: -42.087 flat angles P-C4'-P energy: -22.279 tors. eta vs tors. theta energy: -53.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -389.753281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.753281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.753281 (E_RNA) where: Base-Base interactions energy: -236.291 where: short stacking energy: -117.590 Base-Backbone interact. energy: -0.090 local terms energy: -153.372219 where: bonds (distance) C4'-P energy: -41.294 bonds (distance) P-C4' energy: -33.991 flat angles C4'-P-C4' energy: -36.259 flat angles P-C4'-P energy: -25.580 tors. eta vs tors. theta energy: -16.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -276.001439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.001439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.001439 (E_RNA) where: Base-Base interactions energy: -150.249 where: short stacking energy: -76.924 Base-Backbone interact. energy: -1.053 local terms energy: -124.698996 where: bonds (distance) C4'-P energy: -28.919 bonds (distance) P-C4' energy: -36.809 flat angles C4'-P-C4' energy: -37.847 flat angles P-C4'-P energy: -23.378 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: 9, replica: 7 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -197.345345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.345345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.345345 (E_RNA) where: Base-Base interactions energy: -56.594 where: short stacking energy: -56.184 Base-Backbone interact. energy: -0.339 local terms energy: -140.412011 where: bonds (distance) C4'-P energy: -40.099 bonds (distance) P-C4' energy: -34.967 flat angles C4'-P-C4' energy: -36.508 flat angles P-C4'-P energy: -26.373 tors. eta vs tors. theta energy: -2.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -186.364401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.364401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.364401 (E_RNA) where: Base-Base interactions energy: -55.361 where: short stacking energy: -39.703 Base-Backbone interact. energy: -0.581 local terms energy: -130.422367 where: bonds (distance) C4'-P energy: -33.144 bonds (distance) P-C4' energy: -38.175 flat angles C4'-P-C4' energy: -25.999 flat angles P-C4'-P energy: -24.832 tors. eta vs tors. theta energy: -8.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -732.702705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.702705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.702705 (E_RNA) where: Base-Base interactions energy: -505.381 where: short stacking energy: -218.933 Base-Backbone interact. energy: -0.379 local terms energy: -226.942627 where: bonds (distance) C4'-P energy: -36.469 bonds (distance) P-C4' energy: -45.480 flat angles C4'-P-C4' energy: -40.678 flat angles P-C4'-P energy: -37.558 tors. eta vs tors. theta energy: -66.758 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: 6 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -732.161898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.161898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.161898 (E_RNA) where: Base-Base interactions energy: -490.685 where: short stacking energy: -215.478 Base-Backbone interact. energy: -1.193 local terms energy: -240.284597 where: bonds (distance) C4'-P energy: -39.389 bonds (distance) P-C4' energy: -47.123 flat angles C4'-P-C4' energy: -48.747 flat angles P-C4'-P energy: -36.317 tors. eta vs tors. theta energy: -68.710 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: 9 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -652.004988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.004988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.004988 (E_RNA) where: Base-Base interactions energy: -443.960 where: short stacking energy: -195.031 Base-Backbone interact. energy: -1.266 local terms energy: -206.779574 where: bonds (distance) C4'-P energy: -32.233 bonds (distance) P-C4' energy: -38.486 flat angles C4'-P-C4' energy: -43.386 flat angles P-C4'-P energy: -33.577 tors. eta vs tors. theta energy: -59.097 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: 4, replica: 1 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -636.105120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.105120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.105120 (E_RNA) where: Base-Base interactions energy: -430.534 where: short stacking energy: -177.621 Base-Backbone interact. energy: -0.878 local terms energy: -204.692378 where: bonds (distance) C4'-P energy: -35.308 bonds (distance) P-C4' energy: -44.072 flat angles C4'-P-C4' energy: -47.019 flat angles P-C4'-P energy: -27.266 tors. eta vs tors. theta energy: -51.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -628.784216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.784216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.784216 (E_RNA) where: Base-Base interactions energy: -433.337 where: short stacking energy: -184.928 Base-Backbone interact. energy: -0.232 local terms energy: -195.214447 where: bonds (distance) C4'-P energy: -31.739 bonds (distance) P-C4' energy: -35.359 flat angles C4'-P-C4' energy: -41.834 flat angles P-C4'-P energy: -32.910 tors. eta vs tors. theta energy: -53.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -554.347126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.347126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.347126 (E_RNA) where: Base-Base interactions energy: -373.288 where: short stacking energy: -170.853 Base-Backbone interact. energy: 0.356 local terms energy: -181.414940 where: bonds (distance) C4'-P energy: -31.199 bonds (distance) P-C4' energy: -35.020 flat angles C4'-P-C4' energy: -43.318 flat angles P-C4'-P energy: -16.320 tors. eta vs tors. theta energy: -55.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -426.000910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.000910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.000910 (E_RNA) where: Base-Base interactions energy: -254.628 where: short stacking energy: -132.278 Base-Backbone interact. energy: 0.167 local terms energy: -171.540652 where: bonds (distance) C4'-P energy: -37.231 bonds (distance) P-C4' energy: -32.912 flat angles C4'-P-C4' energy: -42.049 flat angles P-C4'-P energy: -20.448 tors. eta vs tors. theta energy: -38.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -277.130682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.130682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.130682 (E_RNA) where: Base-Base interactions energy: -134.205 where: short stacking energy: -91.712 Base-Backbone interact. energy: -0.282 local terms energy: -142.643725 where: bonds (distance) C4'-P energy: -33.593 bonds (distance) P-C4' energy: -35.148 flat angles C4'-P-C4' energy: -32.991 flat angles P-C4'-P energy: -15.154 tors. eta vs tors. theta energy: -25.758 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: 7 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -188.764097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.764097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.764097 (E_RNA) where: Base-Base interactions energy: -65.606 where: short stacking energy: -54.091 Base-Backbone interact. energy: -0.558 local terms energy: -122.599660 where: bonds (distance) C4'-P energy: -40.299 bonds (distance) P-C4' energy: -33.411 flat angles C4'-P-C4' energy: -43.004 flat angles P-C4'-P energy: -15.419 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: 2 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -177.349152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.349152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.349152 (E_RNA) where: Base-Base interactions energy: -53.183 where: short stacking energy: -44.688 Base-Backbone interact. energy: -1.611 local terms energy: -122.554370 where: bonds (distance) C4'-P energy: -32.867 bonds (distance) P-C4' energy: -29.888 flat angles C4'-P-C4' energy: -37.443 flat angles P-C4'-P energy: -24.834 tors. eta vs tors. theta energy: 2.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -733.059841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.059841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.059841 (E_RNA) where: Base-Base interactions energy: -498.057 where: short stacking energy: -226.607 Base-Backbone interact. energy: 0.066 local terms energy: -235.069338 where: bonds (distance) C4'-P energy: -41.583 bonds (distance) P-C4' energy: -42.585 flat angles C4'-P-C4' energy: -44.557 flat angles P-C4'-P energy: -38.099 tors. eta vs tors. theta energy: -68.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -719.772523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.772523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.772523 (E_RNA) where: Base-Base interactions energy: -495.458 where: short stacking energy: -202.961 Base-Backbone interact. energy: -0.399 local terms energy: -223.915782 where: bonds (distance) C4'-P energy: -36.963 bonds (distance) P-C4' energy: -43.835 flat angles C4'-P-C4' energy: -42.990 flat angles P-C4'-P energy: -35.169 tors. eta vs tors. theta energy: -64.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -657.208578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.208578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.208578 (E_RNA) where: Base-Base interactions energy: -454.675 where: short stacking energy: -197.466 Base-Backbone interact. energy: -0.654 local terms energy: -201.879100 where: bonds (distance) C4'-P energy: -38.180 bonds (distance) P-C4' energy: -40.535 flat angles C4'-P-C4' energy: -44.217 flat angles P-C4'-P energy: -24.898 tors. eta vs tors. theta energy: -54.050 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: 9 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -642.576353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.576353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.576353 (E_RNA) where: Base-Base interactions energy: -436.228 where: short stacking energy: -185.360 Base-Backbone interact. energy: -0.215 local terms energy: -206.132656 where: bonds (distance) C4'-P energy: -35.284 bonds (distance) P-C4' energy: -45.616 flat angles C4'-P-C4' energy: -46.802 flat angles P-C4'-P energy: -24.246 tors. eta vs tors. theta energy: -54.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -605.006941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.006941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.006941 (E_RNA) where: Base-Base interactions energy: -411.629 where: short stacking energy: -182.800 Base-Backbone interact. energy: -0.454 local terms energy: -192.923341 where: bonds (distance) C4'-P energy: -36.085 bonds (distance) P-C4' energy: -42.682 flat angles C4'-P-C4' energy: -40.125 flat angles P-C4'-P energy: -23.461 tors. eta vs tors. theta energy: -50.570 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: 4 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -519.696538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.696538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.696538 (E_RNA) where: Base-Base interactions energy: -353.721 where: short stacking energy: -144.894 Base-Backbone interact. energy: -0.531 local terms energy: -165.444322 where: bonds (distance) C4'-P energy: -33.064 bonds (distance) P-C4' energy: -30.383 flat angles C4'-P-C4' energy: -38.886 flat angles P-C4'-P energy: -20.722 tors. eta vs tors. theta energy: -42.390 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: 8 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -400.641435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.641435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.641435 (E_RNA) where: Base-Base interactions energy: -247.355 where: short stacking energy: -117.411 Base-Backbone interact. energy: -1.054 local terms energy: -152.232638 where: bonds (distance) C4'-P energy: -31.730 bonds (distance) P-C4' energy: -36.096 flat angles C4'-P-C4' energy: -32.205 flat angles P-C4'-P energy: -23.854 tors. eta vs tors. theta energy: -28.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -271.339068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.339068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.339068 (E_RNA) where: Base-Base interactions energy: -126.668 where: short stacking energy: -67.806 Base-Backbone interact. energy: -0.234 local terms energy: -144.436507 where: bonds (distance) C4'-P energy: -40.409 bonds (distance) P-C4' energy: -37.274 flat angles C4'-P-C4' energy: -37.518 flat angles P-C4'-P energy: -31.175 tors. eta vs tors. theta energy: 1.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -209.215465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.215465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.215465 (E_RNA) where: Base-Base interactions energy: -95.719 where: short stacking energy: -61.769 Base-Backbone interact. energy: -0.670 local terms energy: -112.827011 where: bonds (distance) C4'-P energy: -37.910 bonds (distance) P-C4' energy: -31.018 flat angles C4'-P-C4' energy: -36.989 flat angles P-C4'-P energy: -11.960 tors. eta vs tors. theta energy: 5.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -181.726042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.726042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.726042 (E_RNA) where: Base-Base interactions energy: -74.365 where: short stacking energy: -63.503 Base-Backbone interact. energy: 1.028 local terms energy: -108.388149 where: bonds (distance) C4'-P energy: -30.494 bonds (distance) P-C4' energy: -32.973 flat angles C4'-P-C4' energy: -28.645 flat angles P-C4'-P energy: -19.243 tors. eta vs tors. theta energy: 2.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -723.519402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.519402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.519402 (E_RNA) where: Base-Base interactions energy: -491.118 where: short stacking energy: -209.275 Base-Backbone interact. energy: -0.059 local terms energy: -232.342887 where: bonds (distance) C4'-P energy: -39.662 bonds (distance) P-C4' energy: -47.802 flat angles C4'-P-C4' energy: -46.657 flat angles P-C4'-P energy: -32.852 tors. eta vs tors. theta energy: -65.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -697.457079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.457079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.457079 (E_RNA) where: Base-Base interactions energy: -482.480 where: short stacking energy: -197.692 Base-Backbone interact. energy: -1.051 local terms energy: -213.926030 where: bonds (distance) C4'-P energy: -32.708 bonds (distance) P-C4' energy: -46.358 flat angles C4'-P-C4' energy: -44.625 flat angles P-C4'-P energy: -31.774 tors. eta vs tors. theta energy: -58.460 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: 1 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -662.944436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.944436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.944436 (E_RNA) where: Base-Base interactions energy: -450.863 where: short stacking energy: -201.089 Base-Backbone interact. energy: -0.217 local terms energy: -211.865319 where: bonds (distance) C4'-P energy: -37.501 bonds (distance) P-C4' energy: -39.684 flat angles C4'-P-C4' energy: -37.843 flat angles P-C4'-P energy: -31.863 tors. eta vs tors. theta energy: -64.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -621.678658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.678658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.678658 (E_RNA) where: Base-Base interactions energy: -422.792 where: short stacking energy: -184.617 Base-Backbone interact. energy: -0.162 local terms energy: -198.724698 where: bonds (distance) C4'-P energy: -40.722 bonds (distance) P-C4' energy: -34.548 flat angles C4'-P-C4' energy: -39.738 flat angles P-C4'-P energy: -24.400 tors. eta vs tors. theta energy: -59.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -619.377403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.377403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.377403 (E_RNA) where: Base-Base interactions energy: -422.253 where: short stacking energy: -183.796 Base-Backbone interact. energy: -1.707 local terms energy: -195.417939 where: bonds (distance) C4'-P energy: -32.949 bonds (distance) P-C4' energy: -38.623 flat angles C4'-P-C4' energy: -46.467 flat angles P-C4'-P energy: -27.243 tors. eta vs tors. theta energy: -50.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -530.566198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.566198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.566198 (E_RNA) where: Base-Base interactions energy: -339.939 where: short stacking energy: -156.387 Base-Backbone interact. energy: 0.286 local terms energy: -190.912980 where: bonds (distance) C4'-P energy: -38.975 bonds (distance) P-C4' energy: -38.232 flat angles C4'-P-C4' energy: -39.268 flat angles P-C4'-P energy: -29.691 tors. eta vs tors. theta energy: -44.747 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: 8 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -403.864003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.864003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.864003 (E_RNA) where: Base-Base interactions energy: -242.014 where: short stacking energy: -114.781 Base-Backbone interact. energy: -0.654 local terms energy: -161.195683 where: bonds (distance) C4'-P energy: -37.201 bonds (distance) P-C4' energy: -42.359 flat angles C4'-P-C4' energy: -37.391 flat angles P-C4'-P energy: -17.551 tors. eta vs tors. theta energy: -26.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -269.334017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.334017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.334017 (E_RNA) where: Base-Base interactions energy: -145.857 where: short stacking energy: -61.313 Base-Backbone interact. energy: -1.726 local terms energy: -121.751855 where: bonds (distance) C4'-P energy: -37.465 bonds (distance) P-C4' energy: -41.729 flat angles C4'-P-C4' energy: -36.179 flat angles P-C4'-P energy: -16.119 tors. eta vs tors. theta energy: 9.741 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: 7 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -252.141646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.141646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.141646 (E_RNA) where: Base-Base interactions energy: -110.056 where: short stacking energy: -67.609 Base-Backbone interact. energy: -1.762 local terms energy: -140.324076 where: bonds (distance) C4'-P energy: -40.910 bonds (distance) P-C4' energy: -35.259 flat angles C4'-P-C4' energy: -29.605 flat angles P-C4'-P energy: -30.059 tors. eta vs tors. theta energy: -4.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -169.617453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.617453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.617453 (E_RNA) where: Base-Base interactions energy: -53.600 where: short stacking energy: -46.641 Base-Backbone interact. energy: 1.798 local terms energy: -117.815027 where: bonds (distance) C4'-P energy: -35.536 bonds (distance) P-C4' energy: -39.824 flat angles C4'-P-C4' energy: -27.189 flat angles P-C4'-P energy: -16.851 tors. eta vs tors. theta energy: 1.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -712.290345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.290345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.290345 (E_RNA) where: Base-Base interactions energy: -478.156 where: short stacking energy: -200.811 Base-Backbone interact. energy: -0.536 local terms energy: -233.598132 where: bonds (distance) C4'-P energy: -42.707 bonds (distance) P-C4' energy: -43.093 flat angles C4'-P-C4' energy: -48.222 flat angles P-C4'-P energy: -34.463 tors. eta vs tors. theta energy: -65.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -724.245169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.245169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.245169 (E_RNA) where: Base-Base interactions energy: -485.488 where: short stacking energy: -204.476 Base-Backbone interact. energy: -0.839 local terms energy: -237.917714 where: bonds (distance) C4'-P energy: -46.169 bonds (distance) P-C4' energy: -39.324 flat angles C4'-P-C4' energy: -48.518 flat angles P-C4'-P energy: -35.222 tors. eta vs tors. theta energy: -68.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -673.873285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.873285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.873285 (E_RNA) where: Base-Base interactions energy: -458.599 where: short stacking energy: -209.893 Base-Backbone interact. energy: 0.277 local terms energy: -215.550540 where: bonds (distance) C4'-P energy: -35.884 bonds (distance) P-C4' energy: -41.608 flat angles C4'-P-C4' energy: -46.069 flat angles P-C4'-P energy: -32.639 tors. eta vs tors. theta energy: -59.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -653.212720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.212720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.212720 (E_RNA) where: Base-Base interactions energy: -460.095 where: short stacking energy: -195.322 Base-Backbone interact. energy: 1.677 local terms energy: -194.794704 where: bonds (distance) C4'-P energy: -28.321 bonds (distance) P-C4' energy: -38.935 flat angles C4'-P-C4' energy: -41.065 flat angles P-C4'-P energy: -26.251 tors. eta vs tors. theta energy: -60.223 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: 4 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -536.059704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.059704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.059704 (E_RNA) where: Base-Base interactions energy: -352.753 where: short stacking energy: -150.063 Base-Backbone interact. energy: -0.981 local terms energy: -182.325231 where: bonds (distance) C4'-P energy: -38.897 bonds (distance) P-C4' energy: -35.368 flat angles C4'-P-C4' energy: -42.385 flat angles P-C4'-P energy: -28.213 tors. eta vs tors. theta energy: -37.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -602.671052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.671052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.671052 (E_RNA) where: Base-Base interactions energy: -396.861 where: short stacking energy: -172.241 Base-Backbone interact. energy: 0.942 local terms energy: -206.751298 where: bonds (distance) C4'-P energy: -38.134 bonds (distance) P-C4' energy: -42.410 flat angles C4'-P-C4' energy: -45.097 flat angles P-C4'-P energy: -25.220 tors. eta vs tors. theta energy: -55.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -416.186963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.186963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.186963 (E_RNA) where: Base-Base interactions energy: -245.083 where: short stacking energy: -118.472 Base-Backbone interact. energy: -0.881 local terms energy: -170.223249 where: bonds (distance) C4'-P energy: -31.845 bonds (distance) P-C4' energy: -43.367 flat angles C4'-P-C4' energy: -35.488 flat angles P-C4'-P energy: -30.765 tors. eta vs tors. theta energy: -28.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -301.752167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.752167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.752167 (E_RNA) where: Base-Base interactions energy: -161.583 where: short stacking energy: -89.488 Base-Backbone interact. energy: -1.824 local terms energy: -138.344449 where: bonds (distance) C4'-P energy: -39.836 bonds (distance) P-C4' energy: -38.824 flat angles C4'-P-C4' energy: -27.535 flat angles P-C4'-P energy: -16.136 tors. eta vs tors. theta energy: -16.013 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: 9, replica: 7 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -263.542116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.542116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.542116 (E_RNA) where: Base-Base interactions energy: -133.864 where: short stacking energy: -74.947 Base-Backbone interact. energy: 1.443 local terms energy: -131.121630 where: bonds (distance) C4'-P energy: -28.965 bonds (distance) P-C4' energy: -40.621 flat angles C4'-P-C4' energy: -37.146 flat angles P-C4'-P energy: -19.592 tors. eta vs tors. theta energy: -4.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -168.187020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.187020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.187020 (E_RNA) where: Base-Base interactions energy: -59.019 where: short stacking energy: -57.783 Base-Backbone interact. energy: -0.790 local terms energy: -108.378299 where: bonds (distance) C4'-P energy: -26.199 bonds (distance) P-C4' energy: -34.113 flat angles C4'-P-C4' energy: -28.072 flat angles P-C4'-P energy: -20.945 tors. eta vs tors. theta energy: 0.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -716.873441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.873441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.873441 (E_RNA) where: Base-Base interactions energy: -481.582 where: short stacking energy: -194.295 Base-Backbone interact. energy: -0.595 local terms energy: -234.696887 where: bonds (distance) C4'-P energy: -38.642 bonds (distance) P-C4' energy: -49.759 flat angles C4'-P-C4' energy: -45.715 flat angles P-C4'-P energy: -35.852 tors. eta vs tors. theta energy: -64.727 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: 6 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -736.318271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.318271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.318271 (E_RNA) where: Base-Base interactions energy: -516.376 where: short stacking energy: -226.930 Base-Backbone interact. energy: -0.562 local terms energy: -219.379882 where: bonds (distance) C4'-P energy: -38.896 bonds (distance) P-C4' energy: -43.877 flat angles C4'-P-C4' energy: -40.036 flat angles P-C4'-P energy: -29.065 tors. eta vs tors. theta energy: -67.507 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: 1 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -672.207602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.207602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.207602 (E_RNA) where: Base-Base interactions energy: -452.573 where: short stacking energy: -197.384 Base-Backbone interact. energy: -0.067 local terms energy: -219.567179 where: bonds (distance) C4'-P energy: -39.829 bonds (distance) P-C4' energy: -35.319 flat angles C4'-P-C4' energy: -46.522 flat angles P-C4'-P energy: -35.149 tors. eta vs tors. theta energy: -62.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -626.858960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.858960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.858960 (E_RNA) where: Base-Base interactions energy: -429.174 where: short stacking energy: -185.238 Base-Backbone interact. energy: -0.401 local terms energy: -197.283621 where: bonds (distance) C4'-P energy: -32.240 bonds (distance) P-C4' energy: -36.014 flat angles C4'-P-C4' energy: -46.394 flat angles P-C4'-P energy: -20.997 tors. eta vs tors. theta energy: -61.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -527.442898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.442898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.442898 (E_RNA) where: Base-Base interactions energy: -350.582 where: short stacking energy: -142.498 Base-Backbone interact. energy: -0.859 local terms energy: -176.001787 where: bonds (distance) C4'-P energy: -38.912 bonds (distance) P-C4' energy: -35.578 flat angles C4'-P-C4' energy: -38.498 flat angles P-C4'-P energy: -23.411 tors. eta vs tors. theta energy: -39.602 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: 9 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -600.849527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.849527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.849527 (E_RNA) where: Base-Base interactions energy: -402.273 where: short stacking energy: -173.581 Base-Backbone interact. energy: -0.965 local terms energy: -197.611732 where: bonds (distance) C4'-P energy: -29.557 bonds (distance) P-C4' energy: -43.744 flat angles C4'-P-C4' energy: -43.773 flat angles P-C4'-P energy: -30.655 tors. eta vs tors. theta energy: -49.883 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: 281 Temperature: 1.200000 Total energy: -393.706991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.706991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.706991 (E_RNA) where: Base-Base interactions energy: -235.925 where: short stacking energy: -108.717 Base-Backbone interact. energy: -0.354 local terms energy: -157.428307 where: bonds (distance) C4'-P energy: -34.489 bonds (distance) P-C4' energy: -28.096 flat angles C4'-P-C4' energy: -40.462 flat angles P-C4'-P energy: -23.197 tors. eta vs tors. theta energy: -31.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -266.951403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.951403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.951403 (E_RNA) where: Base-Base interactions energy: -137.932 where: short stacking energy: -78.617 Base-Backbone interact. energy: -0.504 local terms energy: -128.515630 where: bonds (distance) C4'-P energy: -32.001 bonds (distance) P-C4' energy: -35.235 flat angles C4'-P-C4' energy: -37.584 flat angles P-C4'-P energy: -18.823 tors. eta vs tors. theta energy: -4.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -278.737589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.737589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.737589 (E_RNA) where: Base-Base interactions energy: -146.397 where: short stacking energy: -87.500 Base-Backbone interact. energy: 0.967 local terms energy: -133.306954 where: bonds (distance) C4'-P energy: -39.592 bonds (distance) P-C4' energy: -32.853 flat angles C4'-P-C4' energy: -29.879 flat angles P-C4'-P energy: -20.823 tors. eta vs tors. theta energy: -10.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -187.150319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.150319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.150319 (E_RNA) where: Base-Base interactions energy: -67.441 where: short stacking energy: -52.221 Base-Backbone interact. energy: -0.605 local terms energy: -119.104002 where: bonds (distance) C4'-P energy: -34.721 bonds (distance) P-C4' energy: -37.534 flat angles C4'-P-C4' energy: -31.789 flat angles P-C4'-P energy: -16.492 tors. eta vs tors. theta energy: 1.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -720.638901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.638901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.638901 (E_RNA) where: Base-Base interactions energy: -492.478 where: short stacking energy: -217.050 Base-Backbone interact. energy: 0.422 local terms energy: -228.582138 where: bonds (distance) C4'-P energy: -37.866 bonds (distance) P-C4' energy: -40.485 flat angles C4'-P-C4' energy: -48.007 flat angles P-C4'-P energy: -33.242 tors. eta vs tors. theta energy: -68.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -709.148862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.148862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.148862 (E_RNA) where: Base-Base interactions energy: -490.509 where: short stacking energy: -212.902 Base-Backbone interact. energy: -1.434 local terms energy: -217.205565 where: bonds (distance) C4'-P energy: -38.079 bonds (distance) P-C4' energy: -37.936 flat angles C4'-P-C4' energy: -44.631 flat angles P-C4'-P energy: -29.220 tors. eta vs tors. theta energy: -67.340 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: 1 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -660.824917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.824917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.824917 (E_RNA) where: Base-Base interactions energy: -450.156 where: short stacking energy: -196.710 Base-Backbone interact. energy: -0.090 local terms energy: -210.579858 where: bonds (distance) C4'-P energy: -36.490 bonds (distance) P-C4' energy: -33.797 flat angles C4'-P-C4' energy: -50.032 flat angles P-C4'-P energy: -36.554 tors. eta vs tors. theta energy: -53.706 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: 4, replica: 3 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -612.345353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.345353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.345353 (E_RNA) where: Base-Base interactions energy: -423.815 where: short stacking energy: -177.447 Base-Backbone interact. energy: 1.615 local terms energy: -190.145690 where: bonds (distance) C4'-P energy: -38.478 bonds (distance) P-C4' energy: -40.458 flat angles C4'-P-C4' energy: -44.046 flat angles P-C4'-P energy: -21.811 tors. eta vs tors. theta energy: -45.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -638.254120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.254120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.254120 (E_RNA) where: Base-Base interactions energy: -425.820 where: short stacking energy: -187.027 Base-Backbone interact. energy: -0.724 local terms energy: -211.709915 where: bonds (distance) C4'-P energy: -36.741 bonds (distance) P-C4' energy: -38.700 flat angles C4'-P-C4' energy: -43.322 flat angles P-C4'-P energy: -34.703 tors. eta vs tors. theta energy: -58.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -513.855147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.855147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.855147 (E_RNA) where: Base-Base interactions energy: -327.817 where: short stacking energy: -146.890 Base-Backbone interact. energy: 1.819 local terms energy: -187.856794 where: bonds (distance) C4'-P energy: -40.352 bonds (distance) P-C4' energy: -36.066 flat angles C4'-P-C4' energy: -43.997 flat angles P-C4'-P energy: -28.529 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: 7, replica: 8 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -415.279216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.279216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.279216 (E_RNA) where: Base-Base interactions energy: -243.534 where: short stacking energy: -124.838 Base-Backbone interact. energy: -0.073 local terms energy: -171.671937 where: bonds (distance) C4'-P energy: -35.887 bonds (distance) P-C4' energy: -35.690 flat angles C4'-P-C4' energy: -34.169 flat angles P-C4'-P energy: -28.649 tors. eta vs tors. theta energy: -37.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -271.275378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.275378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.275378 (E_RNA) where: Base-Base interactions energy: -141.742 where: short stacking energy: -69.080 Base-Backbone interact. energy: 0.695 local terms energy: -130.228791 where: bonds (distance) C4'-P energy: -37.414 bonds (distance) P-C4' energy: -36.271 flat angles C4'-P-C4' energy: -39.269 flat angles P-C4'-P energy: -11.113 tors. eta vs tors. theta energy: -6.162 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: 7 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -285.655937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.655937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.655937 (E_RNA) where: Base-Base interactions energy: -154.500 where: short stacking energy: -87.548 Base-Backbone interact. energy: -0.664 local terms energy: -130.491342 where: bonds (distance) C4'-P energy: -34.313 bonds (distance) P-C4' energy: -28.581 flat angles C4'-P-C4' energy: -32.373 flat angles P-C4'-P energy: -24.073 tors. eta vs tors. theta energy: -11.151 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: 2 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -169.908108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.908108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.908108 (E_RNA) where: Base-Base interactions energy: -60.571 where: short stacking energy: -48.796 Base-Backbone interact. energy: -2.059 local terms energy: -107.278339 where: bonds (distance) C4'-P energy: -39.576 bonds (distance) P-C4' energy: -37.653 flat angles C4'-P-C4' energy: -22.719 flat angles P-C4'-P energy: -16.990 tors. eta vs tors. theta energy: 9.659 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: 6 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -721.228577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.228577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.228577 (E_RNA) where: Base-Base interactions energy: -495.649 where: short stacking energy: -218.963 Base-Backbone interact. energy: -1.028 local terms energy: -224.551779 where: bonds (distance) C4'-P energy: -40.705 bonds (distance) P-C4' energy: -38.942 flat angles C4'-P-C4' energy: -43.603 flat angles P-C4'-P energy: -35.385 tors. eta vs tors. theta energy: -65.916 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: 2, replica: 1 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -690.991191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.991191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.991191 (E_RNA) where: Base-Base interactions energy: -460.110 where: short stacking energy: -203.890 Base-Backbone interact. energy: -0.775 local terms energy: -230.106192 where: bonds (distance) C4'-P energy: -43.137 bonds (distance) P-C4' energy: -45.020 flat angles C4'-P-C4' energy: -44.356 flat angles P-C4'-P energy: -36.893 tors. eta vs tors. theta energy: -60.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -710.251992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.251992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.251992 (E_RNA) where: Base-Base interactions energy: -485.754 where: short stacking energy: -202.189 Base-Backbone interact. energy: -1.648 local terms energy: -222.850611 where: bonds (distance) C4'-P energy: -42.232 bonds (distance) P-C4' energy: -37.283 flat angles C4'-P-C4' energy: -46.566 flat angles P-C4'-P energy: -34.226 tors. eta vs tors. theta energy: -62.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -630.617335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.617335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.617335 (E_RNA) where: Base-Base interactions energy: -422.793 where: short stacking energy: -185.338 Base-Backbone interact. energy: -0.365 local terms energy: -207.459381 where: bonds (distance) C4'-P energy: -44.527 bonds (distance) P-C4' energy: -39.969 flat angles C4'-P-C4' energy: -41.501 flat angles P-C4'-P energy: -23.825 tors. eta vs tors. theta energy: -57.638 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: 9 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -616.713795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.713795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.713795 (E_RNA) where: Base-Base interactions energy: -415.561 where: short stacking energy: -171.593 Base-Backbone interact. energy: -0.248 local terms energy: -200.904587 where: bonds (distance) C4'-P energy: -39.990 bonds (distance) P-C4' energy: -35.060 flat angles C4'-P-C4' energy: -45.032 flat angles P-C4'-P energy: -27.058 tors. eta vs tors. theta energy: -53.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -534.716166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.716166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.716166 (E_RNA) where: Base-Base interactions energy: -343.976 where: short stacking energy: -144.912 Base-Backbone interact. energy: -0.665 local terms energy: -190.075023 where: bonds (distance) C4'-P energy: -45.536 bonds (distance) P-C4' energy: -39.026 flat angles C4'-P-C4' energy: -38.658 flat angles P-C4'-P energy: -25.305 tors. eta vs tors. theta energy: -41.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -396.350839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.350839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.350839 (E_RNA) where: Base-Base interactions energy: -237.673 where: short stacking energy: -130.455 Base-Backbone interact. energy: -0.251 local terms energy: -158.427225 where: bonds (distance) C4'-P energy: -32.905 bonds (distance) P-C4' energy: -29.569 flat angles C4'-P-C4' energy: -32.694 flat angles P-C4'-P energy: -27.460 tors. eta vs tors. theta energy: -35.799 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: 7 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -263.489919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.489919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.489919 (E_RNA) where: Base-Base interactions energy: -127.813 where: short stacking energy: -76.323 Base-Backbone interact. energy: 1.650 local terms energy: -137.327141 where: bonds (distance) C4'-P energy: -38.269 bonds (distance) P-C4' energy: -32.127 flat angles C4'-P-C4' energy: -38.526 flat angles P-C4'-P energy: -24.967 tors. eta vs tors. theta energy: -3.438 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: 283 Temperature: 1.300000 Total energy: -249.585096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.585096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.585096 (E_RNA) where: Base-Base interactions energy: -120.581 where: short stacking energy: -80.673 Base-Backbone interact. energy: -0.359 local terms energy: -128.644706 where: bonds (distance) C4'-P energy: -27.613 bonds (distance) P-C4' energy: -36.258 flat angles C4'-P-C4' energy: -36.783 flat angles P-C4'-P energy: -18.441 tors. eta vs tors. theta energy: -9.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -182.567023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.567023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.567023 (E_RNA) where: Base-Base interactions energy: -61.798 where: short stacking energy: -55.058 Base-Backbone interact. energy: 3.227 local terms energy: -123.996036 where: bonds (distance) C4'-P energy: -34.908 bonds (distance) P-C4' energy: -29.840 flat angles C4'-P-C4' energy: -34.862 flat angles P-C4'-P energy: -26.877 tors. eta vs tors. theta energy: 2.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -720.781709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.781709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.781709 (E_RNA) where: Base-Base interactions energy: -490.285 where: short stacking energy: -205.033 Base-Backbone interact. energy: -0.991 local terms energy: -229.505583 where: bonds (distance) C4'-P energy: -39.116 bonds (distance) P-C4' energy: -46.767 flat angles C4'-P-C4' energy: -49.629 flat angles P-C4'-P energy: -36.260 tors. eta vs tors. theta energy: -57.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -696.596478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.596478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.596478 (E_RNA) where: Base-Base interactions energy: -477.559 where: short stacking energy: -194.743 Base-Backbone interact. energy: -0.198 local terms energy: -218.839435 where: bonds (distance) C4'-P energy: -41.482 bonds (distance) P-C4' energy: -38.288 flat angles C4'-P-C4' energy: -42.736 flat angles P-C4'-P energy: -33.550 tors. eta vs tors. theta energy: -62.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -708.472740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.472740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.472740 (E_RNA) where: Base-Base interactions energy: -487.510 where: short stacking energy: -204.914 Base-Backbone interact. energy: -1.280 local terms energy: -219.683311 where: bonds (distance) C4'-P energy: -39.121 bonds (distance) P-C4' energy: -34.930 flat angles C4'-P-C4' energy: -48.748 flat angles P-C4'-P energy: -35.711 tors. eta vs tors. theta energy: -61.173 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: 3 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -642.716539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.716539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.716539 (E_RNA) where: Base-Base interactions energy: -429.286 where: short stacking energy: -180.209 Base-Backbone interact. energy: -0.470 local terms energy: -212.959861 where: bonds (distance) C4'-P energy: -40.363 bonds (distance) P-C4' energy: -36.348 flat angles C4'-P-C4' energy: -48.179 flat angles P-C4'-P energy: -31.845 tors. eta vs tors. theta energy: -56.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -620.711956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.711956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.711956 (E_RNA) where: Base-Base interactions energy: -414.690 where: short stacking energy: -175.888 Base-Backbone interact. energy: -0.987 local terms energy: -205.035808 where: bonds (distance) C4'-P energy: -34.870 bonds (distance) P-C4' energy: -36.796 flat angles C4'-P-C4' energy: -45.045 flat angles P-C4'-P energy: -30.681 tors. eta vs tors. theta energy: -57.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -550.639123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.639123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.639123 (E_RNA) where: Base-Base interactions energy: -365.760 where: short stacking energy: -170.908 Base-Backbone interact. energy: -0.796 local terms energy: -184.083361 where: bonds (distance) C4'-P energy: -37.962 bonds (distance) P-C4' energy: -29.612 flat angles C4'-P-C4' energy: -45.143 flat angles P-C4'-P energy: -24.777 tors. eta vs tors. theta energy: -46.590 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: 8 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -391.432857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.432857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.432857 (E_RNA) where: Base-Base interactions energy: -232.093 where: short stacking energy: -117.569 Base-Backbone interact. energy: -0.873 local terms energy: -158.466868 where: bonds (distance) C4'-P energy: -37.289 bonds (distance) P-C4' energy: -35.962 flat angles C4'-P-C4' energy: -31.619 flat angles P-C4'-P energy: -24.818 tors. eta vs tors. theta energy: -28.778 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: 7 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -262.162341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.162341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.162341 (E_RNA) where: Base-Base interactions energy: -133.844 where: short stacking energy: -76.211 Base-Backbone interact. energy: 4.137 local terms energy: -132.454902 where: bonds (distance) C4'-P energy: -35.745 bonds (distance) P-C4' energy: -38.948 flat angles C4'-P-C4' energy: -29.220 flat angles P-C4'-P energy: -19.696 tors. eta vs tors. theta energy: -8.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -246.838412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.838412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.838412 (E_RNA) where: Base-Base interactions energy: -100.826 where: short stacking energy: -68.423 Base-Backbone interact. energy: -1.162 local terms energy: -144.850537 where: bonds (distance) C4'-P energy: -38.487 bonds (distance) P-C4' energy: -45.960 flat angles C4'-P-C4' energy: -31.181 flat angles P-C4'-P energy: -21.230 tors. eta vs tors. theta energy: -7.992 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: 2 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -169.497233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.497233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.497233 (E_RNA) where: Base-Base interactions energy: -61.337 where: short stacking energy: -58.458 Base-Backbone interact. energy: 1.497 local terms energy: -109.656829 where: bonds (distance) C4'-P energy: -30.676 bonds (distance) P-C4' energy: -34.377 flat angles C4'-P-C4' energy: -21.947 flat angles P-C4'-P energy: -22.981 tors. eta vs tors. theta energy: 0.324 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: 285 Temperature: 0.900000 Total energy: -728.461255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.461255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.461255 (E_RNA) where: Base-Base interactions energy: -499.562 where: short stacking energy: -208.163 Base-Backbone interact. energy: 0.404 local terms energy: -229.303674 where: bonds (distance) C4'-P energy: -44.511 bonds (distance) P-C4' energy: -39.641 flat angles C4'-P-C4' energy: -46.551 flat angles P-C4'-P energy: -35.049 tors. eta vs tors. theta energy: -63.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -733.712895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.712895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.712895 (E_RNA) where: Base-Base interactions energy: -503.759 where: short stacking energy: -204.413 Base-Backbone interact. energy: -2.215 local terms energy: -227.739142 where: bonds (distance) C4'-P energy: -36.573 bonds (distance) P-C4' energy: -42.284 flat angles C4'-P-C4' energy: -45.547 flat angles P-C4'-P energy: -35.405 tors. eta vs tors. theta energy: -67.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -672.349359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.349359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.349359 (E_RNA) where: Base-Base interactions energy: -449.775 where: short stacking energy: -192.743 Base-Backbone interact. energy: -0.517 local terms energy: -222.057075 where: bonds (distance) C4'-P energy: -38.404 bonds (distance) P-C4' energy: -45.548 flat angles C4'-P-C4' energy: -44.179 flat angles P-C4'-P energy: -27.284 tors. eta vs tors. theta energy: -66.641 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: 3 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -640.606974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.606974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.606974 (E_RNA) where: Base-Base interactions energy: -439.118 where: short stacking energy: -186.315 Base-Backbone interact. energy: 0.993 local terms energy: -202.481514 where: bonds (distance) C4'-P energy: -40.384 bonds (distance) P-C4' energy: -39.105 flat angles C4'-P-C4' energy: -40.695 flat angles P-C4'-P energy: -28.317 tors. eta vs tors. theta energy: -53.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -596.803245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.803245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.803245 (E_RNA) where: Base-Base interactions energy: -408.719 where: short stacking energy: -179.550 Base-Backbone interact. energy: -1.059 local terms energy: -187.025886 where: bonds (distance) C4'-P energy: -34.089 bonds (distance) P-C4' energy: -32.315 flat angles C4'-P-C4' energy: -38.126 flat angles P-C4'-P energy: -29.737 tors. eta vs tors. theta energy: -52.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -548.811563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.811563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.811563 (E_RNA) where: Base-Base interactions energy: -357.941 where: short stacking energy: -159.462 Base-Backbone interact. energy: -2.225 local terms energy: -188.645680 where: bonds (distance) C4'-P energy: -44.702 bonds (distance) P-C4' energy: -32.444 flat angles C4'-P-C4' energy: -37.046 flat angles P-C4'-P energy: -28.662 tors. eta vs tors. theta energy: -45.791 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: 8 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -385.461340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.461340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.461340 (E_RNA) where: Base-Base interactions energy: -225.826 where: short stacking energy: -123.772 Base-Backbone interact. energy: 1.063 local terms energy: -160.698049 where: bonds (distance) C4'-P energy: -34.988 bonds (distance) P-C4' energy: -30.443 flat angles C4'-P-C4' energy: -37.571 flat angles P-C4'-P energy: -29.125 tors. eta vs tors. theta energy: -28.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -276.561181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.561181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.561181 (E_RNA) where: Base-Base interactions energy: -137.919 where: short stacking energy: -85.794 Base-Backbone interact. energy: -1.744 local terms energy: -136.898643 where: bonds (distance) C4'-P energy: -38.443 bonds (distance) P-C4' energy: -35.966 flat angles C4'-P-C4' energy: -36.987 flat angles P-C4'-P energy: -12.032 tors. eta vs tors. theta energy: -13.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -249.861642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.861642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.861642 (E_RNA) where: Base-Base interactions energy: -132.092 where: short stacking energy: -68.493 Base-Backbone interact. energy: 5.810 local terms energy: -123.579201 where: bonds (distance) C4'-P energy: -37.678 bonds (distance) P-C4' energy: -39.366 flat angles C4'-P-C4' energy: -25.502 flat angles P-C4'-P energy: -14.726 tors. eta vs tors. theta energy: -6.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -191.265286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.265286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.265286 (E_RNA) where: Base-Base interactions energy: -63.831 where: short stacking energy: -59.643 Base-Backbone interact. energy: -0.977 local terms energy: -126.457604 where: bonds (distance) C4'-P energy: -26.084 bonds (distance) P-C4' energy: -42.167 flat angles C4'-P-C4' energy: -35.833 flat angles P-C4'-P energy: -21.297 tors. eta vs tors. theta energy: -1.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -744.065399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.065399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.065399 (E_RNA) where: Base-Base interactions energy: -510.326 where: short stacking energy: -210.634 Base-Backbone interact. energy: -0.626 local terms energy: -233.113419 where: bonds (distance) C4'-P energy: -32.889 bonds (distance) P-C4' energy: -42.438 flat angles C4'-P-C4' energy: -50.751 flat angles P-C4'-P energy: -37.261 tors. eta vs tors. theta energy: -69.775 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: 6 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -696.501670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.501670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.501670 (E_RNA) where: Base-Base interactions energy: -465.709 where: short stacking energy: -197.410 Base-Backbone interact. energy: 0.515 local terms energy: -231.307284 where: bonds (distance) C4'-P energy: -43.328 bonds (distance) P-C4' energy: -45.083 flat angles C4'-P-C4' energy: -50.038 flat angles P-C4'-P energy: -28.552 tors. eta vs tors. theta energy: -64.307 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: 3, replica: 1 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -674.938881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.938881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.938881 (E_RNA) where: Base-Base interactions energy: -450.056 where: short stacking energy: -202.728 Base-Backbone interact. energy: 1.177 local terms energy: -226.058991 where: bonds (distance) C4'-P energy: -43.888 bonds (distance) P-C4' energy: -40.176 flat angles C4'-P-C4' energy: -48.269 flat angles P-C4'-P energy: -33.144 tors. eta vs tors. theta energy: -60.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -642.266464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.266464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.266464 (E_RNA) where: Base-Base interactions energy: -434.364 where: short stacking energy: -187.978 Base-Backbone interact. energy: -0.260 local terms energy: -207.642460 where: bonds (distance) C4'-P energy: -35.921 bonds (distance) P-C4' energy: -43.377 flat angles C4'-P-C4' energy: -37.563 flat angles P-C4'-P energy: -31.153 tors. eta vs tors. theta energy: -59.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -609.014266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.014266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.014266 (E_RNA) where: Base-Base interactions energy: -400.761 where: short stacking energy: -173.096 Base-Backbone interact. energy: -0.452 local terms energy: -207.801549 where: bonds (distance) C4'-P energy: -37.468 bonds (distance) P-C4' energy: -42.037 flat angles C4'-P-C4' energy: -43.023 flat angles P-C4'-P energy: -30.729 tors. eta vs tors. theta energy: -54.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -486.276899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.276899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.276899 (E_RNA) where: Base-Base interactions energy: -308.430 where: short stacking energy: -132.325 Base-Backbone interact. energy: -1.774 local terms energy: -176.073387 where: bonds (distance) C4'-P energy: -36.382 bonds (distance) P-C4' energy: -29.003 flat angles C4'-P-C4' energy: -40.825 flat angles P-C4'-P energy: -31.159 tors. eta vs tors. theta energy: -38.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -401.570837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.570837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.570837 (E_RNA) where: Base-Base interactions energy: -240.264 where: short stacking energy: -118.461 Base-Backbone interact. energy: -0.407 local terms energy: -160.899343 where: bonds (distance) C4'-P energy: -31.737 bonds (distance) P-C4' energy: -38.385 flat angles C4'-P-C4' energy: -46.116 flat angles P-C4'-P energy: -20.083 tors. eta vs tors. theta energy: -24.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -261.488969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.488969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.488969 (E_RNA) where: Base-Base interactions energy: -128.655 where: short stacking energy: -82.962 Base-Backbone interact. energy: 1.978 local terms energy: -134.812087 where: bonds (distance) C4'-P energy: -35.344 bonds (distance) P-C4' energy: -41.686 flat angles C4'-P-C4' energy: -36.679 flat angles P-C4'-P energy: -14.621 tors. eta vs tors. theta energy: -6.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -233.368754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.368754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.368754 (E_RNA) where: Base-Base interactions energy: -115.845 where: short stacking energy: -73.273 Base-Backbone interact. energy: 1.309 local terms energy: -118.832044 where: bonds (distance) C4'-P energy: -31.014 bonds (distance) P-C4' energy: -38.299 flat angles C4'-P-C4' energy: -31.793 flat angles P-C4'-P energy: -16.277 tors. eta vs tors. theta energy: -1.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -180.628119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.628119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.628119 (E_RNA) where: Base-Base interactions energy: -62.835 where: short stacking energy: -53.034 Base-Backbone interact. energy: -1.738 local terms energy: -116.055149 where: bonds (distance) C4'-P energy: -29.189 bonds (distance) P-C4' energy: -40.148 flat angles C4'-P-C4' energy: -35.346 flat angles P-C4'-P energy: -18.095 tors. eta vs tors. theta energy: 6.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -745.615060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.615060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.615060 (E_RNA) where: Base-Base interactions energy: -520.013 where: short stacking energy: -219.099 Base-Backbone interact. energy: -1.769 local terms energy: -223.832716 where: bonds (distance) C4'-P energy: -32.745 bonds (distance) P-C4' energy: -38.211 flat angles C4'-P-C4' energy: -49.117 flat angles P-C4'-P energy: -33.701 tors. eta vs tors. theta energy: -70.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -706.439354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.439354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.439354 (E_RNA) where: Base-Base interactions energy: -479.381 where: short stacking energy: -203.473 Base-Backbone interact. energy: 0.026 local terms energy: -227.084291 where: bonds (distance) C4'-P energy: -45.823 bonds (distance) P-C4' energy: -37.732 flat angles C4'-P-C4' energy: -42.795 flat angles P-C4'-P energy: -35.536 tors. eta vs tors. theta energy: -65.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -667.829774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.829774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.829774 (E_RNA) where: Base-Base interactions energy: -451.102 where: short stacking energy: -183.674 Base-Backbone interact. energy: 0.181 local terms energy: -216.908639 where: bonds (distance) C4'-P energy: -38.255 bonds (distance) P-C4' energy: -45.009 flat angles C4'-P-C4' energy: -44.915 flat angles P-C4'-P energy: -31.264 tors. eta vs tors. theta energy: -57.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -644.156396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.156396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.156396 (E_RNA) where: Base-Base interactions energy: -430.768 where: short stacking energy: -187.753 Base-Backbone interact. energy: -0.213 local terms energy: -213.175768 where: bonds (distance) C4'-P energy: -35.367 bonds (distance) P-C4' energy: -41.857 flat angles C4'-P-C4' energy: -41.923 flat angles P-C4'-P energy: -32.431 tors. eta vs tors. theta energy: -61.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -615.463272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.463272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.463272 (E_RNA) where: Base-Base interactions energy: -403.283 where: short stacking energy: -164.115 Base-Backbone interact. energy: -0.406 local terms energy: -211.774549 where: bonds (distance) C4'-P energy: -41.235 bonds (distance) P-C4' energy: -37.750 flat angles C4'-P-C4' energy: -45.738 flat angles P-C4'-P energy: -35.537 tors. eta vs tors. theta energy: -51.514 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: 287 Temperature: 1.150000 Total energy: -512.078587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.078587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.078587 (E_RNA) where: Base-Base interactions energy: -320.031 where: short stacking energy: -152.285 Base-Backbone interact. energy: -0.860 local terms energy: -191.187274 where: bonds (distance) C4'-P energy: -43.103 bonds (distance) P-C4' energy: -35.067 flat angles C4'-P-C4' energy: -42.125 flat angles P-C4'-P energy: -24.324 tors. eta vs tors. theta energy: -46.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -375.682293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.682293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.682293 (E_RNA) where: Base-Base interactions energy: -218.702 where: short stacking energy: -119.364 Base-Backbone interact. energy: -0.379 local terms energy: -156.601207 where: bonds (distance) C4'-P energy: -40.775 bonds (distance) P-C4' energy: -34.475 flat angles C4'-P-C4' energy: -36.481 flat angles P-C4'-P energy: -18.158 tors. eta vs tors. theta energy: -26.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -231.309665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.309665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.309665 (E_RNA) where: Base-Base interactions energy: -96.621 where: short stacking energy: -75.881 Base-Backbone interact. energy: 0.426 local terms energy: -135.114925 where: bonds (distance) C4'-P energy: -39.443 bonds (distance) P-C4' energy: -44.468 flat angles C4'-P-C4' energy: -30.038 flat angles P-C4'-P energy: -17.964 tors. eta vs tors. theta energy: -3.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -247.672873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.672873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.672873 (E_RNA) where: Base-Base interactions energy: -97.903 where: short stacking energy: -58.225 Base-Backbone interact. energy: -0.471 local terms energy: -149.299297 where: bonds (distance) C4'-P energy: -39.068 bonds (distance) P-C4' energy: -44.715 flat angles C4'-P-C4' energy: -39.716 flat angles P-C4'-P energy: -17.866 tors. eta vs tors. theta energy: -7.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -184.154511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.154511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.154511 (E_RNA) where: Base-Base interactions energy: -63.734 where: short stacking energy: -55.377 Base-Backbone interact. energy: 0.386 local terms energy: -120.807288 where: bonds (distance) C4'-P energy: -38.483 bonds (distance) P-C4' energy: -39.419 flat angles C4'-P-C4' energy: -29.694 flat angles P-C4'-P energy: -11.577 tors. eta vs tors. theta energy: -1.633 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: 1, replica: 5 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -735.329223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.329223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.329223 (E_RNA) where: Base-Base interactions energy: -504.105 where: short stacking energy: -219.812 Base-Backbone interact. energy: -0.448 local terms energy: -230.776632 where: bonds (distance) C4'-P energy: -46.534 bonds (distance) P-C4' energy: -40.034 flat angles C4'-P-C4' energy: -47.416 flat angles P-C4'-P energy: -26.993 tors. eta vs tors. theta energy: -69.800 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: 6 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -699.293777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.293777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.293777 (E_RNA) where: Base-Base interactions energy: -464.915 where: short stacking energy: -199.953 Base-Backbone interact. energy: -0.822 local terms energy: -233.555897 where: bonds (distance) C4'-P energy: -40.326 bonds (distance) P-C4' energy: -49.226 flat angles C4'-P-C4' energy: -49.341 flat angles P-C4'-P energy: -34.804 tors. eta vs tors. theta energy: -59.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -654.214263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.214263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.214263 (E_RNA) where: Base-Base interactions energy: -443.935 where: short stacking energy: -185.395 Base-Backbone interact. energy: -0.236 local terms energy: -210.043465 where: bonds (distance) C4'-P energy: -35.427 bonds (distance) P-C4' energy: -43.794 flat angles C4'-P-C4' energy: -40.544 flat angles P-C4'-P energy: -35.325 tors. eta vs tors. theta energy: -54.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -638.731322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.731322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.731322 (E_RNA) where: Base-Base interactions energy: -428.709 where: short stacking energy: -186.480 Base-Backbone interact. energy: 3.365 local terms energy: -213.387994 where: bonds (distance) C4'-P energy: -43.753 bonds (distance) P-C4' energy: -38.034 flat angles C4'-P-C4' energy: -46.837 flat angles P-C4'-P energy: -29.786 tors. eta vs tors. theta energy: -54.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -629.023463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.023463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.023463 (E_RNA) where: Base-Base interactions energy: -424.469 where: short stacking energy: -182.670 Base-Backbone interact. energy: 1.062 local terms energy: -205.616629 where: bonds (distance) C4'-P energy: -38.854 bonds (distance) P-C4' energy: -37.692 flat angles C4'-P-C4' energy: -44.871 flat angles P-C4'-P energy: -29.412 tors. eta vs tors. theta energy: -54.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -493.815039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.815039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.815039 (E_RNA) where: Base-Base interactions energy: -323.053 where: short stacking energy: -144.177 Base-Backbone interact. energy: 1.144 local terms energy: -171.906154 where: bonds (distance) C4'-P energy: -35.950 bonds (distance) P-C4' energy: -33.514 flat angles C4'-P-C4' energy: -44.446 flat angles P-C4'-P energy: -25.390 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: 7, replica: 8 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -419.754095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.754095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.754095 (E_RNA) where: Base-Base interactions energy: -257.096 where: short stacking energy: -133.586 Base-Backbone interact. energy: -2.735 local terms energy: -159.922798 where: bonds (distance) C4'-P energy: -37.134 bonds (distance) P-C4' energy: -34.138 flat angles C4'-P-C4' energy: -34.865 flat angles P-C4'-P energy: -17.540 tors. eta vs tors. theta energy: -36.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -217.634094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.634094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.634094 (E_RNA) where: Base-Base interactions energy: -89.157 where: short stacking energy: -74.055 Base-Backbone interact. energy: -0.433 local terms energy: -128.043913 where: bonds (distance) C4'-P energy: -35.757 bonds (distance) P-C4' energy: -32.259 flat angles C4'-P-C4' energy: -30.710 flat angles P-C4'-P energy: -12.060 tors. eta vs tors. theta energy: -17.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -245.963907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.963907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.963907 (E_RNA) where: Base-Base interactions energy: -112.926 where: short stacking energy: -62.229 Base-Backbone interact. energy: -0.482 local terms energy: -132.555687 where: bonds (distance) C4'-P energy: -35.067 bonds (distance) P-C4' energy: -38.466 flat angles C4'-P-C4' energy: -27.724 flat angles P-C4'-P energy: -25.059 tors. eta vs tors. theta energy: -6.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -191.702721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.702721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.702721 (E_RNA) where: Base-Base interactions energy: -63.035 where: short stacking energy: -55.999 Base-Backbone interact. energy: -0.020 local terms energy: -128.647876 where: bonds (distance) C4'-P energy: -26.798 bonds (distance) P-C4' energy: -39.111 flat angles C4'-P-C4' energy: -34.300 flat angles P-C4'-P energy: -29.421 tors. eta vs tors. theta energy: 0.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -728.216393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.216393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.216393 (E_RNA) where: Base-Base interactions energy: -502.760 where: short stacking energy: -203.329 Base-Backbone interact. energy: -1.272 local terms energy: -224.184121 where: bonds (distance) C4'-P energy: -43.845 bonds (distance) P-C4' energy: -40.993 flat angles C4'-P-C4' energy: -43.776 flat angles P-C4'-P energy: -35.989 tors. eta vs tors. theta energy: -59.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -699.483334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.483334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.483334 (E_RNA) where: Base-Base interactions energy: -475.194 where: short stacking energy: -204.869 Base-Backbone interact. energy: -0.085 local terms energy: -224.203959 where: bonds (distance) C4'-P energy: -46.199 bonds (distance) P-C4' energy: -41.228 flat angles C4'-P-C4' energy: -49.031 flat angles P-C4'-P energy: -28.430 tors. eta vs tors. theta energy: -59.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -663.608519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.608519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.608519 (E_RNA) where: Base-Base interactions energy: -441.159 where: short stacking energy: -180.243 Base-Backbone interact. energy: -0.238 local terms energy: -222.211394 where: bonds (distance) C4'-P energy: -41.186 bonds (distance) P-C4' energy: -42.941 flat angles C4'-P-C4' energy: -44.073 flat angles P-C4'-P energy: -34.205 tors. eta vs tors. theta energy: -59.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -638.608146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.608146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.608146 (E_RNA) where: Base-Base interactions energy: -428.457 where: short stacking energy: -191.017 Base-Backbone interact. energy: 0.774 local terms energy: -210.925315 where: bonds (distance) C4'-P energy: -33.626 bonds (distance) P-C4' energy: -42.545 flat angles C4'-P-C4' energy: -40.265 flat angles P-C4'-P energy: -36.601 tors. eta vs tors. theta energy: -57.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -604.310518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.310518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.310518 (E_RNA) where: Base-Base interactions energy: -397.528 where: short stacking energy: -180.236 Base-Backbone interact. energy: -0.965 local terms energy: -205.817042 where: bonds (distance) C4'-P energy: -42.002 bonds (distance) P-C4' energy: -40.104 flat angles C4'-P-C4' energy: -36.751 flat angles P-C4'-P energy: -31.680 tors. eta vs tors. theta energy: -55.281 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: 4 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -488.696694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.696694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.696694 (E_RNA) where: Base-Base interactions energy: -313.891 where: short stacking energy: -142.512 Base-Backbone interact. energy: -1.243 local terms energy: -173.562703 where: bonds (distance) C4'-P energy: -37.347 bonds (distance) P-C4' energy: -39.159 flat angles C4'-P-C4' energy: -37.908 flat angles P-C4'-P energy: -21.267 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: 8 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -357.499174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.499174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.499174 (E_RNA) where: Base-Base interactions energy: -212.624 where: short stacking energy: -98.443 Base-Backbone interact. energy: 0.004 local terms energy: -144.879329 where: bonds (distance) C4'-P energy: -36.566 bonds (distance) P-C4' energy: -39.501 flat angles C4'-P-C4' energy: -39.026 flat angles P-C4'-P energy: -15.468 tors. eta vs tors. theta energy: -14.318 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: 10 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -269.147093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.147093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.147093 (E_RNA) where: Base-Base interactions energy: -139.979 where: short stacking energy: -80.390 Base-Backbone interact. energy: -1.089 local terms energy: -128.078706 where: bonds (distance) C4'-P energy: -42.336 bonds (distance) P-C4' energy: -33.355 flat angles C4'-P-C4' energy: -28.389 flat angles P-C4'-P energy: -26.154 tors. eta vs tors. theta energy: 2.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -182.580653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.580653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.580653 (E_RNA) where: Base-Base interactions energy: -65.935 where: short stacking energy: -52.828 Base-Backbone interact. energy: -0.835 local terms energy: -115.810738 where: bonds (distance) C4'-P energy: -36.063 bonds (distance) P-C4' energy: -39.447 flat angles C4'-P-C4' energy: -31.836 flat angles P-C4'-P energy: -4.126 tors. eta vs tors. theta energy: -4.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -195.918141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.918141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.918141 (E_RNA) where: Base-Base interactions energy: -75.163 where: short stacking energy: -60.006 Base-Backbone interact. energy: 1.601 local terms energy: -122.356230 where: bonds (distance) C4'-P energy: -35.444 bonds (distance) P-C4' energy: -30.270 flat angles C4'-P-C4' energy: -34.325 flat angles P-C4'-P energy: -17.991 tors. eta vs tors. theta energy: -4.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -735.159068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.159068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.159068 (E_RNA) where: Base-Base interactions energy: -504.380 where: short stacking energy: -217.934 Base-Backbone interact. energy: -0.657 local terms energy: -230.122188 where: bonds (distance) C4'-P energy: -41.157 bonds (distance) P-C4' energy: -42.405 flat angles C4'-P-C4' energy: -45.841 flat angles P-C4'-P energy: -37.033 tors. eta vs tors. theta energy: -63.686 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: 6 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -697.425797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.425797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.425797 (E_RNA) where: Base-Base interactions energy: -473.320 where: short stacking energy: -193.857 Base-Backbone interact. energy: -0.544 local terms energy: -223.561830 where: bonds (distance) C4'-P energy: -41.987 bonds (distance) P-C4' energy: -42.445 flat angles C4'-P-C4' energy: -41.606 flat angles P-C4'-P energy: -35.531 tors. eta vs tors. theta energy: -61.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -649.895641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.895641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.895641 (E_RNA) where: Base-Base interactions energy: -448.945 where: short stacking energy: -214.479 Base-Backbone interact. energy: -0.153 local terms energy: -200.798192 where: bonds (distance) C4'-P energy: -43.136 bonds (distance) P-C4' energy: -31.047 flat angles C4'-P-C4' energy: -43.540 flat angles P-C4'-P energy: -24.657 tors. eta vs tors. theta energy: -58.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -633.564058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.564058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.564058 (E_RNA) where: Base-Base interactions energy: -412.734 where: short stacking energy: -172.333 Base-Backbone interact. energy: -0.621 local terms energy: -220.209238 where: bonds (distance) C4'-P energy: -37.239 bonds (distance) P-C4' energy: -48.000 flat angles C4'-P-C4' energy: -48.312 flat angles P-C4'-P energy: -33.118 tors. eta vs tors. theta energy: -53.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -599.826791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.826791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.826791 (E_RNA) where: Base-Base interactions energy: -410.180 where: short stacking energy: -170.779 Base-Backbone interact. energy: 4.940 local terms energy: -194.586994 where: bonds (distance) C4'-P energy: -39.763 bonds (distance) P-C4' energy: -41.017 flat angles C4'-P-C4' energy: -41.670 flat angles P-C4'-P energy: -27.000 tors. eta vs tors. theta energy: -45.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -521.844222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.844222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.844222 (E_RNA) where: Base-Base interactions energy: -332.148 where: short stacking energy: -156.522 Base-Backbone interact. energy: 0.228 local terms energy: -189.924180 where: bonds (distance) C4'-P energy: -46.643 bonds (distance) P-C4' energy: -35.721 flat angles C4'-P-C4' energy: -34.803 flat angles P-C4'-P energy: -24.760 tors. eta vs tors. theta energy: -47.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -316.036280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.036280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.036280 (E_RNA) where: Base-Base interactions energy: -173.124 where: short stacking energy: -93.495 Base-Backbone interact. energy: -0.944 local terms energy: -141.967784 where: bonds (distance) C4'-P energy: -32.653 bonds (distance) P-C4' energy: -39.232 flat angles C4'-P-C4' energy: -32.048 flat angles P-C4'-P energy: -24.708 tors. eta vs tors. theta energy: -13.327 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: 10 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -252.588099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.588099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.588099 (E_RNA) where: Base-Base interactions energy: -135.973 where: short stacking energy: -91.362 Base-Backbone interact. energy: -0.658 local terms energy: -115.957879 where: bonds (distance) C4'-P energy: -30.516 bonds (distance) P-C4' energy: -29.298 flat angles C4'-P-C4' energy: -25.875 flat angles P-C4'-P energy: -18.727 tors. eta vs tors. theta energy: -11.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -200.190112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.190112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.190112 (E_RNA) where: Base-Base interactions energy: -80.323 where: short stacking energy: -74.075 Base-Backbone interact. energy: -0.189 local terms energy: -119.678094 where: bonds (distance) C4'-P energy: -35.704 bonds (distance) P-C4' energy: -38.117 flat angles C4'-P-C4' energy: -25.293 flat angles P-C4'-P energy: -21.270 tors. eta vs tors. theta energy: 0.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -189.682296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.682296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.682296 (E_RNA) where: Base-Base interactions energy: -63.765 where: short stacking energy: -63.717 Base-Backbone interact. energy: -0.273 local terms energy: -125.644880 where: bonds (distance) C4'-P energy: -38.234 bonds (distance) P-C4' energy: -42.791 flat angles C4'-P-C4' energy: -27.185 flat angles P-C4'-P energy: -12.746 tors. eta vs tors. theta energy: -4.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -742.061366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.061366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.061366 (E_RNA) where: Base-Base interactions energy: -509.599 where: short stacking energy: -219.414 Base-Backbone interact. energy: -0.974 local terms energy: -231.488827 where: bonds (distance) C4'-P energy: -42.990 bonds (distance) P-C4' energy: -41.916 flat angles C4'-P-C4' energy: -47.310 flat angles P-C4'-P energy: -31.212 tors. eta vs tors. theta energy: -68.061 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: 2, replica: 6 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -695.205307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.205307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.205307 (E_RNA) where: Base-Base interactions energy: -472.863 where: short stacking energy: -204.059 Base-Backbone interact. energy: -0.162 local terms energy: -222.180253 where: bonds (distance) C4'-P energy: -37.283 bonds (distance) P-C4' energy: -38.636 flat angles C4'-P-C4' energy: -48.221 flat angles P-C4'-P energy: -32.076 tors. eta vs tors. theta energy: -65.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -671.316901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.316901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.316901 (E_RNA) where: Base-Base interactions energy: -443.858 where: short stacking energy: -195.874 Base-Backbone interact. energy: -0.637 local terms energy: -226.821521 where: bonds (distance) C4'-P energy: -40.764 bonds (distance) P-C4' energy: -44.902 flat angles C4'-P-C4' energy: -49.502 flat angles P-C4'-P energy: -35.114 tors. eta vs tors. theta energy: -56.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -650.567991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.567991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.567991 (E_RNA) where: Base-Base interactions energy: -441.254 where: short stacking energy: -193.196 Base-Backbone interact. energy: -1.073 local terms energy: -208.240947 where: bonds (distance) C4'-P energy: -35.317 bonds (distance) P-C4' energy: -42.862 flat angles C4'-P-C4' energy: -38.023 flat angles P-C4'-P energy: -33.057 tors. eta vs tors. theta energy: -58.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -625.550219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.550219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.550219 (E_RNA) where: Base-Base interactions energy: -428.994 where: short stacking energy: -180.623 Base-Backbone interact. energy: -1.671 local terms energy: -194.885383 where: bonds (distance) C4'-P energy: -25.984 bonds (distance) P-C4' energy: -39.198 flat angles C4'-P-C4' energy: -40.028 flat angles P-C4'-P energy: -32.058 tors. eta vs tors. theta energy: -57.619 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: 6, replica: 4 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -503.070955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.070955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.070955 (E_RNA) where: Base-Base interactions energy: -326.893 where: short stacking energy: -142.132 Base-Backbone interact. energy: -0.165 local terms energy: -176.012765 where: bonds (distance) C4'-P energy: -32.458 bonds (distance) P-C4' energy: -42.815 flat angles C4'-P-C4' energy: -41.876 flat angles P-C4'-P energy: -24.374 tors. eta vs tors. theta energy: -34.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -383.993929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.993929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.993929 (E_RNA) where: Base-Base interactions energy: -221.869 where: short stacking energy: -102.369 Base-Backbone interact. energy: -1.429 local terms energy: -160.695780 where: bonds (distance) C4'-P energy: -46.343 bonds (distance) P-C4' energy: -37.240 flat angles C4'-P-C4' energy: -34.902 flat angles P-C4'-P energy: -20.353 tors. eta vs tors. theta energy: -21.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -256.319028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.319028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.319028 (E_RNA) where: Base-Base interactions energy: -131.361 where: short stacking energy: -86.368 Base-Backbone interact. energy: 0.341 local terms energy: -125.299388 where: bonds (distance) C4'-P energy: -32.550 bonds (distance) P-C4' energy: -30.884 flat angles C4'-P-C4' energy: -35.198 flat angles P-C4'-P energy: -20.117 tors. eta vs tors. theta energy: -6.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -188.452089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.452089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.452089 (E_RNA) where: Base-Base interactions energy: -55.110 where: short stacking energy: -50.610 Base-Backbone interact. energy: -0.484 local terms energy: -132.857635 where: bonds (distance) C4'-P energy: -33.578 bonds (distance) P-C4' energy: -41.626 flat angles C4'-P-C4' energy: -33.118 flat angles P-C4'-P energy: -21.412 tors. eta vs tors. theta energy: -3.123 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: 2 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -179.320978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.320978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.320978 (E_RNA) where: Base-Base interactions energy: -65.919 where: short stacking energy: -54.579 Base-Backbone interact. energy: -0.229 local terms energy: -113.173259 where: bonds (distance) C4'-P energy: -21.790 bonds (distance) P-C4' energy: -33.514 flat angles C4'-P-C4' energy: -31.375 flat angles P-C4'-P energy: -25.496 tors. eta vs tors. theta energy: -0.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -743.270270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.270270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.270270 (E_RNA) where: Base-Base interactions energy: -512.096 where: short stacking energy: -220.189 Base-Backbone interact. energy: -1.708 local terms energy: -229.465637 where: bonds (distance) C4'-P energy: -35.129 bonds (distance) P-C4' energy: -43.766 flat angles C4'-P-C4' energy: -47.362 flat angles P-C4'-P energy: -34.397 tors. eta vs tors. theta energy: -68.813 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: 6 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -699.019805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.019805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.019805 (E_RNA) where: Base-Base interactions energy: -479.668 where: short stacking energy: -204.249 Base-Backbone interact. energy: -0.042 local terms energy: -219.309499 where: bonds (distance) C4'-P energy: -36.588 bonds (distance) P-C4' energy: -44.908 flat angles C4'-P-C4' energy: -45.638 flat angles P-C4'-P energy: -26.342 tors. eta vs tors. theta energy: -65.835 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: 1 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -707.264473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.264473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.264473 (E_RNA) where: Base-Base interactions energy: -481.527 where: short stacking energy: -216.370 Base-Backbone interact. energy: -0.281 local terms energy: -225.456501 where: bonds (distance) C4'-P energy: -39.891 bonds (distance) P-C4' energy: -37.568 flat angles C4'-P-C4' energy: -43.299 flat angles P-C4'-P energy: -34.297 tors. eta vs tors. theta energy: -70.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -642.185937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.185937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.185937 (E_RNA) where: Base-Base interactions energy: -433.229 where: short stacking energy: -190.197 Base-Backbone interact. energy: -0.423 local terms energy: -208.534587 where: bonds (distance) C4'-P energy: -42.305 bonds (distance) P-C4' energy: -29.930 flat angles C4'-P-C4' energy: -47.072 flat angles P-C4'-P energy: -29.582 tors. eta vs tors. theta energy: -59.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -628.708016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.708016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.708016 (E_RNA) where: Base-Base interactions energy: -427.764 where: short stacking energy: -182.019 Base-Backbone interact. energy: 4.300 local terms energy: -205.244269 where: bonds (distance) C4'-P energy: -35.222 bonds (distance) P-C4' energy: -42.749 flat angles C4'-P-C4' energy: -38.693 flat angles P-C4'-P energy: -32.439 tors. eta vs tors. theta energy: -56.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -525.922527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.922527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.922527 (E_RNA) where: Base-Base interactions energy: -342.860 where: short stacking energy: -158.407 Base-Backbone interact. energy: -0.354 local terms energy: -182.708678 where: bonds (distance) C4'-P energy: -40.888 bonds (distance) P-C4' energy: -30.062 flat angles C4'-P-C4' energy: -44.338 flat angles P-C4'-P energy: -25.108 tors. eta vs tors. theta energy: -42.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -431.544881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.544881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.544881 (E_RNA) where: Base-Base interactions energy: -269.399 where: short stacking energy: -119.756 Base-Backbone interact. energy: -1.007 local terms energy: -161.138950 where: bonds (distance) C4'-P energy: -35.485 bonds (distance) P-C4' energy: -33.734 flat angles C4'-P-C4' energy: -44.465 flat angles P-C4'-P energy: -19.254 tors. eta vs tors. theta energy: -28.201 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: 10 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -266.442784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.442784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.442784 (E_RNA) where: Base-Base interactions energy: -142.234 where: short stacking energy: -88.991 Base-Backbone interact. energy: -0.257 local terms energy: -123.951895 where: bonds (distance) C4'-P energy: -33.219 bonds (distance) P-C4' energy: -30.559 flat angles C4'-P-C4' energy: -22.850 flat angles P-C4'-P energy: -26.233 tors. eta vs tors. theta energy: -11.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -180.291982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.291982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.291982 (E_RNA) where: Base-Base interactions energy: -60.349 where: short stacking energy: -57.656 Base-Backbone interact. energy: -0.769 local terms energy: -119.173307 where: bonds (distance) C4'-P energy: -23.628 bonds (distance) P-C4' energy: -34.173 flat angles C4'-P-C4' energy: -29.089 flat angles P-C4'-P energy: -29.824 tors. eta vs tors. theta energy: -2.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -179.507545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.507545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.507545 (E_RNA) where: Base-Base interactions energy: -62.672 where: short stacking energy: -56.667 Base-Backbone interact. energy: -0.070 local terms energy: -116.765874 where: bonds (distance) C4'-P energy: -31.826 bonds (distance) P-C4' energy: -31.407 flat angles C4'-P-C4' energy: -28.741 flat angles P-C4'-P energy: -25.955 tors. eta vs tors. theta energy: 1.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -735.363455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.363455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.363455 (E_RNA) where: Base-Base interactions energy: -519.817 where: short stacking energy: -215.282 Base-Backbone interact. energy: -1.693 local terms energy: -213.853072 where: bonds (distance) C4'-P energy: -39.535 bonds (distance) P-C4' energy: -49.597 flat angles C4'-P-C4' energy: -47.812 flat angles P-C4'-P energy: -15.083 tors. eta vs tors. theta energy: -61.827 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: 1 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -665.493991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.493991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.493991 (E_RNA) where: Base-Base interactions energy: -447.183 where: short stacking energy: -189.463 Base-Backbone interact. energy: -0.357 local terms energy: -217.954144 where: bonds (distance) C4'-P energy: -39.372 bonds (distance) P-C4' energy: -44.605 flat angles C4'-P-C4' energy: -44.087 flat angles P-C4'-P energy: -33.074 tors. eta vs tors. theta energy: -56.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -683.530274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.530274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.530274 (E_RNA) where: Base-Base interactions energy: -462.908 where: short stacking energy: -199.559 Base-Backbone interact. energy: 0.709 local terms energy: -221.331481 where: bonds (distance) C4'-P energy: -42.080 bonds (distance) P-C4' energy: -40.340 flat angles C4'-P-C4' energy: -51.276 flat angles P-C4'-P energy: -31.990 tors. eta vs tors. theta energy: -55.645 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: 3 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -643.507220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.507220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.507220 (E_RNA) where: Base-Base interactions energy: -449.924 where: short stacking energy: -196.136 Base-Backbone interact. energy: 1.706 local terms energy: -195.289787 where: bonds (distance) C4'-P energy: -32.799 bonds (distance) P-C4' energy: -41.189 flat angles C4'-P-C4' energy: -46.555 flat angles P-C4'-P energy: -20.319 tors. eta vs tors. theta energy: -54.428 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: 5, replica: 9 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -631.584796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.584796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.584796 (E_RNA) where: Base-Base interactions energy: -417.484 where: short stacking energy: -184.029 Base-Backbone interact. energy: -1.686 local terms energy: -212.415046 where: bonds (distance) C4'-P energy: -45.876 bonds (distance) P-C4' energy: -42.816 flat angles C4'-P-C4' energy: -45.790 flat angles P-C4'-P energy: -21.066 tors. eta vs tors. theta energy: -56.867 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: 6, replica: 4 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -490.621799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.621799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.621799 (E_RNA) where: Base-Base interactions energy: -308.510 where: short stacking energy: -150.621 Base-Backbone interact. energy: 0.521 local terms energy: -182.632762 where: bonds (distance) C4'-P energy: -31.982 bonds (distance) P-C4' energy: -33.890 flat angles C4'-P-C4' energy: -38.328 flat angles P-C4'-P energy: -30.471 tors. eta vs tors. theta energy: -47.961 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: 8 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -417.180954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.180954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.180954 (E_RNA) where: Base-Base interactions energy: -250.279 where: short stacking energy: -110.145 Base-Backbone interact. energy: -1.591 local terms energy: -165.310982 where: bonds (distance) C4'-P energy: -40.603 bonds (distance) P-C4' energy: -32.531 flat angles C4'-P-C4' energy: -38.577 flat angles P-C4'-P energy: -21.896 tors. eta vs tors. theta energy: -31.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -238.876306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.876306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.876306 (E_RNA) where: Base-Base interactions energy: -113.059 where: short stacking energy: -67.498 Base-Backbone interact. energy: 0.106 local terms energy: -125.923682 where: bonds (distance) C4'-P energy: -36.153 bonds (distance) P-C4' energy: -41.138 flat angles C4'-P-C4' energy: -30.065 flat angles P-C4'-P energy: -14.894 tors. eta vs tors. theta energy: -3.674 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: 2 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -198.059194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.059194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.059194 (E_RNA) where: Base-Base interactions energy: -75.596 where: short stacking energy: -60.340 Base-Backbone interact. energy: -0.246 local terms energy: -122.217010 where: bonds (distance) C4'-P energy: -30.788 bonds (distance) P-C4' energy: -27.693 flat angles C4'-P-C4' energy: -30.469 flat angles P-C4'-P energy: -23.524 tors. eta vs tors. theta energy: -9.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -176.000716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.000716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.000716 (E_RNA) where: Base-Base interactions energy: -66.631 where: short stacking energy: -61.398 Base-Backbone interact. energy: -0.297 local terms energy: -109.073325 where: bonds (distance) C4'-P energy: -26.580 bonds (distance) P-C4' energy: -34.033 flat angles C4'-P-C4' energy: -27.099 flat angles P-C4'-P energy: -22.246 tors. eta vs tors. theta energy: 0.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -739.738302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.738302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.738302 (E_RNA) where: Base-Base interactions energy: -515.691 where: short stacking energy: -215.044 Base-Backbone interact. energy: -0.125 local terms energy: -223.922036 where: bonds (distance) C4'-P energy: -39.859 bonds (distance) P-C4' energy: -46.574 flat angles C4'-P-C4' energy: -47.876 flat angles P-C4'-P energy: -29.144 tors. eta vs tors. theta energy: -60.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -674.117912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.117912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.117912 (E_RNA) where: Base-Base interactions energy: -443.814 where: short stacking energy: -196.603 Base-Backbone interact. energy: -0.184 local terms energy: -230.119421 where: bonds (distance) C4'-P energy: -43.748 bonds (distance) P-C4' energy: -46.156 flat angles C4'-P-C4' energy: -47.002 flat angles P-C4'-P energy: -34.096 tors. eta vs tors. theta energy: -59.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -678.832798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.832798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.832798 (E_RNA) where: Base-Base interactions energy: -458.079 where: short stacking energy: -202.753 Base-Backbone interact. energy: 0.066 local terms energy: -220.819785 where: bonds (distance) C4'-P energy: -31.250 bonds (distance) P-C4' energy: -36.796 flat angles C4'-P-C4' energy: -46.975 flat angles P-C4'-P energy: -38.090 tors. eta vs tors. theta energy: -67.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -649.614933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.614933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.614933 (E_RNA) where: Base-Base interactions energy: -434.378 where: short stacking energy: -183.602 Base-Backbone interact. energy: -0.337 local terms energy: -214.899368 where: bonds (distance) C4'-P energy: -48.005 bonds (distance) P-C4' energy: -37.518 flat angles C4'-P-C4' energy: -46.363 flat angles P-C4'-P energy: -28.588 tors. eta vs tors. theta energy: -54.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -603.465528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.465528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.465528 (E_RNA) where: Base-Base interactions energy: -411.433 where: short stacking energy: -175.501 Base-Backbone interact. energy: -0.600 local terms energy: -191.433056 where: bonds (distance) C4'-P energy: -34.318 bonds (distance) P-C4' energy: -34.046 flat angles C4'-P-C4' energy: -45.004 flat angles P-C4'-P energy: -25.533 tors. eta vs tors. theta energy: -52.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -521.469770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.469770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.469770 (E_RNA) where: Base-Base interactions energy: -336.149 where: short stacking energy: -171.240 Base-Backbone interact. energy: -0.918 local terms energy: -184.402862 where: bonds (distance) C4'-P energy: -32.298 bonds (distance) P-C4' energy: -33.238 flat angles C4'-P-C4' energy: -39.457 flat angles P-C4'-P energy: -27.532 tors. eta vs tors. theta energy: -51.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -428.435841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.435841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.435841 (E_RNA) where: Base-Base interactions energy: -264.754 where: short stacking energy: -117.926 Base-Backbone interact. energy: -0.664 local terms energy: -163.018473 where: bonds (distance) C4'-P energy: -35.923 bonds (distance) P-C4' energy: -37.600 flat angles C4'-P-C4' energy: -41.116 flat angles P-C4'-P energy: -26.703 tors. eta vs tors. theta energy: -21.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -270.310792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.310792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.310792 (E_RNA) where: Base-Base interactions energy: -153.698 where: short stacking energy: -87.900 Base-Backbone interact. energy: -1.645 local terms energy: -114.967323 where: bonds (distance) C4'-P energy: -39.021 bonds (distance) P-C4' energy: -39.921 flat angles C4'-P-C4' energy: -16.194 flat angles P-C4'-P energy: -11.135 tors. eta vs tors. theta energy: -8.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -197.497642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.497642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.497642 (E_RNA) where: Base-Base interactions energy: -72.716 where: short stacking energy: -57.334 Base-Backbone interact. energy: -0.074 local terms energy: -124.707829 where: bonds (distance) C4'-P energy: -27.722 bonds (distance) P-C4' energy: -31.883 flat angles C4'-P-C4' energy: -30.198 flat angles P-C4'-P energy: -22.960 tors. eta vs tors. theta energy: -11.946 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: 10, replica: 2 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -173.937214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.937214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.937214 (E_RNA) where: Base-Base interactions energy: -69.537 where: short stacking energy: -51.493 Base-Backbone interact. energy: -0.072 local terms energy: -104.327908 where: bonds (distance) C4'-P energy: -27.106 bonds (distance) P-C4' energy: -28.410 flat angles C4'-P-C4' energy: -39.517 flat angles P-C4'-P energy: -10.486 tors. eta vs tors. theta energy: 1.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -735.891482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.891482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.891482 (E_RNA) where: Base-Base interactions energy: -505.377 where: short stacking energy: -208.375 Base-Backbone interact. energy: -1.171 local terms energy: -229.343713 where: bonds (distance) C4'-P energy: -43.753 bonds (distance) P-C4' energy: -42.083 flat angles C4'-P-C4' energy: -45.500 flat angles P-C4'-P energy: -31.341 tors. eta vs tors. theta energy: -66.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -707.248366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.248366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.248366 (E_RNA) where: Base-Base interactions energy: -493.378 where: short stacking energy: -219.040 Base-Backbone interact. energy: -0.455 local terms energy: -213.415329 where: bonds (distance) C4'-P energy: -35.813 bonds (distance) P-C4' energy: -30.775 flat angles C4'-P-C4' energy: -44.850 flat angles P-C4'-P energy: -33.895 tors. eta vs tors. theta energy: -68.082 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: 1 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -681.385887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.385887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.385887 (E_RNA) where: Base-Base interactions energy: -460.579 where: short stacking energy: -193.196 Base-Backbone interact. energy: -1.033 local terms energy: -219.774234 where: bonds (distance) C4'-P energy: -39.994 bonds (distance) P-C4' energy: -43.672 flat angles C4'-P-C4' energy: -41.529 flat angles P-C4'-P energy: -31.322 tors. eta vs tors. theta energy: -63.256 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: 3 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -630.113159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.113159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.113159 (E_RNA) where: Base-Base interactions energy: -435.750 where: short stacking energy: -187.947 Base-Backbone interact. energy: -0.897 local terms energy: -193.466698 where: bonds (distance) C4'-P energy: -33.118 bonds (distance) P-C4' energy: -36.986 flat angles C4'-P-C4' energy: -40.385 flat angles P-C4'-P energy: -31.982 tors. eta vs tors. theta energy: -50.995 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: 9 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -616.229476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.229476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.229476 (E_RNA) where: Base-Base interactions energy: -427.326 where: short stacking energy: -161.875 Base-Backbone interact. energy: -0.030 local terms energy: -188.873308 where: bonds (distance) C4'-P energy: -37.509 bonds (distance) P-C4' energy: -41.410 flat angles C4'-P-C4' energy: -37.260 flat angles P-C4'-P energy: -22.679 tors. eta vs tors. theta energy: -50.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -488.509584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.509584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.509584 (E_RNA) where: Base-Base interactions energy: -309.675 where: short stacking energy: -146.549 Base-Backbone interact. energy: -0.157 local terms energy: -178.678068 where: bonds (distance) C4'-P energy: -36.553 bonds (distance) P-C4' energy: -32.364 flat angles C4'-P-C4' energy: -36.879 flat angles P-C4'-P energy: -23.796 tors. eta vs tors. theta energy: -49.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -409.179261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.179261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.179261 (E_RNA) where: Base-Base interactions energy: -255.489 where: short stacking energy: -118.116 Base-Backbone interact. energy: -0.576 local terms energy: -153.114359 where: bonds (distance) C4'-P energy: -35.503 bonds (distance) P-C4' energy: -37.599 flat angles C4'-P-C4' energy: -39.443 flat angles P-C4'-P energy: -14.003 tors. eta vs tors. theta energy: -26.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -299.805880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.805880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.805880 (E_RNA) where: Base-Base interactions energy: -168.885 where: short stacking energy: -93.534 Base-Backbone interact. energy: -0.395 local terms energy: -130.525787 where: bonds (distance) C4'-P energy: -24.864 bonds (distance) P-C4' energy: -35.164 flat angles C4'-P-C4' energy: -31.740 flat angles P-C4'-P energy: -24.884 tors. eta vs tors. theta energy: -13.874 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: 9, replica: 7 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -196.746959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.746959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.746959 (E_RNA) where: Base-Base interactions energy: -70.180 where: short stacking energy: -63.826 Base-Backbone interact. energy: -2.004 local terms energy: -124.562819 where: bonds (distance) C4'-P energy: -23.951 bonds (distance) P-C4' energy: -40.054 flat angles C4'-P-C4' energy: -32.614 flat angles P-C4'-P energy: -23.934 tors. eta vs tors. theta energy: -4.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -164.123051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.123051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.123051 (E_RNA) where: Base-Base interactions energy: -57.218 where: short stacking energy: -43.706 Base-Backbone interact. energy: -0.391 local terms energy: -106.514048 where: bonds (distance) C4'-P energy: -26.685 bonds (distance) P-C4' energy: -35.661 flat angles C4'-P-C4' energy: -28.858 flat angles P-C4'-P energy: -16.626 tors. eta vs tors. theta energy: 1.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -751.821135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.821135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.821135 (E_RNA) where: Base-Base interactions energy: -508.432 where: short stacking energy: -213.093 Base-Backbone interact. energy: -1.851 local terms energy: -241.537975 where: bonds (distance) C4'-P energy: -44.590 bonds (distance) P-C4' energy: -46.172 flat angles C4'-P-C4' energy: -48.798 flat angles P-C4'-P energy: -32.016 tors. eta vs tors. theta energy: -69.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -693.155892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.155892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.155892 (E_RNA) where: Base-Base interactions energy: -484.006 where: short stacking energy: -197.966 Base-Backbone interact. energy: -0.264 local terms energy: -208.885785 where: bonds (distance) C4'-P energy: -30.421 bonds (distance) P-C4' energy: -45.239 flat angles C4'-P-C4' energy: -45.412 flat angles P-C4'-P energy: -26.324 tors. eta vs tors. theta energy: -61.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -679.033776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.033776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.033776 (E_RNA) where: Base-Base interactions energy: -463.095 where: short stacking energy: -192.387 Base-Backbone interact. energy: -0.200 local terms energy: -215.738616 where: bonds (distance) C4'-P energy: -42.081 bonds (distance) P-C4' energy: -37.684 flat angles C4'-P-C4' energy: -47.087 flat angles P-C4'-P energy: -33.498 tors. eta vs tors. theta energy: -55.389 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: 3 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -650.251141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.251141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.251141 (E_RNA) where: Base-Base interactions energy: -452.489 where: short stacking energy: -184.406 Base-Backbone interact. energy: -0.385 local terms energy: -197.376936 where: bonds (distance) C4'-P energy: -44.368 bonds (distance) P-C4' energy: -32.577 flat angles C4'-P-C4' energy: -39.420 flat angles P-C4'-P energy: -26.929 tors. eta vs tors. theta energy: -54.084 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: 9 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -622.604284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.604284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.604284 (E_RNA) where: Base-Base interactions energy: -413.651 where: short stacking energy: -183.035 Base-Backbone interact. energy: 0.066 local terms energy: -209.019427 where: bonds (distance) C4'-P energy: -38.924 bonds (distance) P-C4' energy: -34.189 flat angles C4'-P-C4' energy: -49.077 flat angles P-C4'-P energy: -33.844 tors. eta vs tors. theta energy: -52.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -476.887877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.887877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.887877 (E_RNA) where: Base-Base interactions energy: -305.269 where: short stacking energy: -161.991 Base-Backbone interact. energy: -0.440 local terms energy: -171.178335 where: bonds (distance) C4'-P energy: -38.293 bonds (distance) P-C4' energy: -35.024 flat angles C4'-P-C4' energy: -38.972 flat angles P-C4'-P energy: -17.252 tors. eta vs tors. theta energy: -41.637 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: 296 Temperature: 1.200000 Total energy: -408.773809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.773809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.773809 (E_RNA) where: Base-Base interactions energy: -253.326 where: short stacking energy: -124.552 Base-Backbone interact. energy: -0.351 local terms energy: -155.097336 where: bonds (distance) C4'-P energy: -33.473 bonds (distance) P-C4' energy: -30.186 flat angles C4'-P-C4' energy: -32.108 flat angles P-C4'-P energy: -28.275 tors. eta vs tors. theta energy: -31.056 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: 296 Temperature: 1.250000 Total energy: -271.713566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.713566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.713566 (E_RNA) where: Base-Base interactions energy: -152.381 where: short stacking energy: -78.093 Base-Backbone interact. energy: -0.513 local terms energy: -118.819385 where: bonds (distance) C4'-P energy: -35.397 bonds (distance) P-C4' energy: -33.678 flat angles C4'-P-C4' energy: -24.436 flat angles P-C4'-P energy: -24.639 tors. eta vs tors. theta energy: -0.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -206.794157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.794157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.794157 (E_RNA) where: Base-Base interactions energy: -74.949 where: short stacking energy: -63.650 Base-Backbone interact. energy: 0.310 local terms energy: -132.154462 where: bonds (distance) C4'-P energy: -31.627 bonds (distance) P-C4' energy: -40.395 flat angles C4'-P-C4' energy: -36.065 flat angles P-C4'-P energy: -25.689 tors. eta vs tors. theta energy: 1.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -176.763361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.763361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.763361 (E_RNA) where: Base-Base interactions energy: -71.097 where: short stacking energy: -43.684 Base-Backbone interact. energy: 0.545 local terms energy: -106.210871 where: bonds (distance) C4'-P energy: -35.985 bonds (distance) P-C4' energy: -34.954 flat angles C4'-P-C4' energy: -24.564 flat angles P-C4'-P energy: -15.766 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: 297 Temperature: 0.900000 Total energy: -740.419308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.419308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.419308 (E_RNA) where: Base-Base interactions energy: -503.150 where: short stacking energy: -203.474 Base-Backbone interact. energy: -1.769 local terms energy: -235.499651 where: bonds (distance) C4'-P energy: -46.068 bonds (distance) P-C4' energy: -43.109 flat angles C4'-P-C4' energy: -47.237 flat angles P-C4'-P energy: -33.869 tors. eta vs tors. theta energy: -65.216 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: 6 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -688.894240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.894240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.894240 (E_RNA) where: Base-Base interactions energy: -466.591 where: short stacking energy: -204.585 Base-Backbone interact. energy: -0.115 local terms energy: -222.187425 where: bonds (distance) C4'-P energy: -44.278 bonds (distance) P-C4' energy: -34.032 flat angles C4'-P-C4' energy: -48.384 flat angles P-C4'-P energy: -30.408 tors. eta vs tors. theta energy: -65.085 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: 1 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -669.124758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.124758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.124758 (E_RNA) where: Base-Base interactions energy: -447.332 where: short stacking energy: -187.641 Base-Backbone interact. energy: -0.598 local terms energy: -221.194361 where: bonds (distance) C4'-P energy: -43.265 bonds (distance) P-C4' energy: -42.602 flat angles C4'-P-C4' energy: -41.682 flat angles P-C4'-P energy: -34.425 tors. eta vs tors. theta energy: -59.221 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: 9 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -665.492371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.492371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.492371 (E_RNA) where: Base-Base interactions energy: -459.312 where: short stacking energy: -206.049 Base-Backbone interact. energy: 0.455 local terms energy: -206.635625 where: bonds (distance) C4'-P energy: -31.304 bonds (distance) P-C4' energy: -45.205 flat angles C4'-P-C4' energy: -39.411 flat angles P-C4'-P energy: -28.535 tors. eta vs tors. theta energy: -62.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -595.874026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.874026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.874026 (E_RNA) where: Base-Base interactions energy: -405.393 where: short stacking energy: -166.856 Base-Backbone interact. energy: 1.119 local terms energy: -191.600575 where: bonds (distance) C4'-P energy: -42.607 bonds (distance) P-C4' energy: -37.449 flat angles C4'-P-C4' energy: -38.055 flat angles P-C4'-P energy: -21.400 tors. eta vs tors. theta energy: -52.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -521.014510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.014510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.014510 (E_RNA) where: Base-Base interactions energy: -339.534 where: short stacking energy: -139.347 Base-Backbone interact. energy: 0.830 local terms energy: -182.310461 where: bonds (distance) C4'-P energy: -32.415 bonds (distance) P-C4' energy: -36.695 flat angles C4'-P-C4' energy: -41.370 flat angles P-C4'-P energy: -27.607 tors. eta vs tors. theta energy: -44.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -405.841433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.841433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.841433 (E_RNA) where: Base-Base interactions energy: -248.611 where: short stacking energy: -122.480 Base-Backbone interact. energy: 0.976 local terms energy: -158.207314 where: bonds (distance) C4'-P energy: -42.147 bonds (distance) P-C4' energy: -27.012 flat angles C4'-P-C4' energy: -35.693 flat angles P-C4'-P energy: -21.783 tors. eta vs tors. theta energy: -31.571 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: 10 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -298.509001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.509001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.509001 (E_RNA) where: Base-Base interactions energy: -177.630 where: short stacking energy: -99.599 Base-Backbone interact. energy: -0.658 local terms energy: -120.221621 where: bonds (distance) C4'-P energy: -31.256 bonds (distance) P-C4' energy: -34.381 flat angles C4'-P-C4' energy: -26.935 flat angles P-C4'-P energy: -8.503 tors. eta vs tors. theta energy: -19.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -205.350208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.350208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.350208 (E_RNA) where: Base-Base interactions energy: -80.684 where: short stacking energy: -65.835 Base-Backbone interact. energy: -0.479 local terms energy: -124.187932 where: bonds (distance) C4'-P energy: -28.525 bonds (distance) P-C4' energy: -35.636 flat angles C4'-P-C4' energy: -34.316 flat angles P-C4'-P energy: -15.020 tors. eta vs tors. theta energy: -10.690 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: 7 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -184.283960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.283960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.283960 (E_RNA) where: Base-Base interactions energy: -63.644 where: short stacking energy: -45.510 Base-Backbone interact. energy: -2.031 local terms energy: -118.608792 where: bonds (distance) C4'-P energy: -34.304 bonds (distance) P-C4' energy: -30.117 flat angles C4'-P-C4' energy: -35.771 flat angles P-C4'-P energy: -20.634 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: 298 Temperature: 0.900000 Total energy: -748.228849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.228849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.228849 (E_RNA) where: Base-Base interactions energy: -523.420 where: short stacking energy: -219.438 Base-Backbone interact. energy: -1.309 local terms energy: -223.499468 where: bonds (distance) C4'-P energy: -44.602 bonds (distance) P-C4' energy: -29.362 flat angles C4'-P-C4' energy: -49.727 flat angles P-C4'-P energy: -33.094 tors. eta vs tors. theta energy: -66.714 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: 6 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -678.040204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.040204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.040204 (E_RNA) where: Base-Base interactions energy: -471.407 where: short stacking energy: -190.902 Base-Backbone interact. energy: -0.098 local terms energy: -206.535449 where: bonds (distance) C4'-P energy: -37.639 bonds (distance) P-C4' energy: -41.096 flat angles C4'-P-C4' energy: -42.093 flat angles P-C4'-P energy: -27.404 tors. eta vs tors. theta energy: -58.304 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: 3, replica: 1 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -674.806552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.806552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.806552 (E_RNA) where: Base-Base interactions energy: -459.674 where: short stacking energy: -196.213 Base-Backbone interact. energy: -1.171 local terms energy: -213.961693 where: bonds (distance) C4'-P energy: -38.354 bonds (distance) P-C4' energy: -37.917 flat angles C4'-P-C4' energy: -43.296 flat angles P-C4'-P energy: -34.006 tors. eta vs tors. theta energy: -60.389 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: 9 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -680.854027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.854027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.854027 (E_RNA) where: Base-Base interactions energy: -464.018 where: short stacking energy: -191.917 Base-Backbone interact. energy: -0.136 local terms energy: -216.699559 where: bonds (distance) C4'-P energy: -41.683 bonds (distance) P-C4' energy: -33.553 flat angles C4'-P-C4' energy: -45.742 flat angles P-C4'-P energy: -33.903 tors. eta vs tors. theta energy: -61.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -570.963061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.963061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.963061 (E_RNA) where: Base-Base interactions energy: -384.891 where: short stacking energy: -159.200 Base-Backbone interact. energy: 2.387 local terms energy: -188.459336 where: bonds (distance) C4'-P energy: -38.790 bonds (distance) P-C4' energy: -32.143 flat angles C4'-P-C4' energy: -43.479 flat angles P-C4'-P energy: -21.095 tors. eta vs tors. theta energy: -52.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -522.227048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.227048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.227048 (E_RNA) where: Base-Base interactions energy: -326.918 where: short stacking energy: -150.787 Base-Backbone interact. energy: -0.166 local terms energy: -195.143534 where: bonds (distance) C4'-P energy: -49.487 bonds (distance) P-C4' energy: -42.594 flat angles C4'-P-C4' energy: -40.813 flat angles P-C4'-P energy: -19.464 tors. eta vs tors. theta energy: -42.784 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: 298 Temperature: 1.200000 Total energy: -414.525843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.525843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.525843 (E_RNA) where: Base-Base interactions energy: -239.868 where: short stacking energy: -117.696 Base-Backbone interact. energy: -0.740 local terms energy: -173.917254 where: bonds (distance) C4'-P energy: -34.073 bonds (distance) P-C4' energy: -41.014 flat angles C4'-P-C4' energy: -40.749 flat angles P-C4'-P energy: -16.446 tors. eta vs tors. theta energy: -41.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -253.593219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.593219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.593219 (E_RNA) where: Base-Base interactions energy: -122.470 where: short stacking energy: -75.118 Base-Backbone interact. energy: -1.141 local terms energy: -129.982608 where: bonds (distance) C4'-P energy: -33.343 bonds (distance) P-C4' energy: -39.588 flat angles C4'-P-C4' energy: -32.189 flat angles P-C4'-P energy: -16.975 tors. eta vs tors. theta energy: -7.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -186.041276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.041276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.041276 (E_RNA) where: Base-Base interactions energy: -61.018 where: short stacking energy: -50.812 Base-Backbone interact. energy: -0.628 local terms energy: -124.394719 where: bonds (distance) C4'-P energy: -34.622 bonds (distance) P-C4' energy: -42.882 flat angles C4'-P-C4' energy: -30.533 flat angles P-C4'-P energy: -19.068 tors. eta vs tors. theta energy: 2.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -202.274364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.274364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.274364 (E_RNA) where: Base-Base interactions energy: -63.955 where: short stacking energy: -62.710 Base-Backbone interact. energy: 1.929 local terms energy: -140.248526 where: bonds (distance) C4'-P energy: -34.230 bonds (distance) P-C4' energy: -46.346 flat angles C4'-P-C4' energy: -32.836 flat angles P-C4'-P energy: -22.373 tors. eta vs tors. theta energy: -4.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -745.316842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.316842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.316842 (E_RNA) where: Base-Base interactions energy: -508.933 where: short stacking energy: -208.240 Base-Backbone interact. energy: -1.623 local terms energy: -234.761245 where: bonds (distance) C4'-P energy: -42.122 bonds (distance) P-C4' energy: -44.252 flat angles C4'-P-C4' energy: -49.081 flat angles P-C4'-P energy: -36.538 tors. eta vs tors. theta energy: -62.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -676.839421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.839421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.839421 (E_RNA) where: Base-Base interactions energy: -451.534 where: short stacking energy: -196.239 Base-Backbone interact. energy: -0.246 local terms energy: -225.059719 where: bonds (distance) C4'-P energy: -48.184 bonds (distance) P-C4' energy: -44.859 flat angles C4'-P-C4' energy: -41.149 flat angles P-C4'-P energy: -32.172 tors. eta vs tors. theta energy: -58.696 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: 3, replica: 6 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -658.139701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.139701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.139701 (E_RNA) where: Base-Base interactions energy: -444.410 where: short stacking energy: -190.036 Base-Backbone interact. energy: 0.578 local terms energy: -214.306993 where: bonds (distance) C4'-P energy: -40.898 bonds (distance) P-C4' energy: -46.049 flat angles C4'-P-C4' energy: -48.257 flat angles P-C4'-P energy: -21.443 tors. eta vs tors. theta energy: -57.660 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: 3 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -608.074909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.074909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.074909 (E_RNA) where: Base-Base interactions energy: -425.630 where: short stacking energy: -178.024 Base-Backbone interact. energy: -0.225 local terms energy: -182.219872 where: bonds (distance) C4'-P energy: -39.348 bonds (distance) P-C4' energy: -35.750 flat angles C4'-P-C4' energy: -38.824 flat angles P-C4'-P energy: -19.057 tors. eta vs tors. theta energy: -49.241 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: 9 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -643.103003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.103003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.103003 (E_RNA) where: Base-Base interactions energy: -454.963 where: short stacking energy: -185.096 Base-Backbone interact. energy: -0.552 local terms energy: -187.588330 where: bonds (distance) C4'-P energy: -37.291 bonds (distance) P-C4' energy: -27.779 flat angles C4'-P-C4' energy: -43.141 flat angles P-C4'-P energy: -26.061 tors. eta vs tors. theta energy: -53.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -449.306824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.306824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.306824 (E_RNA) where: Base-Base interactions energy: -277.858 where: short stacking energy: -121.213 Base-Backbone interact. energy: -0.528 local terms energy: -170.920904 where: bonds (distance) C4'-P energy: -33.154 bonds (distance) P-C4' energy: -44.852 flat angles C4'-P-C4' energy: -36.343 flat angles P-C4'-P energy: -27.311 tors. eta vs tors. theta energy: -29.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -413.389731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.389731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.389731 (E_RNA) where: Base-Base interactions energy: -250.189 where: short stacking energy: -118.145 Base-Backbone interact. energy: -1.013 local terms energy: -162.188032 where: bonds (distance) C4'-P energy: -34.808 bonds (distance) P-C4' energy: -41.031 flat angles C4'-P-C4' energy: -32.329 flat angles P-C4'-P energy: -20.979 tors. eta vs tors. theta energy: -33.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -252.139986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.139986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.139986 (E_RNA) where: Base-Base interactions energy: -115.883 where: short stacking energy: -70.464 Base-Backbone interact. energy: -0.173 local terms energy: -136.083936 where: bonds (distance) C4'-P energy: -39.696 bonds (distance) P-C4' energy: -31.482 flat angles C4'-P-C4' energy: -33.211 flat angles P-C4'-P energy: -26.714 tors. eta vs tors. theta energy: -4.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -200.308611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.308611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.308611 (E_RNA) where: Base-Base interactions energy: -72.295 where: short stacking energy: -58.677 Base-Backbone interact. energy: -0.492 local terms energy: -127.521434 where: bonds (distance) C4'-P energy: -43.282 bonds (distance) P-C4' energy: -38.039 flat angles C4'-P-C4' energy: -23.020 flat angles P-C4'-P energy: -21.102 tors. eta vs tors. theta energy: -2.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -233.559175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.559175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.559175 (E_RNA) where: Base-Base interactions energy: -124.440 where: short stacking energy: -68.726 Base-Backbone interact. energy: 0.757 local terms energy: -109.876338 where: bonds (distance) C4'-P energy: -40.064 bonds (distance) P-C4' energy: -29.910 flat angles C4'-P-C4' energy: -25.834 flat angles P-C4'-P energy: -13.672 tors. eta vs tors. theta energy: -0.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -740.866674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.866674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.866674 (E_RNA) where: Base-Base interactions energy: -501.367 where: short stacking energy: -217.367 Base-Backbone interact. energy: -0.994 local terms energy: -238.505568 where: bonds (distance) C4'-P energy: -40.768 bonds (distance) P-C4' energy: -40.371 flat angles C4'-P-C4' energy: -49.924 flat angles P-C4'-P energy: -35.829 tors. eta vs tors. theta energy: -71.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -690.687677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.687677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.687677 (E_RNA) where: Base-Base interactions energy: -474.538 where: short stacking energy: -209.149 Base-Backbone interact. energy: -0.224 local terms energy: -215.925797 where: bonds (distance) C4'-P energy: -36.762 bonds (distance) P-C4' energy: -40.661 flat angles C4'-P-C4' energy: -47.068 flat angles P-C4'-P energy: -27.450 tors. eta vs tors. theta energy: -63.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -680.615204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.615204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.615204 (E_RNA) where: Base-Base interactions energy: -462.606 where: short stacking energy: -200.213 Base-Backbone interact. energy: -0.220 local terms energy: -217.789199 where: bonds (distance) C4'-P energy: -39.163 bonds (distance) P-C4' energy: -44.568 flat angles C4'-P-C4' energy: -46.545 flat angles P-C4'-P energy: -23.110 tors. eta vs tors. theta energy: -64.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -619.073443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.073443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.073443 (E_RNA) where: Base-Base interactions energy: -416.953 where: short stacking energy: -169.185 Base-Backbone interact. energy: -0.463 local terms energy: -201.657489 where: bonds (distance) C4'-P energy: -36.710 bonds (distance) P-C4' energy: -37.717 flat angles C4'-P-C4' energy: -43.570 flat angles P-C4'-P energy: -35.210 tors. eta vs tors. theta energy: -48.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -667.109386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.109386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.109386 (E_RNA) where: Base-Base interactions energy: -455.086 where: short stacking energy: -202.353 Base-Backbone interact. energy: -0.038 local terms energy: -211.985500 where: bonds (distance) C4'-P energy: -33.477 bonds (distance) P-C4' energy: -45.886 flat angles C4'-P-C4' energy: -42.206 flat angles P-C4'-P energy: -24.300 tors. eta vs tors. theta energy: -66.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -452.711272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.711272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.711272 (E_RNA) where: Base-Base interactions energy: -281.958 where: short stacking energy: -145.858 Base-Backbone interact. energy: 0.204 local terms energy: -170.957949 where: bonds (distance) C4'-P energy: -28.467 bonds (distance) P-C4' energy: -39.866 flat angles C4'-P-C4' energy: -39.536 flat angles P-C4'-P energy: -32.647 tors. eta vs tors. theta energy: -30.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -410.639274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.639274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.639274 (E_RNA) where: Base-Base interactions energy: -246.649 where: short stacking energy: -121.897 Base-Backbone interact. energy: -0.078 local terms energy: -163.911593 where: bonds (distance) C4'-P energy: -36.307 bonds (distance) P-C4' energy: -37.630 flat angles C4'-P-C4' energy: -37.873 flat angles P-C4'-P energy: -21.512 tors. eta vs tors. theta energy: -30.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -282.238253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.238253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.238253 (E_RNA) where: Base-Base interactions energy: -134.158 where: short stacking energy: -85.633 Base-Backbone interact. energy: -0.289 local terms energy: -147.791600 where: bonds (distance) C4'-P energy: -42.981 bonds (distance) P-C4' energy: -36.672 flat angles C4'-P-C4' energy: -32.192 flat angles P-C4'-P energy: -17.072 tors. eta vs tors. theta energy: -18.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -257.814674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.814674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.814674 (E_RNA) where: Base-Base interactions energy: -132.533 where: short stacking energy: -73.491 Base-Backbone interact. energy: -0.256 local terms energy: -125.025736 where: bonds (distance) C4'-P energy: -38.736 bonds (distance) P-C4' energy: -35.532 flat angles C4'-P-C4' energy: -28.846 flat angles P-C4'-P energy: -22.710 tors. eta vs tors. theta energy: 0.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -184.455584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.455584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.455584 (E_RNA) where: Base-Base interactions energy: -57.356 where: short stacking energy: -51.311 Base-Backbone interact. energy: -0.649 local terms energy: -126.451070 where: bonds (distance) C4'-P energy: -41.249 bonds (distance) P-C4' energy: -33.878 flat angles C4'-P-C4' energy: -30.642 flat angles P-C4'-P energy: -19.016 tors. eta vs tors. theta energy: -1.665 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: 1, replica: 5 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -753.384928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.384928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.384928 (E_RNA) where: Base-Base interactions energy: -517.191 where: short stacking energy: -222.343 Base-Backbone interact. energy: -0.933 local terms energy: -235.261412 where: bonds (distance) C4'-P energy: -46.457 bonds (distance) P-C4' energy: -42.001 flat angles C4'-P-C4' energy: -48.756 flat angles P-C4'-P energy: -33.114 tors. eta vs tors. theta energy: -64.933 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: 301 Temperature: 0.950000 Total energy: -683.576419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.576419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.576419 (E_RNA) where: Base-Base interactions energy: -461.342 where: short stacking energy: -199.633 Base-Backbone interact. energy: -0.533 local terms energy: -221.702064 where: bonds (distance) C4'-P energy: -46.945 bonds (distance) P-C4' energy: -37.889 flat angles C4'-P-C4' energy: -45.584 flat angles P-C4'-P energy: -29.189 tors. eta vs tors. theta energy: -62.095 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: 1 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -663.896052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.896052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.896052 (E_RNA) where: Base-Base interactions energy: -450.854 where: short stacking energy: -198.522 Base-Backbone interact. energy: -0.868 local terms energy: -212.173933 where: bonds (distance) C4'-P energy: -42.534 bonds (distance) P-C4' energy: -43.374 flat angles C4'-P-C4' energy: -44.056 flat angles P-C4'-P energy: -28.557 tors. eta vs tors. theta energy: -53.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -660.815655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.815655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.815655 (E_RNA) where: Base-Base interactions energy: -455.894 where: short stacking energy: -189.444 Base-Backbone interact. energy: 0.650 local terms energy: -205.571728 where: bonds (distance) C4'-P energy: -39.904 bonds (distance) P-C4' energy: -39.568 flat angles C4'-P-C4' energy: -39.657 flat angles P-C4'-P energy: -30.139 tors. eta vs tors. theta energy: -56.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -604.666247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.666247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.666247 (E_RNA) where: Base-Base interactions energy: -411.943 where: short stacking energy: -174.999 Base-Backbone interact. energy: -0.447 local terms energy: -192.276620 where: bonds (distance) C4'-P energy: -41.869 bonds (distance) P-C4' energy: -32.194 flat angles C4'-P-C4' energy: -42.387 flat angles P-C4'-P energy: -29.767 tors. eta vs tors. theta energy: -46.060 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: 4 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -470.455798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.455798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.455798 (E_RNA) where: Base-Base interactions energy: -290.377 where: short stacking energy: -156.796 Base-Backbone interact. energy: -0.795 local terms energy: -179.284472 where: bonds (distance) C4'-P energy: -30.737 bonds (distance) P-C4' energy: -35.395 flat angles C4'-P-C4' energy: -46.823 flat angles P-C4'-P energy: -25.552 tors. eta vs tors. theta energy: -40.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -402.388780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.388780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.388780 (E_RNA) where: Base-Base interactions energy: -234.783 where: short stacking energy: -107.335 Base-Backbone interact. energy: -0.455 local terms energy: -167.150206 where: bonds (distance) C4'-P energy: -32.956 bonds (distance) P-C4' energy: -39.056 flat angles C4'-P-C4' energy: -41.553 flat angles P-C4'-P energy: -23.310 tors. eta vs tors. theta energy: -30.275 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: 2 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -315.001394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.001394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.001394 (E_RNA) where: Base-Base interactions energy: -175.967 where: short stacking energy: -81.008 Base-Backbone interact. energy: -0.192 local terms energy: -138.843216 where: bonds (distance) C4'-P energy: -35.122 bonds (distance) P-C4' energy: -38.464 flat angles C4'-P-C4' energy: -31.572 flat angles P-C4'-P energy: -22.564 tors. eta vs tors. theta energy: -11.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -263.906537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.906537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.906537 (E_RNA) where: Base-Base interactions energy: -130.407 where: short stacking energy: -85.373 Base-Backbone interact. energy: -1.243 local terms energy: -132.256781 where: bonds (distance) C4'-P energy: -35.378 bonds (distance) P-C4' energy: -39.805 flat angles C4'-P-C4' energy: -30.506 flat angles P-C4'-P energy: -20.950 tors. eta vs tors. theta energy: -5.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -175.629660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.629660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.629660 (E_RNA) where: Base-Base interactions energy: -60.852 where: short stacking energy: -55.801 Base-Backbone interact. energy: 0.871 local terms energy: -115.648110 where: bonds (distance) C4'-P energy: -32.843 bonds (distance) P-C4' energy: -36.845 flat angles C4'-P-C4' energy: -28.893 flat angles P-C4'-P energy: -15.356 tors. eta vs tors. theta energy: -1.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -737.131329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.131329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.131329 (E_RNA) where: Base-Base interactions energy: -503.474 where: short stacking energy: -211.972 Base-Backbone interact. energy: -1.470 local terms energy: -232.188118 where: bonds (distance) C4'-P energy: -44.722 bonds (distance) P-C4' energy: -39.429 flat angles C4'-P-C4' energy: -47.575 flat angles P-C4'-P energy: -32.534 tors. eta vs tors. theta energy: -67.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -707.214835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.214835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.214835 (E_RNA) where: Base-Base interactions energy: -486.838 where: short stacking energy: -204.964 Base-Backbone interact. energy: -0.469 local terms energy: -219.908324 where: bonds (distance) C4'-P energy: -40.726 bonds (distance) P-C4' energy: -43.059 flat angles C4'-P-C4' energy: -41.287 flat angles P-C4'-P energy: -29.489 tors. eta vs tors. theta energy: -65.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -686.407264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.407264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.407264 (E_RNA) where: Base-Base interactions energy: -469.634 where: short stacking energy: -203.589 Base-Backbone interact. energy: 0.002 local terms energy: -216.775705 where: bonds (distance) C4'-P energy: -34.913 bonds (distance) P-C4' energy: -42.043 flat angles C4'-P-C4' energy: -41.900 flat angles P-C4'-P energy: -33.349 tors. eta vs tors. theta energy: -64.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -659.985030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.985030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.985030 (E_RNA) where: Base-Base interactions energy: -459.594 where: short stacking energy: -191.662 Base-Backbone interact. energy: -0.362 local terms energy: -200.028367 where: bonds (distance) C4'-P energy: -32.348 bonds (distance) P-C4' energy: -33.063 flat angles C4'-P-C4' energy: -44.808 flat angles P-C4'-P energy: -31.007 tors. eta vs tors. theta energy: -58.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -595.187118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.187118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.187118 (E_RNA) where: Base-Base interactions energy: -402.946 where: short stacking energy: -157.944 Base-Backbone interact. energy: -0.538 local terms energy: -191.703664 where: bonds (distance) C4'-P energy: -33.374 bonds (distance) P-C4' energy: -44.430 flat angles C4'-P-C4' energy: -43.767 flat angles P-C4'-P energy: -25.078 tors. eta vs tors. theta energy: -45.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -457.817966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.817966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.817966 (E_RNA) where: Base-Base interactions energy: -270.558 where: short stacking energy: -141.498 Base-Backbone interact. energy: 2.151 local terms energy: -189.410617 where: bonds (distance) C4'-P energy: -40.218 bonds (distance) P-C4' energy: -46.964 flat angles C4'-P-C4' energy: -40.643 flat angles P-C4'-P energy: -26.909 tors. eta vs tors. theta energy: -34.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -410.656050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.656050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.656050 (E_RNA) where: Base-Base interactions energy: -259.886 where: short stacking energy: -119.422 Base-Backbone interact. energy: -0.182 local terms energy: -150.587841 where: bonds (distance) C4'-P energy: -28.569 bonds (distance) P-C4' energy: -34.371 flat angles C4'-P-C4' energy: -42.538 flat angles P-C4'-P energy: -18.293 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: 8, replica: 2 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -303.731609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.731609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.731609 (E_RNA) where: Base-Base interactions energy: -166.482 where: short stacking energy: -90.035 Base-Backbone interact. energy: 1.290 local terms energy: -138.539688 where: bonds (distance) C4'-P energy: -34.185 bonds (distance) P-C4' energy: -40.440 flat angles C4'-P-C4' energy: -29.094 flat angles P-C4'-P energy: -19.086 tors. eta vs tors. theta energy: -15.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -262.800378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.800378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.800378 (E_RNA) where: Base-Base interactions energy: -131.405 where: short stacking energy: -82.605 Base-Backbone interact. energy: -0.515 local terms energy: -130.880531 where: bonds (distance) C4'-P energy: -41.804 bonds (distance) P-C4' energy: -35.043 flat angles C4'-P-C4' energy: -28.777 flat angles P-C4'-P energy: -13.033 tors. eta vs tors. theta energy: -12.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -190.679693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.679693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.679693 (E_RNA) where: Base-Base interactions energy: -59.573 where: short stacking energy: -59.414 Base-Backbone interact. energy: -0.100 local terms energy: -131.007423 where: bonds (distance) C4'-P energy: -38.511 bonds (distance) P-C4' energy: -34.835 flat angles C4'-P-C4' energy: -36.143 flat angles P-C4'-P energy: -16.212 tors. eta vs tors. theta energy: -5.306 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: 5 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -732.901181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.901181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.901181 (E_RNA) where: Base-Base interactions energy: -510.492 where: short stacking energy: -215.460 Base-Backbone interact. energy: 0.486 local terms energy: -222.894968 where: bonds (distance) C4'-P energy: -34.594 bonds (distance) P-C4' energy: -35.803 flat angles C4'-P-C4' energy: -48.477 flat angles P-C4'-P energy: -35.075 tors. eta vs tors. theta energy: -68.947 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: 9 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -707.864818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.864818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.864818 (E_RNA) where: Base-Base interactions energy: -475.640 where: short stacking energy: -209.831 Base-Backbone interact. energy: -0.110 local terms energy: -232.114995 where: bonds (distance) C4'-P energy: -42.048 bonds (distance) P-C4' energy: -43.178 flat angles C4'-P-C4' energy: -45.823 flat angles P-C4'-P energy: -32.170 tors. eta vs tors. theta energy: -68.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -696.147271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.147271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.147271 (E_RNA) where: Base-Base interactions energy: -470.846 where: short stacking energy: -202.644 Base-Backbone interact. energy: -0.099 local terms energy: -225.202746 where: bonds (distance) C4'-P energy: -44.914 bonds (distance) P-C4' energy: -38.144 flat angles C4'-P-C4' energy: -47.086 flat angles P-C4'-P energy: -31.417 tors. eta vs tors. theta energy: -63.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -658.875722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.875722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.875722 (E_RNA) where: Base-Base interactions energy: -456.017 where: short stacking energy: -191.110 Base-Backbone interact. energy: 0.620 local terms energy: -203.479148 where: bonds (distance) C4'-P energy: -36.193 bonds (distance) P-C4' energy: -38.732 flat angles C4'-P-C4' energy: -43.254 flat angles P-C4'-P energy: -28.013 tors. eta vs tors. theta energy: -57.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -610.677874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.677874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.677874 (E_RNA) where: Base-Base interactions energy: -420.904 where: short stacking energy: -174.693 Base-Backbone interact. energy: -0.601 local terms energy: -189.173573 where: bonds (distance) C4'-P energy: -33.273 bonds (distance) P-C4' energy: -39.747 flat angles C4'-P-C4' energy: -34.495 flat angles P-C4'-P energy: -29.169 tors. eta vs tors. theta energy: -52.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -458.956585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.956585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.956585 (E_RNA) where: Base-Base interactions energy: -293.315 where: short stacking energy: -160.955 Base-Backbone interact. energy: 0.162 local terms energy: -165.803736 where: bonds (distance) C4'-P energy: -27.443 bonds (distance) P-C4' energy: -37.640 flat angles C4'-P-C4' energy: -37.171 flat angles P-C4'-P energy: -19.358 tors. eta vs tors. theta energy: -44.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -437.710877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.710877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.710877 (E_RNA) where: Base-Base interactions energy: -257.088 where: short stacking energy: -124.155 Base-Backbone interact. energy: -1.492 local terms energy: -179.130698 where: bonds (distance) C4'-P energy: -36.039 bonds (distance) P-C4' energy: -45.084 flat angles C4'-P-C4' energy: -35.712 flat angles P-C4'-P energy: -25.880 tors. eta vs tors. theta energy: -36.416 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: 2 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -319.969905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.969905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.969905 (E_RNA) where: Base-Base interactions energy: -189.542 where: short stacking energy: -108.368 Base-Backbone interact. energy: -1.350 local terms energy: -129.077241 where: bonds (distance) C4'-P energy: -24.026 bonds (distance) P-C4' energy: -29.600 flat angles C4'-P-C4' energy: -33.540 flat angles P-C4'-P energy: -16.001 tors. eta vs tors. theta energy: -25.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -257.703308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.703308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.703308 (E_RNA) where: Base-Base interactions energy: -133.650 where: short stacking energy: -79.841 Base-Backbone interact. energy: -0.848 local terms energy: -123.204693 where: bonds (distance) C4'-P energy: -29.155 bonds (distance) P-C4' energy: -32.042 flat angles C4'-P-C4' energy: -36.100 flat angles P-C4'-P energy: -18.719 tors. eta vs tors. theta energy: -7.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -184.398854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.398854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.398854 (E_RNA) where: Base-Base interactions energy: -67.208 where: short stacking energy: -61.887 Base-Backbone interact. energy: -0.902 local terms energy: -116.288007 where: bonds (distance) C4'-P energy: -31.776 bonds (distance) P-C4' energy: -33.645 flat angles C4'-P-C4' energy: -30.195 flat angles P-C4'-P energy: -16.851 tors. eta vs tors. theta energy: -3.820 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: 304 Temperature: 0.900000 Total energy: -745.943724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.943724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.943724 (E_RNA) where: Base-Base interactions energy: -507.579 where: short stacking energy: -212.003 Base-Backbone interact. energy: -1.143 local terms energy: -237.221453 where: bonds (distance) C4'-P energy: -47.478 bonds (distance) P-C4' energy: -38.815 flat angles C4'-P-C4' energy: -49.443 flat angles P-C4'-P energy: -36.487 tors. eta vs tors. theta energy: -64.998 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: 9 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -709.041328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.041328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.041328 (E_RNA) where: Base-Base interactions energy: -477.986 where: short stacking energy: -207.044 Base-Backbone interact. energy: -0.144 local terms energy: -230.911257 where: bonds (distance) C4'-P energy: -39.875 bonds (distance) P-C4' energy: -43.834 flat angles C4'-P-C4' energy: -47.119 flat angles P-C4'-P energy: -32.104 tors. eta vs tors. theta energy: -67.980 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: 6 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -689.069042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.069042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.069042 (E_RNA) where: Base-Base interactions energy: -459.655 where: short stacking energy: -196.510 Base-Backbone interact. energy: -0.284 local terms energy: -229.130356 where: bonds (distance) C4'-P energy: -40.858 bonds (distance) P-C4' energy: -43.610 flat angles C4'-P-C4' energy: -48.109 flat angles P-C4'-P energy: -33.517 tors. eta vs tors. theta energy: -63.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -649.493189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.493189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.493189 (E_RNA) where: Base-Base interactions energy: -445.388 where: short stacking energy: -199.812 Base-Backbone interact. energy: -0.036 local terms energy: -204.068530 where: bonds (distance) C4'-P energy: -36.300 bonds (distance) P-C4' energy: -42.869 flat angles C4'-P-C4' energy: -36.834 flat angles P-C4'-P energy: -31.452 tors. eta vs tors. theta energy: -56.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -609.823584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.823584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.823584 (E_RNA) where: Base-Base interactions energy: -399.580 where: short stacking energy: -163.810 Base-Backbone interact. energy: -1.041 local terms energy: -209.202803 where: bonds (distance) C4'-P energy: -41.249 bonds (distance) P-C4' energy: -40.823 flat angles C4'-P-C4' energy: -43.228 flat angles P-C4'-P energy: -30.983 tors. eta vs tors. theta energy: -52.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -451.085139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.085139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.085139 (E_RNA) where: Base-Base interactions energy: -276.084 where: short stacking energy: -139.389 Base-Backbone interact. energy: -0.605 local terms energy: -174.396249 where: bonds (distance) C4'-P energy: -33.007 bonds (distance) P-C4' energy: -35.998 flat angles C4'-P-C4' energy: -41.307 flat angles P-C4'-P energy: -24.838 tors. eta vs tors. theta energy: -39.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -417.634882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.634882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.634882 (E_RNA) where: Base-Base interactions energy: -246.671 where: short stacking energy: -121.177 Base-Backbone interact. energy: 0.402 local terms energy: -171.365814 where: bonds (distance) C4'-P energy: -38.831 bonds (distance) P-C4' energy: -41.656 flat angles C4'-P-C4' energy: -31.115 flat angles P-C4'-P energy: -23.363 tors. eta vs tors. theta energy: -36.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -293.170238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.170238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.170238 (E_RNA) where: Base-Base interactions energy: -171.004 where: short stacking energy: -68.124 Base-Backbone interact. energy: 0.319 local terms energy: -122.485228 where: bonds (distance) C4'-P energy: -32.902 bonds (distance) P-C4' energy: -33.447 flat angles C4'-P-C4' energy: -29.648 flat angles P-C4'-P energy: -25.712 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: 9, replica: 10 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -253.855495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.855495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.855495 (E_RNA) where: Base-Base interactions energy: -122.812 where: short stacking energy: -82.797 Base-Backbone interact. energy: -0.535 local terms energy: -130.508437 where: bonds (distance) C4'-P energy: -32.866 bonds (distance) P-C4' energy: -32.610 flat angles C4'-P-C4' energy: -40.371 flat angles P-C4'-P energy: -20.519 tors. eta vs tors. theta energy: -4.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -174.440834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.440834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.440834 (E_RNA) where: Base-Base interactions energy: -51.337 where: short stacking energy: -47.383 Base-Backbone interact. energy: -0.402 local terms energy: -122.702274 where: bonds (distance) C4'-P energy: -40.752 bonds (distance) P-C4' energy: -40.649 flat angles C4'-P-C4' energy: -35.228 flat angles P-C4'-P energy: -13.704 tors. eta vs tors. theta energy: 7.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -730.273935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.273935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.273935 (E_RNA) where: Base-Base interactions energy: -502.913 where: short stacking energy: -209.883 Base-Backbone interact. energy: -1.613 local terms energy: -225.747679 where: bonds (distance) C4'-P energy: -40.407 bonds (distance) P-C4' energy: -34.113 flat angles C4'-P-C4' energy: -44.914 flat angles P-C4'-P energy: -36.895 tors. eta vs tors. theta energy: -69.419 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: 2, replica: 9 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -711.462462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.462462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.462462 (E_RNA) where: Base-Base interactions energy: -477.791 where: short stacking energy: -203.320 Base-Backbone interact. energy: -0.066 local terms energy: -233.604967 where: bonds (distance) C4'-P energy: -44.490 bonds (distance) P-C4' energy: -41.714 flat angles C4'-P-C4' energy: -48.230 flat angles P-C4'-P energy: -34.091 tors. eta vs tors. theta energy: -65.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -671.876348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.876348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.876348 (E_RNA) where: Base-Base interactions energy: -462.352 where: short stacking energy: -188.977 Base-Backbone interact. energy: -0.532 local terms energy: -208.991569 where: bonds (distance) C4'-P energy: -36.853 bonds (distance) P-C4' energy: -37.382 flat angles C4'-P-C4' energy: -42.519 flat angles P-C4'-P energy: -32.938 tors. eta vs tors. theta energy: -59.300 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: 1 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -641.223674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.223674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.223674 (E_RNA) where: Base-Base interactions energy: -449.013 where: short stacking energy: -191.533 Base-Backbone interact. energy: -0.586 local terms energy: -191.625251 where: bonds (distance) C4'-P energy: -41.954 bonds (distance) P-C4' energy: -42.641 flat angles C4'-P-C4' energy: -38.150 flat angles P-C4'-P energy: -22.754 tors. eta vs tors. theta energy: -46.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -627.181860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.181860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.181860 (E_RNA) where: Base-Base interactions energy: -425.764 where: short stacking energy: -190.328 Base-Backbone interact. energy: -1.726 local terms energy: -199.692729 where: bonds (distance) C4'-P energy: -35.966 bonds (distance) P-C4' energy: -36.645 flat angles C4'-P-C4' energy: -46.706 flat angles P-C4'-P energy: -26.845 tors. eta vs tors. theta energy: -53.530 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: 4 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -450.433483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.433483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.433483 (E_RNA) where: Base-Base interactions energy: -276.842 where: short stacking energy: -130.111 Base-Backbone interact. energy: -0.539 local terms energy: -173.052823 where: bonds (distance) C4'-P energy: -34.784 bonds (distance) P-C4' energy: -42.532 flat angles C4'-P-C4' energy: -36.460 flat angles P-C4'-P energy: -24.646 tors. eta vs tors. theta energy: -34.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -411.090384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.090384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.090384 (E_RNA) where: Base-Base interactions energy: -251.053 where: short stacking energy: -128.460 Base-Backbone interact. energy: -0.287 local terms energy: -159.750923 where: bonds (distance) C4'-P energy: -34.972 bonds (distance) P-C4' energy: -43.818 flat angles C4'-P-C4' energy: -30.211 flat angles P-C4'-P energy: -25.953 tors. eta vs tors. theta energy: -24.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -250.498570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.498570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.498570 (E_RNA) where: Base-Base interactions energy: -108.318 where: short stacking energy: -63.756 Base-Backbone interact. energy: 2.032 local terms energy: -144.212820 where: bonds (distance) C4'-P energy: -42.131 bonds (distance) P-C4' energy: -38.889 flat angles C4'-P-C4' energy: -34.230 flat angles P-C4'-P energy: -21.602 tors. eta vs tors. theta energy: -7.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -240.376220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.376220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.376220 (E_RNA) where: Base-Base interactions energy: -109.883 where: short stacking energy: -65.169 Base-Backbone interact. energy: -0.667 local terms energy: -129.825942 where: bonds (distance) C4'-P energy: -37.283 bonds (distance) P-C4' energy: -35.214 flat angles C4'-P-C4' energy: -38.015 flat angles P-C4'-P energy: -14.639 tors. eta vs tors. theta energy: -4.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -184.398111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.398111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.398111 (E_RNA) where: Base-Base interactions energy: -58.221 where: short stacking energy: -47.642 Base-Backbone interact. energy: 0.092 local terms energy: -126.269720 where: bonds (distance) C4'-P energy: -32.183 bonds (distance) P-C4' energy: -36.197 flat angles C4'-P-C4' energy: -36.200 flat angles P-C4'-P energy: -22.208 tors. eta vs tors. theta energy: 0.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -735.413182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.413182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.413182 (E_RNA) where: Base-Base interactions energy: -503.512 where: short stacking energy: -209.644 Base-Backbone interact. energy: -1.679 local terms energy: -230.222621 where: bonds (distance) C4'-P energy: -45.840 bonds (distance) P-C4' energy: -45.354 flat angles C4'-P-C4' energy: -43.906 flat angles P-C4'-P energy: -28.530 tors. eta vs tors. theta energy: -66.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -705.268698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.268698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.268698 (E_RNA) where: Base-Base interactions energy: -481.776 where: short stacking energy: -203.676 Base-Backbone interact. energy: -0.054 local terms energy: -223.438217 where: bonds (distance) C4'-P energy: -43.388 bonds (distance) P-C4' energy: -41.427 flat angles C4'-P-C4' energy: -48.473 flat angles P-C4'-P energy: -30.032 tors. eta vs tors. theta energy: -60.118 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: 6 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -677.645980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.645980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.645980 (E_RNA) where: Base-Base interactions energy: -453.283 where: short stacking energy: -187.511 Base-Backbone interact. energy: -0.935 local terms energy: -223.428023 where: bonds (distance) C4'-P energy: -39.923 bonds (distance) P-C4' energy: -43.247 flat angles C4'-P-C4' energy: -47.759 flat angles P-C4'-P energy: -32.713 tors. eta vs tors. theta energy: -59.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -641.314852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.314852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.314852 (E_RNA) where: Base-Base interactions energy: -444.852 where: short stacking energy: -183.951 Base-Backbone interact. energy: -0.186 local terms energy: -196.277257 where: bonds (distance) C4'-P energy: -37.956 bonds (distance) P-C4' energy: -39.546 flat angles C4'-P-C4' energy: -36.797 flat angles P-C4'-P energy: -26.265 tors. eta vs tors. theta energy: -55.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -645.121814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.121814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.121814 (E_RNA) where: Base-Base interactions energy: -435.430 where: short stacking energy: -183.699 Base-Backbone interact. energy: -0.891 local terms energy: -208.800231 where: bonds (distance) C4'-P energy: -45.208 bonds (distance) P-C4' energy: -35.951 flat angles C4'-P-C4' energy: -48.532 flat angles P-C4'-P energy: -24.004 tors. eta vs tors. theta energy: -55.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -424.305334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.305334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.305334 (E_RNA) where: Base-Base interactions energy: -285.580 where: short stacking energy: -127.051 Base-Backbone interact. energy: -0.465 local terms energy: -138.260535 where: bonds (distance) C4'-P energy: -38.776 bonds (distance) P-C4' energy: -30.085 flat angles C4'-P-C4' energy: -30.325 flat angles P-C4'-P energy: -11.518 tors. eta vs tors. theta energy: -27.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -387.584685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.584685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.584685 (E_RNA) where: Base-Base interactions energy: -243.998 where: short stacking energy: -114.097 Base-Backbone interact. energy: -0.258 local terms energy: -143.328552 where: bonds (distance) C4'-P energy: -21.974 bonds (distance) P-C4' energy: -30.246 flat angles C4'-P-C4' energy: -39.604 flat angles P-C4'-P energy: -26.651 tors. eta vs tors. theta energy: -24.853 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: 2 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -265.205525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.205525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.205525 (E_RNA) where: Base-Base interactions energy: -142.946 where: short stacking energy: -84.014 Base-Backbone interact. energy: 0.134 local terms energy: -122.393782 where: bonds (distance) C4'-P energy: -36.673 bonds (distance) P-C4' energy: -37.079 flat angles C4'-P-C4' energy: -28.161 flat angles P-C4'-P energy: -16.463 tors. eta vs tors. theta energy: -4.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -249.642722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.642722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.642722 (E_RNA) where: Base-Base interactions energy: -113.844 where: short stacking energy: -69.655 Base-Backbone interact. energy: -0.964 local terms energy: -134.834112 where: bonds (distance) C4'-P energy: -37.901 bonds (distance) P-C4' energy: -35.471 flat angles C4'-P-C4' energy: -33.823 flat angles P-C4'-P energy: -18.628 tors. eta vs tors. theta energy: -9.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -215.303701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.303701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.303701 (E_RNA) where: Base-Base interactions energy: -78.660 where: short stacking energy: -65.915 Base-Backbone interact. energy: -0.990 local terms energy: -135.653650 where: bonds (distance) C4'-P energy: -41.170 bonds (distance) P-C4' energy: -42.960 flat angles C4'-P-C4' energy: -26.648 flat angles P-C4'-P energy: -13.768 tors. eta vs tors. theta energy: -11.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -727.878719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.878719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.878719 (E_RNA) where: Base-Base interactions energy: -494.375 where: short stacking energy: -205.128 Base-Backbone interact. energy: -1.640 local terms energy: -231.864188 where: bonds (distance) C4'-P energy: -42.647 bonds (distance) P-C4' energy: -41.327 flat angles C4'-P-C4' energy: -50.747 flat angles P-C4'-P energy: -31.890 tors. eta vs tors. theta energy: -65.254 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: 307 Temperature: 0.950000 Total energy: -687.525327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.525327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.525327 (E_RNA) where: Base-Base interactions energy: -477.822 where: short stacking energy: -208.395 Base-Backbone interact. energy: -0.059 local terms energy: -209.644109 where: bonds (distance) C4'-P energy: -30.248 bonds (distance) P-C4' energy: -40.542 flat angles C4'-P-C4' energy: -42.409 flat angles P-C4'-P energy: -33.053 tors. eta vs tors. theta energy: -63.393 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: 3, replica: 6 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -696.169191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.169191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.169191 (E_RNA) where: Base-Base interactions energy: -476.318 where: short stacking energy: -203.151 Base-Backbone interact. energy: -1.293 local terms energy: -218.558820 where: bonds (distance) C4'-P energy: -33.455 bonds (distance) P-C4' energy: -38.583 flat angles C4'-P-C4' energy: -44.994 flat angles P-C4'-P energy: -39.554 tors. eta vs tors. theta energy: -61.973 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: 3 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -634.831340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.831340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.831340 (E_RNA) where: Base-Base interactions energy: -434.585 where: short stacking energy: -181.337 Base-Backbone interact. energy: -0.946 local terms energy: -199.300003 where: bonds (distance) C4'-P energy: -36.310 bonds (distance) P-C4' energy: -40.052 flat angles C4'-P-C4' energy: -41.492 flat angles P-C4'-P energy: -29.112 tors. eta vs tors. theta energy: -52.334 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: 5, replica: 1 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -628.198974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.198974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.198974 (E_RNA) where: Base-Base interactions energy: -435.097 where: short stacking energy: -177.722 Base-Backbone interact. energy: -0.130 local terms energy: -192.972496 where: bonds (distance) C4'-P energy: -27.434 bonds (distance) P-C4' energy: -31.145 flat angles C4'-P-C4' energy: -45.710 flat angles P-C4'-P energy: -32.128 tors. eta vs tors. theta energy: -56.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -377.873225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.873225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.873225 (E_RNA) where: Base-Base interactions energy: -206.567 where: short stacking energy: -121.937 Base-Backbone interact. energy: -0.235 local terms energy: -171.071016 where: bonds (distance) C4'-P energy: -34.659 bonds (distance) P-C4' energy: -38.388 flat angles C4'-P-C4' energy: -43.378 flat angles P-C4'-P energy: -29.589 tors. eta vs tors. theta energy: -25.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -419.748632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.748632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.748632 (E_RNA) where: Base-Base interactions energy: -255.872 where: short stacking energy: -118.077 Base-Backbone interact. energy: -0.298 local terms energy: -163.578661 where: bonds (distance) C4'-P energy: -39.551 bonds (distance) P-C4' energy: -36.875 flat angles C4'-P-C4' energy: -28.457 flat angles P-C4'-P energy: -25.631 tors. eta vs tors. theta energy: -33.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -262.207708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.207708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.207708 (E_RNA) where: Base-Base interactions energy: -127.655 where: short stacking energy: -76.326 Base-Backbone interact. energy: 2.446 local terms energy: -136.998897 where: bonds (distance) C4'-P energy: -37.673 bonds (distance) P-C4' energy: -35.506 flat angles C4'-P-C4' energy: -31.875 flat angles P-C4'-P energy: -20.601 tors. eta vs tors. theta energy: -11.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -259.743724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.743724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.743724 (E_RNA) where: Base-Base interactions energy: -125.562 where: short stacking energy: -75.581 Base-Backbone interact. energy: -1.141 local terms energy: -133.040769 where: bonds (distance) C4'-P energy: -37.048 bonds (distance) P-C4' energy: -37.003 flat angles C4'-P-C4' energy: -36.849 flat angles P-C4'-P energy: -11.551 tors. eta vs tors. theta energy: -10.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -184.029224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.029224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.029224 (E_RNA) where: Base-Base interactions energy: -60.825 where: short stacking energy: -58.935 Base-Backbone interact. energy: -0.871 local terms energy: -122.333309 where: bonds (distance) C4'-P energy: -37.980 bonds (distance) P-C4' energy: -33.346 flat angles C4'-P-C4' energy: -25.971 flat angles P-C4'-P energy: -21.954 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: 308 Temperature: 0.900000 Total energy: -746.131790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.131790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.131790 (E_RNA) where: Base-Base interactions energy: -509.137 where: short stacking energy: -213.389 Base-Backbone interact. energy: -1.093 local terms energy: -235.900853 where: bonds (distance) C4'-P energy: -40.931 bonds (distance) P-C4' energy: -40.200 flat angles C4'-P-C4' energy: -49.134 flat angles P-C4'-P energy: -36.376 tors. eta vs tors. theta energy: -69.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -688.023577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.023577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.023577 (E_RNA) where: Base-Base interactions energy: -470.876 where: short stacking energy: -203.394 Base-Backbone interact. energy: -0.175 local terms energy: -216.972640 where: bonds (distance) C4'-P energy: -38.945 bonds (distance) P-C4' energy: -39.220 flat angles C4'-P-C4' energy: -41.018 flat angles P-C4'-P energy: -35.435 tors. eta vs tors. theta energy: -62.354 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: 6 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -676.161671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.161671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.161671 (E_RNA) where: Base-Base interactions energy: -459.530 where: short stacking energy: -189.502 Base-Backbone interact. energy: 0.956 local terms energy: -217.588120 where: bonds (distance) C4'-P energy: -38.576 bonds (distance) P-C4' energy: -41.916 flat angles C4'-P-C4' energy: -48.615 flat angles P-C4'-P energy: -28.185 tors. eta vs tors. theta energy: -60.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -627.420772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.420772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.420772 (E_RNA) where: Base-Base interactions energy: -431.380 where: short stacking energy: -183.831 Base-Backbone interact. energy: 0.269 local terms energy: -196.309862 where: bonds (distance) C4'-P energy: -33.198 bonds (distance) P-C4' energy: -40.177 flat angles C4'-P-C4' energy: -40.304 flat angles P-C4'-P energy: -24.501 tors. eta vs tors. theta energy: -58.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -631.836103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.836103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.836103 (E_RNA) where: Base-Base interactions energy: -434.029 where: short stacking energy: -172.715 Base-Backbone interact. energy: -0.881 local terms energy: -196.925795 where: bonds (distance) C4'-P energy: -31.247 bonds (distance) P-C4' energy: -39.108 flat angles C4'-P-C4' energy: -44.310 flat angles P-C4'-P energy: -26.571 tors. eta vs tors. theta energy: -55.690 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: 6, replica: 4 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -377.056992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.056992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.056992 (E_RNA) where: Base-Base interactions energy: -221.337 where: short stacking energy: -108.195 Base-Backbone interact. energy: -0.378 local terms energy: -155.342043 where: bonds (distance) C4'-P energy: -28.388 bonds (distance) P-C4' energy: -42.863 flat angles C4'-P-C4' energy: -32.613 flat angles P-C4'-P energy: -33.457 tors. eta vs tors. theta energy: -18.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -423.857220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.857220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.857220 (E_RNA) where: Base-Base interactions energy: -258.356 where: short stacking energy: -132.010 Base-Backbone interact. energy: -0.496 local terms energy: -165.005605 where: bonds (distance) C4'-P energy: -29.407 bonds (distance) P-C4' energy: -39.604 flat angles C4'-P-C4' energy: -34.405 flat angles P-C4'-P energy: -23.266 tors. eta vs tors. theta energy: -38.324 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: 2 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -277.732438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.732438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.732438 (E_RNA) where: Base-Base interactions energy: -140.485 where: short stacking energy: -78.918 Base-Backbone interact. energy: 0.549 local terms energy: -137.796699 where: bonds (distance) C4'-P energy: -40.766 bonds (distance) P-C4' energy: -45.671 flat angles C4'-P-C4' energy: -29.332 flat angles P-C4'-P energy: -20.675 tors. eta vs tors. theta energy: -1.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -296.043957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.043957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.043957 (E_RNA) where: Base-Base interactions energy: -162.722 where: short stacking energy: -92.511 Base-Backbone interact. energy: -0.345 local terms energy: -132.977591 where: bonds (distance) C4'-P energy: -30.563 bonds (distance) P-C4' energy: -40.573 flat angles C4'-P-C4' energy: -32.048 flat angles P-C4'-P energy: -9.487 tors. eta vs tors. theta energy: -20.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -199.966203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.966203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.966203 (E_RNA) where: Base-Base interactions energy: -85.610 where: short stacking energy: -59.163 Base-Backbone interact. energy: -1.172 local terms energy: -113.184014 where: bonds (distance) C4'-P energy: -37.304 bonds (distance) P-C4' energy: -39.548 flat angles C4'-P-C4' energy: -27.892 flat angles P-C4'-P energy: -11.239 tors. eta vs tors. theta energy: 2.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -732.542062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.542062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.542062 (E_RNA) where: Base-Base interactions energy: -495.768 where: short stacking energy: -210.153 Base-Backbone interact. energy: -1.339 local terms energy: -235.435235 where: bonds (distance) C4'-P energy: -38.111 bonds (distance) P-C4' energy: -43.257 flat angles C4'-P-C4' energy: -50.775 flat angles P-C4'-P energy: -35.249 tors. eta vs tors. theta energy: -68.045 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: 9 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -702.073234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.073234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.073234 (E_RNA) where: Base-Base interactions energy: -483.323 where: short stacking energy: -204.905 Base-Backbone interact. energy: -0.390 local terms energy: -218.360777 where: bonds (distance) C4'-P energy: -36.617 bonds (distance) P-C4' energy: -42.170 flat angles C4'-P-C4' energy: -39.536 flat angles P-C4'-P energy: -33.236 tors. eta vs tors. theta energy: -66.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -662.547772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.547772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.547772 (E_RNA) where: Base-Base interactions energy: -447.985 where: short stacking energy: -192.361 Base-Backbone interact. energy: -0.454 local terms energy: -214.109047 where: bonds (distance) C4'-P energy: -42.079 bonds (distance) P-C4' energy: -44.113 flat angles C4'-P-C4' energy: -41.735 flat angles P-C4'-P energy: -29.813 tors. eta vs tors. theta energy: -56.368 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: 1 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -648.709609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.709609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.709609 (E_RNA) where: Base-Base interactions energy: -440.662 where: short stacking energy: -195.099 Base-Backbone interact. energy: 0.083 local terms energy: -208.130543 where: bonds (distance) C4'-P energy: -34.685 bonds (distance) P-C4' energy: -38.870 flat angles C4'-P-C4' energy: -46.747 flat angles P-C4'-P energy: -30.179 tors. eta vs tors. theta energy: -57.651 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: 3 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -591.205355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.205355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.205355 (E_RNA) where: Base-Base interactions energy: -413.440 where: short stacking energy: -170.827 Base-Backbone interact. energy: -0.412 local terms energy: -177.353150 where: bonds (distance) C4'-P energy: -26.127 bonds (distance) P-C4' energy: -41.573 flat angles C4'-P-C4' energy: -41.993 flat angles P-C4'-P energy: -20.944 tors. eta vs tors. theta energy: -46.716 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: 8 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -431.216370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.216370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.216370 (E_RNA) where: Base-Base interactions energy: -274.186 where: short stacking energy: -140.120 Base-Backbone interact. energy: -1.447 local terms energy: -155.583334 where: bonds (distance) C4'-P energy: -30.519 bonds (distance) P-C4' energy: -27.763 flat angles C4'-P-C4' energy: -40.799 flat angles P-C4'-P energy: -22.617 tors. eta vs tors. theta energy: -33.885 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: 4 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -388.150524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.150524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.150524 (E_RNA) where: Base-Base interactions energy: -210.176 where: short stacking energy: -116.966 Base-Backbone interact. energy: -1.281 local terms energy: -176.693564 where: bonds (distance) C4'-P energy: -36.103 bonds (distance) P-C4' energy: -45.500 flat angles C4'-P-C4' energy: -41.036 flat angles P-C4'-P energy: -22.281 tors. eta vs tors. theta energy: -31.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -270.967090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.967090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.967090 (E_RNA) where: Base-Base interactions energy: -135.489 where: short stacking energy: -92.798 Base-Backbone interact. energy: -1.186 local terms energy: -134.291325 where: bonds (distance) C4'-P energy: -25.159 bonds (distance) P-C4' energy: -35.871 flat angles C4'-P-C4' energy: -40.690 flat angles P-C4'-P energy: -20.576 tors. eta vs tors. theta energy: -11.996 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: 309 Temperature: 1.300000 Total energy: -243.573323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.573323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.573323 (E_RNA) where: Base-Base interactions energy: -106.212 where: short stacking energy: -60.488 Base-Backbone interact. energy: 0.626 local terms energy: -137.987162 where: bonds (distance) C4'-P energy: -39.848 bonds (distance) P-C4' energy: -30.787 flat angles C4'-P-C4' energy: -24.224 flat angles P-C4'-P energy: -24.636 tors. eta vs tors. theta energy: -18.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -203.497329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.497329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.497329 (E_RNA) where: Base-Base interactions energy: -82.472 where: short stacking energy: -55.925 Base-Backbone interact. energy: 0.049 local terms energy: -121.073772 where: bonds (distance) C4'-P energy: -26.426 bonds (distance) P-C4' energy: -41.760 flat angles C4'-P-C4' energy: -31.300 flat angles P-C4'-P energy: -25.900 tors. eta vs tors. theta energy: 4.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -738.289865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.289865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.289865 (E_RNA) where: Base-Base interactions energy: -504.784 where: short stacking energy: -219.592 Base-Backbone interact. energy: -0.712 local terms energy: -232.794410 where: bonds (distance) C4'-P energy: -37.687 bonds (distance) P-C4' energy: -41.436 flat angles C4'-P-C4' energy: -51.721 flat angles P-C4'-P energy: -33.168 tors. eta vs tors. theta energy: -68.782 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: 9 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -684.990131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.990131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.990131 (E_RNA) where: Base-Base interactions energy: -460.656 where: short stacking energy: -192.953 Base-Backbone interact. energy: -0.487 local terms energy: -223.847844 where: bonds (distance) C4'-P energy: -39.520 bonds (distance) P-C4' energy: -39.095 flat angles C4'-P-C4' energy: -46.908 flat angles P-C4'-P energy: -37.089 tors. eta vs tors. theta energy: -61.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -668.348283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.348283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.348283 (E_RNA) where: Base-Base interactions energy: -457.454 where: short stacking energy: -189.401 Base-Backbone interact. energy: -0.185 local terms energy: -210.708845 where: bonds (distance) C4'-P energy: -40.870 bonds (distance) P-C4' energy: -39.070 flat angles C4'-P-C4' energy: -45.653 flat angles P-C4'-P energy: -28.769 tors. eta vs tors. theta energy: -56.346 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: 310 Temperature: 1.050000 Total energy: -641.411713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.411713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.411713 (E_RNA) where: Base-Base interactions energy: -433.805 where: short stacking energy: -182.663 Base-Backbone interact. energy: -0.437 local terms energy: -207.169316 where: bonds (distance) C4'-P energy: -43.825 bonds (distance) P-C4' energy: -33.330 flat angles C4'-P-C4' energy: -48.465 flat angles P-C4'-P energy: -27.451 tors. eta vs tors. theta energy: -54.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -569.555033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.555033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.555033 (E_RNA) where: Base-Base interactions energy: -375.006 where: short stacking energy: -169.974 Base-Backbone interact. energy: 1.528 local terms energy: -196.076814 where: bonds (distance) C4'-P energy: -32.166 bonds (distance) P-C4' energy: -35.730 flat angles C4'-P-C4' energy: -47.501 flat angles P-C4'-P energy: -28.700 tors. eta vs tors. theta energy: -51.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -425.111789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.111789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.111789 (E_RNA) where: Base-Base interactions energy: -264.959 where: short stacking energy: -127.933 Base-Backbone interact. energy: 1.824 local terms energy: -161.976523 where: bonds (distance) C4'-P energy: -26.575 bonds (distance) P-C4' energy: -40.842 flat angles C4'-P-C4' energy: -41.675 flat angles P-C4'-P energy: -23.458 tors. eta vs tors. theta energy: -29.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -358.193533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.193533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.193533 (E_RNA) where: Base-Base interactions energy: -212.966 where: short stacking energy: -121.847 Base-Backbone interact. energy: -0.319 local terms energy: -144.908099 where: bonds (distance) C4'-P energy: -40.883 bonds (distance) P-C4' energy: -38.276 flat angles C4'-P-C4' energy: -28.419 flat angles P-C4'-P energy: -17.034 tors. eta vs tors. theta energy: -20.297 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: 2 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -263.410203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.410203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.410203 (E_RNA) where: Base-Base interactions energy: -122.983 where: short stacking energy: -73.997 Base-Backbone interact. energy: -0.185 local terms energy: -140.242328 where: bonds (distance) C4'-P energy: -34.513 bonds (distance) P-C4' energy: -39.652 flat angles C4'-P-C4' energy: -39.172 flat angles P-C4'-P energy: -20.740 tors. eta vs tors. theta energy: -6.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -242.835879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.835879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.835879 (E_RNA) where: Base-Base interactions energy: -120.302 where: short stacking energy: -60.041 Base-Backbone interact. energy: -0.795 local terms energy: -121.739064 where: bonds (distance) C4'-P energy: -36.983 bonds (distance) P-C4' energy: -29.924 flat angles C4'-P-C4' energy: -29.513 flat angles P-C4'-P energy: -26.029 tors. eta vs tors. theta energy: 0.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -187.533170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.533170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.533170 (E_RNA) where: Base-Base interactions energy: -76.162 where: short stacking energy: -59.082 Base-Backbone interact. energy: 1.187 local terms energy: -112.558958 where: bonds (distance) C4'-P energy: -27.321 bonds (distance) P-C4' energy: -40.125 flat angles C4'-P-C4' energy: -33.557 flat angles P-C4'-P energy: -13.694 tors. eta vs tors. theta energy: 2.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -741.309266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.309266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.309266 (E_RNA) where: Base-Base interactions energy: -520.144 where: short stacking energy: -215.503 Base-Backbone interact. energy: -1.119 local terms energy: -220.046031 where: bonds (distance) C4'-P energy: -43.367 bonds (distance) P-C4' energy: -39.569 flat angles C4'-P-C4' energy: -39.363 flat angles P-C4'-P energy: -32.205 tors. eta vs tors. theta energy: -65.542 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: 2, replica: 6 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -694.394707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.394707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.394707 (E_RNA) where: Base-Base interactions energy: -478.533 where: short stacking energy: -213.549 Base-Backbone interact. energy: 0.685 local terms energy: -216.546090 where: bonds (distance) C4'-P energy: -38.515 bonds (distance) P-C4' energy: -39.578 flat angles C4'-P-C4' energy: -47.947 flat angles P-C4'-P energy: -28.638 tors. eta vs tors. theta energy: -61.868 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: 9 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -680.417019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.417019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.417019 (E_RNA) where: Base-Base interactions energy: -469.871 where: short stacking energy: -202.045 Base-Backbone interact. energy: -0.122 local terms energy: -210.423837 where: bonds (distance) C4'-P energy: -41.129 bonds (distance) P-C4' energy: -39.981 flat angles C4'-P-C4' energy: -41.011 flat angles P-C4'-P energy: -26.472 tors. eta vs tors. theta energy: -61.831 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: 1 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -654.137535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.137535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.137535 (E_RNA) where: Base-Base interactions energy: -453.585 where: short stacking energy: -187.011 Base-Backbone interact. energy: 1.409 local terms energy: -201.961685 where: bonds (distance) C4'-P energy: -40.719 bonds (distance) P-C4' energy: -40.940 flat angles C4'-P-C4' energy: -42.043 flat angles P-C4'-P energy: -27.418 tors. eta vs tors. theta energy: -50.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -579.003630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.003630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.003630 (E_RNA) where: Base-Base interactions energy: -398.121 where: short stacking energy: -171.033 Base-Backbone interact. energy: 0.880 local terms energy: -181.762011 where: bonds (distance) C4'-P energy: -30.066 bonds (distance) P-C4' energy: -32.919 flat angles C4'-P-C4' energy: -36.829 flat angles P-C4'-P energy: -26.035 tors. eta vs tors. theta energy: -55.913 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: 4 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -389.467397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.467397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.467397 (E_RNA) where: Base-Base interactions energy: -235.221 where: short stacking energy: -121.297 Base-Backbone interact. energy: 0.038 local terms energy: -154.283887 where: bonds (distance) C4'-P energy: -35.500 bonds (distance) P-C4' energy: -34.148 flat angles C4'-P-C4' energy: -34.777 flat angles P-C4'-P energy: -25.779 tors. eta vs tors. theta energy: -24.080 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: 7, replica: 8 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -389.769772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.769772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.769772 (E_RNA) where: Base-Base interactions energy: -238.385 where: short stacking energy: -113.307 Base-Backbone interact. energy: 0.067 local terms energy: -151.452114 where: bonds (distance) C4'-P energy: -32.197 bonds (distance) P-C4' energy: -34.308 flat angles C4'-P-C4' energy: -39.744 flat angles P-C4'-P energy: -23.043 tors. eta vs tors. theta energy: -22.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -253.794061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.794061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.794061 (E_RNA) where: Base-Base interactions energy: -124.863 where: short stacking energy: -82.851 Base-Backbone interact. energy: 0.193 local terms energy: -129.123526 where: bonds (distance) C4'-P energy: -38.059 bonds (distance) P-C4' energy: -37.520 flat angles C4'-P-C4' energy: -30.250 flat angles P-C4'-P energy: -12.154 tors. eta vs tors. theta energy: -11.141 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: 2 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -259.771676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.771676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.771676 (E_RNA) where: Base-Base interactions energy: -126.792 where: short stacking energy: -78.065 Base-Backbone interact. energy: -0.590 local terms energy: -132.389813 where: bonds (distance) C4'-P energy: -34.015 bonds (distance) P-C4' energy: -43.740 flat angles C4'-P-C4' energy: -28.215 flat angles P-C4'-P energy: -22.531 tors. eta vs tors. theta energy: -3.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -172.016496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.016496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.016496 (E_RNA) where: Base-Base interactions energy: -77.962 where: short stacking energy: -68.030 Base-Backbone interact. energy: -0.711 local terms energy: -93.343352 where: bonds (distance) C4'-P energy: -26.199 bonds (distance) P-C4' energy: -31.027 flat angles C4'-P-C4' energy: -28.532 flat angles P-C4'-P energy: -9.464 tors. eta vs tors. theta energy: 1.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -716.010825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.010825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.010825 (E_RNA) where: Base-Base interactions energy: -492.937 where: short stacking energy: -217.037 Base-Backbone interact. energy: -0.725 local terms energy: -222.348865 where: bonds (distance) C4'-P energy: -33.340 bonds (distance) P-C4' energy: -39.399 flat angles C4'-P-C4' energy: -48.183 flat angles P-C4'-P energy: -30.360 tors. eta vs tors. theta energy: -71.067 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: 312 Temperature: 0.950000 Total energy: -719.072767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.072767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.072767 (E_RNA) where: Base-Base interactions energy: -491.473 where: short stacking energy: -209.543 Base-Backbone interact. energy: -0.297 local terms energy: -227.303610 where: bonds (distance) C4'-P energy: -40.733 bonds (distance) P-C4' energy: -39.088 flat angles C4'-P-C4' energy: -48.670 flat angles P-C4'-P energy: -30.163 tors. eta vs tors. theta energy: -68.650 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: 9 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -682.746660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.746660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.746660 (E_RNA) where: Base-Base interactions energy: -465.041 where: short stacking energy: -198.048 Base-Backbone interact. energy: -0.075 local terms energy: -217.630121 where: bonds (distance) C4'-P energy: -35.057 bonds (distance) P-C4' energy: -39.105 flat angles C4'-P-C4' energy: -44.752 flat angles P-C4'-P energy: -38.996 tors. eta vs tors. theta energy: -59.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -638.627038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.627038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.627038 (E_RNA) where: Base-Base interactions energy: -435.848 where: short stacking energy: -194.906 Base-Backbone interact. energy: 0.203 local terms energy: -202.981601 where: bonds (distance) C4'-P energy: -41.153 bonds (distance) P-C4' energy: -37.724 flat angles C4'-P-C4' energy: -45.799 flat angles P-C4'-P energy: -27.541 tors. eta vs tors. theta energy: -50.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -626.081060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.081060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.081060 (E_RNA) where: Base-Base interactions energy: -440.134 where: short stacking energy: -179.994 Base-Backbone interact. energy: -1.820 local terms energy: -184.127473 where: bonds (distance) C4'-P energy: -35.414 bonds (distance) P-C4' energy: -33.166 flat angles C4'-P-C4' energy: -37.429 flat angles P-C4'-P energy: -32.011 tors. eta vs tors. theta energy: -46.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -408.118152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.118152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.118152 (E_RNA) where: Base-Base interactions energy: -240.244 where: short stacking energy: -118.332 Base-Backbone interact. energy: 0.231 local terms energy: -168.105340 where: bonds (distance) C4'-P energy: -25.240 bonds (distance) P-C4' energy: -48.446 flat angles C4'-P-C4' energy: -43.464 flat angles P-C4'-P energy: -19.092 tors. eta vs tors. theta energy: -31.863 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: 7, replica: 8 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -423.041487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.041487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.041487 (E_RNA) where: Base-Base interactions energy: -268.366 where: short stacking energy: -119.910 Base-Backbone interact. energy: -0.707 local terms energy: -153.968626 where: bonds (distance) C4'-P energy: -31.400 bonds (distance) P-C4' energy: -44.264 flat angles C4'-P-C4' energy: -32.505 flat angles P-C4'-P energy: -13.936 tors. eta vs tors. theta energy: -31.863 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: 10 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -284.444403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.444403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.444403 (E_RNA) where: Base-Base interactions energy: -138.209 where: short stacking energy: -79.076 Base-Backbone interact. energy: -0.468 local terms energy: -145.768052 where: bonds (distance) C4'-P energy: -39.920 bonds (distance) P-C4' energy: -40.877 flat angles C4'-P-C4' energy: -34.259 flat angles P-C4'-P energy: -22.683 tors. eta vs tors. theta energy: -8.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -239.335170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.335170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.335170 (E_RNA) where: Base-Base interactions energy: -119.387 where: short stacking energy: -64.036 Base-Backbone interact. energy: 5.659 local terms energy: -125.607404 where: bonds (distance) C4'-P energy: -37.133 bonds (distance) P-C4' energy: -41.014 flat angles C4'-P-C4' energy: -31.138 flat angles P-C4'-P energy: -23.132 tors. eta vs tors. theta energy: 6.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -188.486758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.486758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.486758 (E_RNA) where: Base-Base interactions energy: -63.034 where: short stacking energy: -49.687 Base-Backbone interact. energy: 2.263 local terms energy: -127.715619 where: bonds (distance) C4'-P energy: -36.393 bonds (distance) P-C4' energy: -37.970 flat angles C4'-P-C4' energy: -20.686 flat angles P-C4'-P energy: -25.660 tors. eta vs tors. theta energy: -7.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -734.203249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.203249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.203249 (E_RNA) where: Base-Base interactions energy: -493.228 where: short stacking energy: -202.929 Base-Backbone interact. energy: -0.967 local terms energy: -240.008929 where: bonds (distance) C4'-P energy: -41.357 bonds (distance) P-C4' energy: -46.982 flat angles C4'-P-C4' energy: -47.295 flat angles P-C4'-P energy: -37.338 tors. eta vs tors. theta energy: -67.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -701.514368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.514368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.514368 (E_RNA) where: Base-Base interactions energy: -483.121 where: short stacking energy: -210.394 Base-Backbone interact. energy: -0.123 local terms energy: -218.269982 where: bonds (distance) C4'-P energy: -40.720 bonds (distance) P-C4' energy: -41.363 flat angles C4'-P-C4' energy: -46.025 flat angles P-C4'-P energy: -26.040 tors. eta vs tors. theta energy: -64.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -668.197868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.197868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.197868 (E_RNA) where: Base-Base interactions energy: -448.990 where: short stacking energy: -196.128 Base-Backbone interact. energy: 0.605 local terms energy: -219.813104 where: bonds (distance) C4'-P energy: -39.670 bonds (distance) P-C4' energy: -45.853 flat angles C4'-P-C4' energy: -42.056 flat angles P-C4'-P energy: -33.084 tors. eta vs tors. theta energy: -59.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -663.042286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.042286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.042286 (E_RNA) where: Base-Base interactions energy: -446.009 where: short stacking energy: -204.964 Base-Backbone interact. energy: -0.887 local terms energy: -216.146424 where: bonds (distance) C4'-P energy: -31.109 bonds (distance) P-C4' energy: -48.330 flat angles C4'-P-C4' energy: -47.378 flat angles P-C4'-P energy: -25.663 tors. eta vs tors. theta energy: -63.666 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: 5, replica: 3 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -634.265479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.265479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.265479 (E_RNA) where: Base-Base interactions energy: -447.976 where: short stacking energy: -194.583 Base-Backbone interact. energy: -0.823 local terms energy: -185.466556 where: bonds (distance) C4'-P energy: -27.449 bonds (distance) P-C4' energy: -33.992 flat angles C4'-P-C4' energy: -36.535 flat angles P-C4'-P energy: -26.067 tors. eta vs tors. theta energy: -61.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -439.161449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.161449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.161449 (E_RNA) where: Base-Base interactions energy: -283.158 where: short stacking energy: -123.419 Base-Backbone interact. energy: -0.337 local terms energy: -155.667121 where: bonds (distance) C4'-P energy: -26.494 bonds (distance) P-C4' energy: -37.306 flat angles C4'-P-C4' energy: -38.884 flat angles P-C4'-P energy: -23.716 tors. eta vs tors. theta energy: -29.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -388.776082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.776082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.776082 (E_RNA) where: Base-Base interactions energy: -231.785 where: short stacking energy: -100.599 Base-Backbone interact. energy: -1.489 local terms energy: -155.502149 where: bonds (distance) C4'-P energy: -26.437 bonds (distance) P-C4' energy: -35.604 flat angles C4'-P-C4' energy: -37.786 flat angles P-C4'-P energy: -27.154 tors. eta vs tors. theta energy: -28.521 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: 10 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -276.083542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.083542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.083542 (E_RNA) where: Base-Base interactions energy: -135.169 where: short stacking energy: -81.328 Base-Backbone interact. energy: 2.014 local terms energy: -142.928391 where: bonds (distance) C4'-P energy: -39.740 bonds (distance) P-C4' energy: -37.135 flat angles C4'-P-C4' energy: -33.783 flat angles P-C4'-P energy: -14.476 tors. eta vs tors. theta energy: -17.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -261.286703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.286703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.286703 (E_RNA) where: Base-Base interactions energy: -138.331 where: short stacking energy: -67.799 Base-Backbone interact. energy: 0.606 local terms energy: -123.561321 where: bonds (distance) C4'-P energy: -26.771 bonds (distance) P-C4' energy: -36.575 flat angles C4'-P-C4' energy: -35.465 flat angles P-C4'-P energy: -21.602 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: 7 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -176.597496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.597496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.597496 (E_RNA) where: Base-Base interactions energy: -66.423 where: short stacking energy: -58.613 Base-Backbone interact. energy: -0.696 local terms energy: -109.478972 where: bonds (distance) C4'-P energy: -27.899 bonds (distance) P-C4' energy: -28.634 flat angles C4'-P-C4' energy: -23.467 flat angles P-C4'-P energy: -26.036 tors. eta vs tors. theta energy: -3.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -745.470438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.470438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.470438 (E_RNA) where: Base-Base interactions energy: -508.685 where: short stacking energy: -208.128 Base-Backbone interact. energy: -1.188 local terms energy: -235.597189 where: bonds (distance) C4'-P energy: -38.972 bonds (distance) P-C4' energy: -41.459 flat angles C4'-P-C4' energy: -50.206 flat angles P-C4'-P energy: -34.594 tors. eta vs tors. theta energy: -70.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -705.940304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.940304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.940304 (E_RNA) where: Base-Base interactions energy: -481.358 where: short stacking energy: -213.650 Base-Backbone interact. energy: -0.313 local terms energy: -224.269390 where: bonds (distance) C4'-P energy: -38.032 bonds (distance) P-C4' energy: -44.695 flat angles C4'-P-C4' energy: -45.039 flat angles P-C4'-P energy: -33.011 tors. eta vs tors. theta energy: -63.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -685.470597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.470597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.470597 (E_RNA) where: Base-Base interactions energy: -475.485 where: short stacking energy: -211.172 Base-Backbone interact. energy: -0.237 local terms energy: -209.747803 where: bonds (distance) C4'-P energy: -32.596 bonds (distance) P-C4' energy: -36.827 flat angles C4'-P-C4' energy: -44.242 flat angles P-C4'-P energy: -31.211 tors. eta vs tors. theta energy: -64.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -651.119646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.119646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.119646 (E_RNA) where: Base-Base interactions energy: -444.357 where: short stacking energy: -184.328 Base-Backbone interact. energy: -0.456 local terms energy: -206.306439 where: bonds (distance) C4'-P energy: -37.406 bonds (distance) P-C4' energy: -42.326 flat angles C4'-P-C4' energy: -46.674 flat angles P-C4'-P energy: -29.341 tors. eta vs tors. theta energy: -50.559 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: 3 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -628.834468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.834468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.834468 (E_RNA) where: Base-Base interactions energy: -427.195 where: short stacking energy: -193.355 Base-Backbone interact. energy: -1.011 local terms energy: -200.628104 where: bonds (distance) C4'-P energy: -38.973 bonds (distance) P-C4' energy: -37.138 flat angles C4'-P-C4' energy: -41.667 flat angles P-C4'-P energy: -20.077 tors. eta vs tors. theta energy: -62.773 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: 8 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -442.385798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.385798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.385798 (E_RNA) where: Base-Base interactions energy: -274.786 where: short stacking energy: -123.590 Base-Backbone interact. energy: -0.918 local terms energy: -166.681865 where: bonds (distance) C4'-P energy: -40.475 bonds (distance) P-C4' energy: -25.545 flat angles C4'-P-C4' energy: -35.073 flat angles P-C4'-P energy: -28.611 tors. eta vs tors. theta energy: -36.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -398.498105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.498105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.498105 (E_RNA) where: Base-Base interactions energy: -250.029 where: short stacking energy: -119.536 Base-Backbone interact. energy: -0.921 local terms energy: -147.548280 where: bonds (distance) C4'-P energy: -38.396 bonds (distance) P-C4' energy: -42.189 flat angles C4'-P-C4' energy: -29.251 flat angles P-C4'-P energy: -14.579 tors. eta vs tors. theta energy: -23.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -257.864423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.864423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.864423 (E_RNA) where: Base-Base interactions energy: -124.632 where: short stacking energy: -69.953 Base-Backbone interact. energy: 0.253 local terms energy: -133.486074 where: bonds (distance) C4'-P energy: -36.073 bonds (distance) P-C4' energy: -41.386 flat angles C4'-P-C4' energy: -33.751 flat angles P-C4'-P energy: -21.478 tors. eta vs tors. theta energy: -0.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -175.907690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.907690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.907690 (E_RNA) where: Base-Base interactions energy: -66.173 where: short stacking energy: -54.756 Base-Backbone interact. energy: -0.642 local terms energy: -109.092644 where: bonds (distance) C4'-P energy: -31.653 bonds (distance) P-C4' energy: -36.264 flat angles C4'-P-C4' energy: -28.045 flat angles P-C4'-P energy: -15.827 tors. eta vs tors. theta energy: 2.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -245.812753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.812753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.812753 (E_RNA) where: Base-Base interactions energy: -111.187 where: short stacking energy: -57.670 Base-Backbone interact. energy: 2.126 local terms energy: -136.751610 where: bonds (distance) C4'-P energy: -41.169 bonds (distance) P-C4' energy: -39.095 flat angles C4'-P-C4' energy: -29.714 flat angles P-C4'-P energy: -19.852 tors. eta vs tors. theta energy: -6.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -739.833163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.833163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.833163 (E_RNA) where: Base-Base interactions energy: -498.093 where: short stacking energy: -215.388 Base-Backbone interact. energy: -0.846 local terms energy: -240.893669 where: bonds (distance) C4'-P energy: -40.796 bonds (distance) P-C4' energy: -46.927 flat angles C4'-P-C4' energy: -46.754 flat angles P-C4'-P energy: -39.459 tors. eta vs tors. theta energy: -66.958 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: 315 Temperature: 0.950000 Total energy: -702.715132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.715132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.715132 (E_RNA) where: Base-Base interactions energy: -470.119 where: short stacking energy: -215.708 Base-Backbone interact. energy: -0.458 local terms energy: -232.138414 where: bonds (distance) C4'-P energy: -40.758 bonds (distance) P-C4' energy: -44.316 flat angles C4'-P-C4' energy: -45.241 flat angles P-C4'-P energy: -36.347 tors. eta vs tors. theta energy: -65.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -666.396798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.396798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.396798 (E_RNA) where: Base-Base interactions energy: -468.250 where: short stacking energy: -176.563 Base-Backbone interact. energy: 2.298 local terms energy: -200.444867 where: bonds (distance) C4'-P energy: -39.854 bonds (distance) P-C4' energy: -32.763 flat angles C4'-P-C4' energy: -39.891 flat angles P-C4'-P energy: -37.114 tors. eta vs tors. theta energy: -50.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -673.924084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.924084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.924084 (E_RNA) where: Base-Base interactions energy: -474.796 where: short stacking energy: -196.510 Base-Backbone interact. energy: -0.327 local terms energy: -198.800382 where: bonds (distance) C4'-P energy: -34.810 bonds (distance) P-C4' energy: -38.957 flat angles C4'-P-C4' energy: -41.244 flat angles P-C4'-P energy: -29.904 tors. eta vs tors. theta energy: -53.885 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: 3 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -639.323115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.323115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.323115 (E_RNA) where: Base-Base interactions energy: -440.476 where: short stacking energy: -192.249 Base-Backbone interact. energy: -1.139 local terms energy: -197.708299 where: bonds (distance) C4'-P energy: -36.709 bonds (distance) P-C4' energy: -38.820 flat angles C4'-P-C4' energy: -38.347 flat angles P-C4'-P energy: -25.673 tors. eta vs tors. theta energy: -58.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -437.863273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.863273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.863273 (E_RNA) where: Base-Base interactions energy: -268.057 where: short stacking energy: -138.661 Base-Backbone interact. energy: 0.287 local terms energy: -170.092457 where: bonds (distance) C4'-P energy: -37.180 bonds (distance) P-C4' energy: -35.152 flat angles C4'-P-C4' energy: -36.928 flat angles P-C4'-P energy: -24.182 tors. eta vs tors. theta energy: -36.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -348.000731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.000731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.000731 (E_RNA) where: Base-Base interactions energy: -188.888 where: short stacking energy: -96.215 Base-Backbone interact. energy: 0.337 local terms energy: -159.450329 where: bonds (distance) C4'-P energy: -29.824 bonds (distance) P-C4' energy: -32.410 flat angles C4'-P-C4' energy: -44.761 flat angles P-C4'-P energy: -33.518 tors. eta vs tors. theta energy: -18.937 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: 10 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -270.243181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.243181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.243181 (E_RNA) where: Base-Base interactions energy: -127.705 where: short stacking energy: -71.957 Base-Backbone interact. energy: -1.362 local terms energy: -141.176328 where: bonds (distance) C4'-P energy: -43.055 bonds (distance) P-C4' energy: -35.231 flat angles C4'-P-C4' energy: -38.803 flat angles P-C4'-P energy: -16.726 tors. eta vs tors. theta energy: -7.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -192.362269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.362269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.362269 (E_RNA) where: Base-Base interactions energy: -66.223 where: short stacking energy: -58.294 Base-Backbone interact. energy: -0.391 local terms energy: -125.747388 where: bonds (distance) C4'-P energy: -37.548 bonds (distance) P-C4' energy: -37.093 flat angles C4'-P-C4' energy: -32.603 flat angles P-C4'-P energy: -16.811 tors. eta vs tors. theta energy: -1.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -232.452209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.452209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.452209 (E_RNA) where: Base-Base interactions energy: -119.478 where: short stacking energy: -68.513 Base-Backbone interact. energy: 0.228 local terms energy: -113.201805 where: bonds (distance) C4'-P energy: -31.596 bonds (distance) P-C4' energy: -38.827 flat angles C4'-P-C4' energy: -28.797 flat angles P-C4'-P energy: -13.785 tors. eta vs tors. theta energy: -0.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -739.282192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.282192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.282192 (E_RNA) where: Base-Base interactions energy: -497.495 where: short stacking energy: -222.270 Base-Backbone interact. energy: -1.255 local terms energy: -240.531812 where: bonds (distance) C4'-P energy: -43.386 bonds (distance) P-C4' energy: -48.680 flat angles C4'-P-C4' energy: -43.835 flat angles P-C4'-P energy: -34.434 tors. eta vs tors. theta energy: -70.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -693.105581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.105581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.105581 (E_RNA) where: Base-Base interactions energy: -471.322 where: short stacking energy: -205.026 Base-Backbone interact. energy: -0.010 local terms energy: -221.773861 where: bonds (distance) C4'-P energy: -36.799 bonds (distance) P-C4' energy: -36.020 flat angles C4'-P-C4' energy: -49.178 flat angles P-C4'-P energy: -35.228 tors. eta vs tors. theta energy: -64.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -695.953467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.953467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.953467 (E_RNA) where: Base-Base interactions energy: -465.116 where: short stacking energy: -192.459 Base-Backbone interact. energy: -0.154 local terms energy: -230.683579 where: bonds (distance) C4'-P energy: -40.398 bonds (distance) P-C4' energy: -40.958 flat angles C4'-P-C4' energy: -49.716 flat angles P-C4'-P energy: -36.892 tors. eta vs tors. theta energy: -62.720 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: 1 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -632.648260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.648260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.648260 (E_RNA) where: Base-Base interactions energy: -431.391 where: short stacking energy: -179.168 Base-Backbone interact. energy: -0.745 local terms energy: -200.512333 where: bonds (distance) C4'-P energy: -37.112 bonds (distance) P-C4' energy: -40.756 flat angles C4'-P-C4' energy: -40.523 flat angles P-C4'-P energy: -33.352 tors. eta vs tors. theta energy: -48.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -632.004173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.004173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.004173 (E_RNA) where: Base-Base interactions energy: -427.738 where: short stacking energy: -179.525 Base-Backbone interact. energy: 0.116 local terms energy: -204.382836 where: bonds (distance) C4'-P energy: -39.531 bonds (distance) P-C4' energy: -41.283 flat angles C4'-P-C4' energy: -41.999 flat angles P-C4'-P energy: -28.067 tors. eta vs tors. theta energy: -53.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -420.300203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.300203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.300203 (E_RNA) where: Base-Base interactions energy: -271.912 where: short stacking energy: -136.747 Base-Backbone interact. energy: 1.622 local terms energy: -150.009805 where: bonds (distance) C4'-P energy: -24.973 bonds (distance) P-C4' energy: -40.961 flat angles C4'-P-C4' energy: -31.762 flat angles P-C4'-P energy: -23.478 tors. eta vs tors. theta energy: -28.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -293.767643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.767643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.767643 (E_RNA) where: Base-Base interactions energy: -142.585 where: short stacking energy: -93.463 Base-Backbone interact. energy: -0.154 local terms energy: -151.028563 where: bonds (distance) C4'-P energy: -38.835 bonds (distance) P-C4' energy: -39.898 flat angles C4'-P-C4' energy: -38.743 flat angles P-C4'-P energy: -22.014 tors. eta vs tors. theta energy: -11.538 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: 10 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -273.329262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.329262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.329262 (E_RNA) where: Base-Base interactions energy: -132.735 where: short stacking energy: -93.341 Base-Backbone interact. energy: -0.498 local terms energy: -140.096638 where: bonds (distance) C4'-P energy: -33.196 bonds (distance) P-C4' energy: -35.448 flat angles C4'-P-C4' energy: -34.201 flat angles P-C4'-P energy: -25.642 tors. eta vs tors. theta energy: -11.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -223.033089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.033089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.033089 (E_RNA) where: Base-Base interactions energy: -106.036 where: short stacking energy: -56.012 Base-Backbone interact. energy: -1.865 local terms energy: -115.131647 where: bonds (distance) C4'-P energy: -33.896 bonds (distance) P-C4' energy: -34.941 flat angles C4'-P-C4' energy: -33.409 flat angles P-C4'-P energy: -21.275 tors. eta vs tors. theta energy: 8.388 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: 10, replica: 7 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -175.661943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.661943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.661943 (E_RNA) where: Base-Base interactions energy: -62.684 where: short stacking energy: -54.610 Base-Backbone interact. energy: -0.662 local terms energy: -112.316320 where: bonds (distance) C4'-P energy: -32.557 bonds (distance) P-C4' energy: -41.165 flat angles C4'-P-C4' energy: -33.517 flat angles P-C4'-P energy: -7.146 tors. eta vs tors. theta energy: 2.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -761.834806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.834806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.834806 (E_RNA) where: Base-Base interactions energy: -521.472 where: short stacking energy: -230.792 Base-Backbone interact. energy: 0.200 local terms energy: -240.562955 where: bonds (distance) C4'-P energy: -42.627 bonds (distance) P-C4' energy: -46.414 flat angles C4'-P-C4' energy: -40.510 flat angles P-C4'-P energy: -38.900 tors. eta vs tors. theta energy: -72.113 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: 6 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -706.715565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.715565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.715565 (E_RNA) where: Base-Base interactions energy: -468.466 where: short stacking energy: -196.002 Base-Backbone interact. energy: -0.141 local terms energy: -238.109043 where: bonds (distance) C4'-P energy: -46.121 bonds (distance) P-C4' energy: -45.064 flat angles C4'-P-C4' energy: -46.146 flat angles P-C4'-P energy: -33.870 tors. eta vs tors. theta energy: -66.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -667.226961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.226961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.226961 (E_RNA) where: Base-Base interactions energy: -459.055 where: short stacking energy: -186.149 Base-Backbone interact. energy: -0.154 local terms energy: -208.017861 where: bonds (distance) C4'-P energy: -38.833 bonds (distance) P-C4' energy: -37.737 flat angles C4'-P-C4' energy: -49.035 flat angles P-C4'-P energy: -29.722 tors. eta vs tors. theta energy: -52.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -647.607174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.607174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.607174 (E_RNA) where: Base-Base interactions energy: -450.742 where: short stacking energy: -195.951 Base-Backbone interact. energy: -0.356 local terms energy: -196.509682 where: bonds (distance) C4'-P energy: -25.878 bonds (distance) P-C4' energy: -38.567 flat angles C4'-P-C4' energy: -38.597 flat angles P-C4'-P energy: -32.023 tors. eta vs tors. theta energy: -61.444 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: 5, replica: 1 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -620.612528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.612528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.612528 (E_RNA) where: Base-Base interactions energy: -421.276 where: short stacking energy: -182.155 Base-Backbone interact. energy: -0.354 local terms energy: -198.983219 where: bonds (distance) C4'-P energy: -40.483 bonds (distance) P-C4' energy: -34.042 flat angles C4'-P-C4' energy: -39.551 flat angles P-C4'-P energy: -27.152 tors. eta vs tors. theta energy: -57.755 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: 6, replica: 8 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -433.698419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.698419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.698419 (E_RNA) where: Base-Base interactions energy: -270.227 where: short stacking energy: -130.720 Base-Backbone interact. energy: -0.395 local terms energy: -163.076522 where: bonds (distance) C4'-P energy: -19.912 bonds (distance) P-C4' energy: -44.365 flat angles C4'-P-C4' energy: -35.491 flat angles P-C4'-P energy: -29.150 tors. eta vs tors. theta energy: -34.159 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: 4 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -284.461078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.461078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.461078 (E_RNA) where: Base-Base interactions energy: -141.529 where: short stacking energy: -96.920 Base-Backbone interact. energy: 1.058 local terms energy: -143.989776 where: bonds (distance) C4'-P energy: -30.106 bonds (distance) P-C4' energy: -33.718 flat angles C4'-P-C4' energy: -42.531 flat angles P-C4'-P energy: -27.444 tors. eta vs tors. theta energy: -10.190 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: 8, replica: 2 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -240.514399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.514399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.514399 (E_RNA) where: Base-Base interactions energy: -98.889 where: short stacking energy: -67.764 Base-Backbone interact. energy: 1.688 local terms energy: -143.313886 where: bonds (distance) C4'-P energy: -39.419 bonds (distance) P-C4' energy: -34.339 flat angles C4'-P-C4' energy: -36.000 flat angles P-C4'-P energy: -25.037 tors. eta vs tors. theta energy: -8.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -253.971968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.971968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.971968 (E_RNA) where: Base-Base interactions energy: -127.422 where: short stacking energy: -76.391 Base-Backbone interact. energy: -0.595 local terms energy: -125.954900 where: bonds (distance) C4'-P energy: -32.526 bonds (distance) P-C4' energy: -28.363 flat angles C4'-P-C4' energy: -35.899 flat angles P-C4'-P energy: -26.524 tors. eta vs tors. theta energy: -2.643 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: 7 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -191.967071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.967071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.967071 (E_RNA) where: Base-Base interactions energy: -72.114 where: short stacking energy: -61.924 Base-Backbone interact. energy: 1.641 local terms energy: -121.494745 where: bonds (distance) C4'-P energy: -36.838 bonds (distance) P-C4' energy: -34.189 flat angles C4'-P-C4' energy: -31.100 flat angles P-C4'-P energy: -20.873 tors. eta vs tors. theta energy: 1.505 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: 5 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -732.389251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.389251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.389251 (E_RNA) where: Base-Base interactions energy: -502.537 where: short stacking energy: -208.174 Base-Backbone interact. energy: -2.084 local terms energy: -227.768360 where: bonds (distance) C4'-P energy: -40.988 bonds (distance) P-C4' energy: -37.666 flat angles C4'-P-C4' energy: -49.310 flat angles P-C4'-P energy: -37.035 tors. eta vs tors. theta energy: -62.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -701.414663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.414663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.414663 (E_RNA) where: Base-Base interactions energy: -486.623 where: short stacking energy: -206.299 Base-Backbone interact. energy: 0.200 local terms energy: -214.991513 where: bonds (distance) C4'-P energy: -36.800 bonds (distance) P-C4' energy: -35.977 flat angles C4'-P-C4' energy: -50.413 flat angles P-C4'-P energy: -31.038 tors. eta vs tors. theta energy: -60.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -686.185726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.185726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.185726 (E_RNA) where: Base-Base interactions energy: -463.942 where: short stacking energy: -196.162 Base-Backbone interact. energy: -0.789 local terms energy: -221.455217 where: bonds (distance) C4'-P energy: -39.825 bonds (distance) P-C4' energy: -46.111 flat angles C4'-P-C4' energy: -44.754 flat angles P-C4'-P energy: -29.138 tors. eta vs tors. theta energy: -61.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -647.901959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.901959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.901959 (E_RNA) where: Base-Base interactions energy: -450.487 where: short stacking energy: -198.868 Base-Backbone interact. energy: -0.731 local terms energy: -196.684889 where: bonds (distance) C4'-P energy: -38.042 bonds (distance) P-C4' energy: -29.583 flat angles C4'-P-C4' energy: -48.921 flat angles P-C4'-P energy: -22.996 tors. eta vs tors. theta energy: -57.143 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: 5, replica: 1 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -634.489299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.489299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.489299 (E_RNA) where: Base-Base interactions energy: -426.516 where: short stacking energy: -182.621 Base-Backbone interact. energy: -0.244 local terms energy: -207.728645 where: bonds (distance) C4'-P energy: -24.934 bonds (distance) P-C4' energy: -40.278 flat angles C4'-P-C4' energy: -49.186 flat angles P-C4'-P energy: -34.054 tors. eta vs tors. theta energy: -59.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -437.218655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.218655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.218655 (E_RNA) where: Base-Base interactions energy: -263.504 where: short stacking energy: -127.383 Base-Backbone interact. energy: -0.325 local terms energy: -173.390124 where: bonds (distance) C4'-P energy: -29.844 bonds (distance) P-C4' energy: -37.787 flat angles C4'-P-C4' energy: -41.521 flat angles P-C4'-P energy: -32.105 tors. eta vs tors. theta energy: -32.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -222.716370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.716370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.716370 (E_RNA) where: Base-Base interactions energy: -97.442 where: short stacking energy: -79.672 Base-Backbone interact. energy: -0.041 local terms energy: -125.233388 where: bonds (distance) C4'-P energy: -38.818 bonds (distance) P-C4' energy: -35.477 flat angles C4'-P-C4' energy: -24.290 flat angles P-C4'-P energy: -24.018 tors. eta vs tors. theta energy: -2.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -283.764705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.764705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.764705 (E_RNA) where: Base-Base interactions energy: -132.128 where: short stacking energy: -82.449 Base-Backbone interact. energy: -0.214 local terms energy: -151.423180 where: bonds (distance) C4'-P energy: -42.032 bonds (distance) P-C4' energy: -31.925 flat angles C4'-P-C4' energy: -37.081 flat angles P-C4'-P energy: -30.544 tors. eta vs tors. theta energy: -9.841 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: 7 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -194.583444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.583444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.583444 (E_RNA) where: Base-Base interactions energy: -69.234 where: short stacking energy: -48.494 Base-Backbone interact. energy: -0.472 local terms energy: -124.878246 where: bonds (distance) C4'-P energy: -34.097 bonds (distance) P-C4' energy: -34.743 flat angles C4'-P-C4' energy: -34.863 flat angles P-C4'-P energy: -22.460 tors. eta vs tors. theta energy: 1.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -253.078888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.078888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.078888 (E_RNA) where: Base-Base interactions energy: -118.445 where: short stacking energy: -75.631 Base-Backbone interact. energy: 0.598 local terms energy: -135.232358 where: bonds (distance) C4'-P energy: -42.581 bonds (distance) P-C4' energy: -36.662 flat angles C4'-P-C4' energy: -34.894 flat angles P-C4'-P energy: -14.042 tors. eta vs tors. theta energy: -7.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -732.605807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.605807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.605807 (E_RNA) where: Base-Base interactions energy: -508.809 where: short stacking energy: -212.002 Base-Backbone interact. energy: -0.784 local terms energy: -223.013349 where: bonds (distance) C4'-P energy: -43.352 bonds (distance) P-C4' energy: -31.469 flat angles C4'-P-C4' energy: -46.270 flat angles P-C4'-P energy: -31.986 tors. eta vs tors. theta energy: -69.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -708.333420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.333420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.333420 (E_RNA) where: Base-Base interactions energy: -488.278 where: short stacking energy: -200.935 Base-Backbone interact. energy: -0.266 local terms energy: -219.789481 where: bonds (distance) C4'-P energy: -33.662 bonds (distance) P-C4' energy: -40.976 flat angles C4'-P-C4' energy: -46.895 flat angles P-C4'-P energy: -29.707 tors. eta vs tors. theta energy: -68.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -683.173362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.173362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.173362 (E_RNA) where: Base-Base interactions energy: -471.525 where: short stacking energy: -193.229 Base-Backbone interact. energy: -0.189 local terms energy: -211.458899 where: bonds (distance) C4'-P energy: -36.447 bonds (distance) P-C4' energy: -39.122 flat angles C4'-P-C4' energy: -45.355 flat angles P-C4'-P energy: -32.840 tors. eta vs tors. theta energy: -57.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -641.006288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.006288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.006288 (E_RNA) where: Base-Base interactions energy: -441.613 where: short stacking energy: -187.359 Base-Backbone interact. energy: -0.717 local terms energy: -198.677057 where: bonds (distance) C4'-P energy: -37.127 bonds (distance) P-C4' energy: -35.094 flat angles C4'-P-C4' energy: -47.723 flat angles P-C4'-P energy: -24.167 tors. eta vs tors. theta energy: -54.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -646.682943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.682943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.682943 (E_RNA) where: Base-Base interactions energy: -443.808 where: short stacking energy: -172.657 Base-Backbone interact. energy: -1.287 local terms energy: -201.587431 where: bonds (distance) C4'-P energy: -40.022 bonds (distance) P-C4' energy: -36.967 flat angles C4'-P-C4' energy: -42.639 flat angles P-C4'-P energy: -33.654 tors. eta vs tors. theta energy: -48.305 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: 8 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -438.084137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.084137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.084137 (E_RNA) where: Base-Base interactions energy: -273.392 where: short stacking energy: -132.464 Base-Backbone interact. energy: 0.212 local terms energy: -164.904411 where: bonds (distance) C4'-P energy: -32.575 bonds (distance) P-C4' energy: -36.334 flat angles C4'-P-C4' energy: -30.643 flat angles P-C4'-P energy: -30.251 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: 2 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -250.063305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.063305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.063305 (E_RNA) where: Base-Base interactions energy: -107.176 where: short stacking energy: -58.603 Base-Backbone interact. energy: -0.313 local terms energy: -142.573883 where: bonds (distance) C4'-P energy: -41.673 bonds (distance) P-C4' energy: -38.400 flat angles C4'-P-C4' energy: -39.827 flat angles P-C4'-P energy: -16.246 tors. eta vs tors. theta energy: -6.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -276.534503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.534503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.534503 (E_RNA) where: Base-Base interactions energy: -136.596 where: short stacking energy: -66.518 Base-Backbone interact. energy: -1.420 local terms energy: -138.517885 where: bonds (distance) C4'-P energy: -41.787 bonds (distance) P-C4' energy: -36.113 flat angles C4'-P-C4' energy: -29.177 flat angles P-C4'-P energy: -27.120 tors. eta vs tors. theta energy: -4.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -205.625858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.625858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.625858 (E_RNA) where: Base-Base interactions energy: -75.232 where: short stacking energy: -70.449 Base-Backbone interact. energy: -0.416 local terms energy: -129.977629 where: bonds (distance) C4'-P energy: -30.409 bonds (distance) P-C4' energy: -36.966 flat angles C4'-P-C4' energy: -33.740 flat angles P-C4'-P energy: -18.251 tors. eta vs tors. theta energy: -10.612 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: 319 Temperature: 1.350000 Total energy: -250.893199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.893199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.893199 (E_RNA) where: Base-Base interactions energy: -115.560 where: short stacking energy: -72.593 Base-Backbone interact. energy: 1.685 local terms energy: -137.018913 where: bonds (distance) C4'-P energy: -31.848 bonds (distance) P-C4' energy: -41.107 flat angles C4'-P-C4' energy: -34.037 flat angles P-C4'-P energy: -22.929 tors. eta vs tors. theta energy: -7.099 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: 320 Temperature: 0.900000 Total energy: -732.469466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.469466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.469466 (E_RNA) where: Base-Base interactions energy: -515.077 where: short stacking energy: -217.806 Base-Backbone interact. energy: 0.085 local terms energy: -217.477234 where: bonds (distance) C4'-P energy: -37.571 bonds (distance) P-C4' energy: -40.159 flat angles C4'-P-C4' energy: -43.575 flat angles P-C4'-P energy: -30.129 tors. eta vs tors. theta energy: -66.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -711.881380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.881380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.881380 (E_RNA) where: Base-Base interactions energy: -479.638 where: short stacking energy: -211.340 Base-Backbone interact. energy: 1.539 local terms energy: -233.783025 where: bonds (distance) C4'-P energy: -39.524 bonds (distance) P-C4' energy: -36.592 flat angles C4'-P-C4' energy: -53.991 flat angles P-C4'-P energy: -35.419 tors. eta vs tors. theta energy: -68.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -660.028486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.028486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.028486 (E_RNA) where: Base-Base interactions energy: -445.248 where: short stacking energy: -187.498 Base-Backbone interact. energy: 0.593 local terms energy: -215.373389 where: bonds (distance) C4'-P energy: -43.534 bonds (distance) P-C4' energy: -40.765 flat angles C4'-P-C4' energy: -46.180 flat angles P-C4'-P energy: -26.037 tors. eta vs tors. theta energy: -58.857 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: 320 Temperature: 1.050000 Total energy: -630.843677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.843677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.843677 (E_RNA) where: Base-Base interactions energy: -426.029 where: short stacking energy: -180.405 Base-Backbone interact. energy: -0.230 local terms energy: -204.584947 where: bonds (distance) C4'-P energy: -38.196 bonds (distance) P-C4' energy: -42.513 flat angles C4'-P-C4' energy: -43.404 flat angles P-C4'-P energy: -25.807 tors. eta vs tors. theta energy: -54.666 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: 5, replica: 1 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -626.009463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.009463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.009463 (E_RNA) where: Base-Base interactions energy: -427.242 where: short stacking energy: -164.752 Base-Backbone interact. energy: -1.617 local terms energy: -197.150252 where: bonds (distance) C4'-P energy: -36.703 bonds (distance) P-C4' energy: -38.246 flat angles C4'-P-C4' energy: -45.649 flat angles P-C4'-P energy: -28.154 tors. eta vs tors. theta energy: -48.398 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: 320 Temperature: 1.150000 Total energy: -480.264504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.264504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.264504 (E_RNA) where: Base-Base interactions energy: -300.150 where: short stacking energy: -136.663 Base-Backbone interact. energy: 0.155 local terms energy: -180.268946 where: bonds (distance) C4'-P energy: -37.575 bonds (distance) P-C4' energy: -41.139 flat angles C4'-P-C4' energy: -35.761 flat angles P-C4'-P energy: -27.024 tors. eta vs tors. theta energy: -38.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -279.178168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.178168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.178168 (E_RNA) where: Base-Base interactions energy: -133.005 where: short stacking energy: -72.975 Base-Backbone interact. energy: -0.434 local terms energy: -145.738999 where: bonds (distance) C4'-P energy: -29.134 bonds (distance) P-C4' energy: -37.750 flat angles C4'-P-C4' energy: -34.845 flat angles P-C4'-P energy: -29.527 tors. eta vs tors. theta energy: -14.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -202.687708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.687708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.687708 (E_RNA) where: Base-Base interactions energy: -81.225 where: short stacking energy: -63.139 Base-Backbone interact. energy: -0.458 local terms energy: -121.005416 where: bonds (distance) C4'-P energy: -39.683 bonds (distance) P-C4' energy: -32.515 flat angles C4'-P-C4' energy: -30.205 flat angles P-C4'-P energy: -14.096 tors. eta vs tors. theta energy: -4.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -264.135525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.135525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.135525 (E_RNA) where: Base-Base interactions energy: -137.437 where: short stacking energy: -72.678 Base-Backbone interact. energy: 0.183 local terms energy: -126.881059 where: bonds (distance) C4'-P energy: -40.386 bonds (distance) P-C4' energy: -42.480 flat angles C4'-P-C4' energy: -23.978 flat angles P-C4'-P energy: -18.322 tors. eta vs tors. theta energy: -1.715 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: 7 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -179.248106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.248106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.248106 (E_RNA) where: Base-Base interactions energy: -67.550 where: short stacking energy: -58.627 Base-Backbone interact. energy: -1.392 local terms energy: -110.306740 where: bonds (distance) C4'-P energy: -43.198 bonds (distance) P-C4' energy: -38.359 flat angles C4'-P-C4' energy: -19.560 flat angles P-C4'-P energy: -6.021 tors. eta vs tors. theta energy: -3.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -738.760967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.760967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.760967 (E_RNA) where: Base-Base interactions energy: -499.829 where: short stacking energy: -223.246 Base-Backbone interact. energy: -0.905 local terms energy: -238.027597 where: bonds (distance) C4'-P energy: -40.626 bonds (distance) P-C4' energy: -42.546 flat angles C4'-P-C4' energy: -51.806 flat angles P-C4'-P energy: -36.773 tors. eta vs tors. theta energy: -66.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -700.548117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.548117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.548117 (E_RNA) where: Base-Base interactions energy: -487.825 where: short stacking energy: -199.153 Base-Backbone interact. energy: 0.341 local terms energy: -213.063407 where: bonds (distance) C4'-P energy: -41.160 bonds (distance) P-C4' energy: -35.362 flat angles C4'-P-C4' energy: -48.079 flat angles P-C4'-P energy: -27.309 tors. eta vs tors. theta energy: -61.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -656.537918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.537918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.537918 (E_RNA) where: Base-Base interactions energy: -438.216 where: short stacking energy: -177.790 Base-Backbone interact. energy: -0.694 local terms energy: -217.628108 where: bonds (distance) C4'-P energy: -37.923 bonds (distance) P-C4' energy: -48.079 flat angles C4'-P-C4' energy: -44.851 flat angles P-C4'-P energy: -33.784 tors. eta vs tors. theta energy: -52.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -648.284067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.284067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.284067 (E_RNA) where: Base-Base interactions energy: -453.880 where: short stacking energy: -190.304 Base-Backbone interact. energy: 3.160 local terms energy: -197.563690 where: bonds (distance) C4'-P energy: -35.653 bonds (distance) P-C4' energy: -40.825 flat angles C4'-P-C4' energy: -39.218 flat angles P-C4'-P energy: -29.769 tors. eta vs tors. theta energy: -52.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -654.694825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.694825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.694825 (E_RNA) where: Base-Base interactions energy: -442.337 where: short stacking energy: -193.431 Base-Backbone interact. energy: -0.128 local terms energy: -212.229930 where: bonds (distance) C4'-P energy: -39.685 bonds (distance) P-C4' energy: -40.786 flat angles C4'-P-C4' energy: -46.960 flat angles P-C4'-P energy: -25.889 tors. eta vs tors. theta energy: -58.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -467.022172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.022172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.022172 (E_RNA) where: Base-Base interactions energy: -294.469 where: short stacking energy: -138.794 Base-Backbone interact. energy: 3.146 local terms energy: -175.699654 where: bonds (distance) C4'-P energy: -33.289 bonds (distance) P-C4' energy: -37.808 flat angles C4'-P-C4' energy: -41.079 flat angles P-C4'-P energy: -28.168 tors. eta vs tors. theta energy: -35.355 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: 7, replica: 4 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -302.976234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.976234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.976234 (E_RNA) where: Base-Base interactions energy: -158.140 where: short stacking energy: -93.872 Base-Backbone interact. energy: 1.178 local terms energy: -146.014040 where: bonds (distance) C4'-P energy: -32.830 bonds (distance) P-C4' energy: -42.633 flat angles C4'-P-C4' energy: -42.002 flat angles P-C4'-P energy: -8.734 tors. eta vs tors. theta energy: -19.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -281.904147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.904147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.904147 (E_RNA) where: Base-Base interactions energy: -140.329 where: short stacking energy: -86.523 Base-Backbone interact. energy: -0.830 local terms energy: -140.745417 where: bonds (distance) C4'-P energy: -39.503 bonds (distance) P-C4' energy: -37.398 flat angles C4'-P-C4' energy: -35.826 flat angles P-C4'-P energy: -20.488 tors. eta vs tors. theta energy: -7.530 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: 2 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -193.977523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.977523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.977523 (E_RNA) where: Base-Base interactions energy: -73.511 where: short stacking energy: -55.627 Base-Backbone interact. energy: 0.785 local terms energy: -121.251456 where: bonds (distance) C4'-P energy: -34.371 bonds (distance) P-C4' energy: -33.000 flat angles C4'-P-C4' energy: -28.942 flat angles P-C4'-P energy: -22.847 tors. eta vs tors. theta energy: -2.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -183.819441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.819441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.819441 (E_RNA) where: Base-Base interactions energy: -70.425 where: short stacking energy: -42.826 Base-Backbone interact. energy: -1.595 local terms energy: -111.799274 where: bonds (distance) C4'-P energy: -35.625 bonds (distance) P-C4' energy: -33.354 flat angles C4'-P-C4' energy: -38.127 flat angles P-C4'-P energy: -18.123 tors. eta vs tors. theta energy: 13.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -733.358669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.358669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.358669 (E_RNA) where: Base-Base interactions energy: -514.468 where: short stacking energy: -219.429 Base-Backbone interact. energy: 0.235 local terms energy: -219.126357 where: bonds (distance) C4'-P energy: -33.477 bonds (distance) P-C4' energy: -38.899 flat angles C4'-P-C4' energy: -48.591 flat angles P-C4'-P energy: -32.887 tors. eta vs tors. theta energy: -65.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -699.893290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.893290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.893290 (E_RNA) where: Base-Base interactions energy: -463.022 where: short stacking energy: -205.574 Base-Backbone interact. energy: -0.223 local terms energy: -236.648922 where: bonds (distance) C4'-P energy: -41.116 bonds (distance) P-C4' energy: -40.758 flat angles C4'-P-C4' energy: -49.870 flat angles P-C4'-P energy: -36.923 tors. eta vs tors. theta energy: -67.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -672.597229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.597229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.597229 (E_RNA) where: Base-Base interactions energy: -459.466 where: short stacking energy: -184.350 Base-Backbone interact. energy: -0.779 local terms energy: -212.352421 where: bonds (distance) C4'-P energy: -39.858 bonds (distance) P-C4' energy: -41.764 flat angles C4'-P-C4' energy: -43.165 flat angles P-C4'-P energy: -31.162 tors. eta vs tors. theta energy: -56.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -653.631155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.631155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.631155 (E_RNA) where: Base-Base interactions energy: -465.052 where: short stacking energy: -201.295 Base-Backbone interact. energy: 2.616 local terms energy: -191.195551 where: bonds (distance) C4'-P energy: -29.301 bonds (distance) P-C4' energy: -29.119 flat angles C4'-P-C4' energy: -48.257 flat angles P-C4'-P energy: -29.168 tors. eta vs tors. theta energy: -55.351 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: 9 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -627.828714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.828714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.828714 (E_RNA) where: Base-Base interactions energy: -430.482 where: short stacking energy: -173.196 Base-Backbone interact. energy: -0.622 local terms energy: -196.724779 where: bonds (distance) C4'-P energy: -40.895 bonds (distance) P-C4' energy: -39.744 flat angles C4'-P-C4' energy: -34.158 flat angles P-C4'-P energy: -25.259 tors. eta vs tors. theta energy: -56.669 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: 8 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -459.710356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.710356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.710356 (E_RNA) where: Base-Base interactions energy: -302.973 where: short stacking energy: -151.824 Base-Backbone interact. energy: -0.657 local terms energy: -156.079980 where: bonds (distance) C4'-P energy: -41.262 bonds (distance) P-C4' energy: -22.845 flat angles C4'-P-C4' energy: -33.296 flat angles P-C4'-P energy: -21.691 tors. eta vs tors. theta energy: -36.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -285.222513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.222513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.222513 (E_RNA) where: Base-Base interactions energy: -136.904 where: short stacking energy: -81.230 Base-Backbone interact. energy: -0.057 local terms energy: -148.261951 where: bonds (distance) C4'-P energy: -35.519 bonds (distance) P-C4' energy: -29.121 flat angles C4'-P-C4' energy: -42.350 flat angles P-C4'-P energy: -25.949 tors. eta vs tors. theta energy: -15.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -265.085058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.085058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.085058 (E_RNA) where: Base-Base interactions energy: -132.776 where: short stacking energy: -75.820 Base-Backbone interact. energy: -1.077 local terms energy: -131.232587 where: bonds (distance) C4'-P energy: -33.846 bonds (distance) P-C4' energy: -39.193 flat angles C4'-P-C4' energy: -35.989 flat angles P-C4'-P energy: -16.796 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: 9, replica: 7 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -205.521579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.521579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.521579 (E_RNA) where: Base-Base interactions energy: -77.166 where: short stacking energy: -50.248 Base-Backbone interact. energy: -1.371 local terms energy: -126.984939 where: bonds (distance) C4'-P energy: -26.633 bonds (distance) P-C4' energy: -46.709 flat angles C4'-P-C4' energy: -38.886 flat angles P-C4'-P energy: -18.950 tors. eta vs tors. theta energy: 4.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -189.965469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.965469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.965469 (E_RNA) where: Base-Base interactions energy: -67.450 where: short stacking energy: -51.349 Base-Backbone interact. energy: -1.001 local terms energy: -121.514029 where: bonds (distance) C4'-P energy: -35.282 bonds (distance) P-C4' energy: -36.419 flat angles C4'-P-C4' energy: -35.995 flat angles P-C4'-P energy: -11.748 tors. eta vs tors. theta energy: -2.070 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: 5 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -725.332579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.332579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.332579 (E_RNA) where: Base-Base interactions energy: -495.968 where: short stacking energy: -207.275 Base-Backbone interact. energy: -1.673 local terms energy: -227.691376 where: bonds (distance) C4'-P energy: -39.448 bonds (distance) P-C4' energy: -43.462 flat angles C4'-P-C4' energy: -43.141 flat angles P-C4'-P energy: -30.183 tors. eta vs tors. theta energy: -71.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -701.131318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.131318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.131318 (E_RNA) where: Base-Base interactions energy: -474.029 where: short stacking energy: -213.557 Base-Backbone interact. energy: -0.037 local terms energy: -227.065229 where: bonds (distance) C4'-P energy: -33.838 bonds (distance) P-C4' energy: -42.562 flat angles C4'-P-C4' energy: -46.401 flat angles P-C4'-P energy: -36.174 tors. eta vs tors. theta energy: -68.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -689.991579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.991579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.991579 (E_RNA) where: Base-Base interactions energy: -471.969 where: short stacking energy: -209.206 Base-Backbone interact. energy: -0.638 local terms energy: -217.384913 where: bonds (distance) C4'-P energy: -39.740 bonds (distance) P-C4' energy: -38.143 flat angles C4'-P-C4' energy: -45.819 flat angles P-C4'-P energy: -31.038 tors. eta vs tors. theta energy: -62.645 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: 3 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -647.345274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.345274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.345274 (E_RNA) where: Base-Base interactions energy: -436.065 where: short stacking energy: -187.369 Base-Backbone interact. energy: -0.061 local terms energy: -211.219204 where: bonds (distance) C4'-P energy: -41.433 bonds (distance) P-C4' energy: -35.987 flat angles C4'-P-C4' energy: -41.466 flat angles P-C4'-P energy: -32.370 tors. eta vs tors. theta energy: -59.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -602.676747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.676747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.676747 (E_RNA) where: Base-Base interactions energy: -397.632 where: short stacking energy: -180.075 Base-Backbone interact. energy: -1.410 local terms energy: -203.635158 where: bonds (distance) C4'-P energy: -40.160 bonds (distance) P-C4' energy: -29.606 flat angles C4'-P-C4' energy: -40.451 flat angles P-C4'-P energy: -34.522 tors. eta vs tors. theta energy: -58.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -444.084531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.084531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.084531 (E_RNA) where: Base-Base interactions energy: -287.064 where: short stacking energy: -145.416 Base-Backbone interact. energy: -0.114 local terms energy: -156.906009 where: bonds (distance) C4'-P energy: -37.568 bonds (distance) P-C4' energy: -31.920 flat angles C4'-P-C4' energy: -28.919 flat angles P-C4'-P energy: -19.508 tors. eta vs tors. theta energy: -38.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -296.396282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.396282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.396282 (E_RNA) where: Base-Base interactions energy: -153.284 where: short stacking energy: -90.730 Base-Backbone interact. energy: -0.797 local terms energy: -142.315545 where: bonds (distance) C4'-P energy: -35.551 bonds (distance) P-C4' energy: -26.910 flat angles C4'-P-C4' energy: -33.314 flat angles P-C4'-P energy: -27.395 tors. eta vs tors. theta energy: -19.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -268.251163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.251163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.251163 (E_RNA) where: Base-Base interactions energy: -126.202 where: short stacking energy: -85.937 Base-Backbone interact. energy: 3.759 local terms energy: -145.807791 where: bonds (distance) C4'-P energy: -37.257 bonds (distance) P-C4' energy: -40.510 flat angles C4'-P-C4' energy: -30.746 flat angles P-C4'-P energy: -24.204 tors. eta vs tors. theta energy: -13.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -186.930423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.930423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.930423 (E_RNA) where: Base-Base interactions energy: -67.744 where: short stacking energy: -59.899 Base-Backbone interact. energy: -0.509 local terms energy: -118.677598 where: bonds (distance) C4'-P energy: -40.694 bonds (distance) P-C4' energy: -22.804 flat angles C4'-P-C4' energy: -28.513 flat angles P-C4'-P energy: -15.249 tors. eta vs tors. theta energy: -11.418 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: 2 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -183.494177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.494177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.494177 (E_RNA) where: Base-Base interactions energy: -64.601 where: short stacking energy: -63.605 Base-Backbone interact. energy: -1.038 local terms energy: -117.855054 where: bonds (distance) C4'-P energy: -35.926 bonds (distance) P-C4' energy: -41.000 flat angles C4'-P-C4' energy: -36.468 flat angles P-C4'-P energy: -10.545 tors. eta vs tors. theta energy: 6.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -717.076013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.076013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.076013 (E_RNA) where: Base-Base interactions energy: -498.976 where: short stacking energy: -220.765 Base-Backbone interact. energy: -0.719 local terms energy: -217.380823 where: bonds (distance) C4'-P energy: -37.656 bonds (distance) P-C4' energy: -34.840 flat angles C4'-P-C4' energy: -49.648 flat angles P-C4'-P energy: -28.576 tors. eta vs tors. theta energy: -66.661 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: 324 Temperature: 0.950000 Total energy: -716.630533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.630533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.630533 (E_RNA) where: Base-Base interactions energy: -509.014 where: short stacking energy: -209.220 Base-Backbone interact. energy: -0.110 local terms energy: -207.506877 where: bonds (distance) C4'-P energy: -32.829 bonds (distance) P-C4' energy: -38.835 flat angles C4'-P-C4' energy: -40.716 flat angles P-C4'-P energy: -29.705 tors. eta vs tors. theta energy: -65.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -684.320310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.320310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.320310 (E_RNA) where: Base-Base interactions energy: -464.073 where: short stacking energy: -207.865 Base-Backbone interact. energy: -0.965 local terms energy: -219.281775 where: bonds (distance) C4'-P energy: -39.973 bonds (distance) P-C4' energy: -39.969 flat angles C4'-P-C4' energy: -49.488 flat angles P-C4'-P energy: -26.072 tors. eta vs tors. theta energy: -63.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -656.569361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.569361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.569361 (E_RNA) where: Base-Base interactions energy: -462.570 where: short stacking energy: -204.219 Base-Backbone interact. energy: -0.988 local terms energy: -193.011715 where: bonds (distance) C4'-P energy: -34.640 bonds (distance) P-C4' energy: -33.145 flat angles C4'-P-C4' energy: -44.318 flat angles P-C4'-P energy: -22.061 tors. eta vs tors. theta energy: -58.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -622.805449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.805449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.805449 (E_RNA) where: Base-Base interactions energy: -414.459 where: short stacking energy: -171.148 Base-Backbone interact. energy: 0.156 local terms energy: -208.502325 where: bonds (distance) C4'-P energy: -38.532 bonds (distance) P-C4' energy: -36.711 flat angles C4'-P-C4' energy: -45.592 flat angles P-C4'-P energy: -36.375 tors. eta vs tors. theta energy: -51.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -450.876241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.876241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.876241 (E_RNA) where: Base-Base interactions energy: -279.105 where: short stacking energy: -143.861 Base-Backbone interact. energy: 2.766 local terms energy: -174.537150 where: bonds (distance) C4'-P energy: -42.567 bonds (distance) P-C4' energy: -29.022 flat angles C4'-P-C4' energy: -39.854 flat angles P-C4'-P energy: -26.352 tors. eta vs tors. theta energy: -36.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -286.675574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.675574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.675574 (E_RNA) where: Base-Base interactions energy: -134.083 where: short stacking energy: -71.126 Base-Backbone interact. energy: -1.520 local terms energy: -151.072752 where: bonds (distance) C4'-P energy: -38.834 bonds (distance) P-C4' energy: -44.152 flat angles C4'-P-C4' energy: -34.176 flat angles P-C4'-P energy: -24.436 tors. eta vs tors. theta energy: -9.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -255.458575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.458575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.458575 (E_RNA) where: Base-Base interactions energy: -119.940 where: short stacking energy: -80.127 Base-Backbone interact. energy: -0.642 local terms energy: -134.876813 where: bonds (distance) C4'-P energy: -31.427 bonds (distance) P-C4' energy: -32.667 flat angles C4'-P-C4' energy: -29.206 flat angles P-C4'-P energy: -29.031 tors. eta vs tors. theta energy: -12.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -195.650705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.650705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.650705 (E_RNA) where: Base-Base interactions energy: -70.938 where: short stacking energy: -58.454 Base-Backbone interact. energy: 0.044 local terms energy: -124.756305 where: bonds (distance) C4'-P energy: -37.409 bonds (distance) P-C4' energy: -35.104 flat angles C4'-P-C4' energy: -31.906 flat angles P-C4'-P energy: -9.911 tors. eta vs tors. theta energy: -10.427 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: 7 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -174.200240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.200240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.200240 (E_RNA) where: Base-Base interactions energy: -62.598 where: short stacking energy: -47.162 Base-Backbone interact. energy: -0.485 local terms energy: -111.117200 where: bonds (distance) C4'-P energy: -31.217 bonds (distance) P-C4' energy: -36.760 flat angles C4'-P-C4' energy: -29.184 flat angles P-C4'-P energy: -17.264 tors. eta vs tors. theta energy: 3.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -723.211247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.211247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.211247 (E_RNA) where: Base-Base interactions energy: -485.940 where: short stacking energy: -203.618 Base-Backbone interact. energy: -0.874 local terms energy: -236.397020 where: bonds (distance) C4'-P energy: -43.640 bonds (distance) P-C4' energy: -46.799 flat angles C4'-P-C4' energy: -44.400 flat angles P-C4'-P energy: -34.939 tors. eta vs tors. theta energy: -66.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -724.661275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.661275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.661275 (E_RNA) where: Base-Base interactions energy: -483.069 where: short stacking energy: -202.073 Base-Backbone interact. energy: -0.600 local terms energy: -240.992477 where: bonds (distance) C4'-P energy: -45.820 bonds (distance) P-C4' energy: -45.773 flat angles C4'-P-C4' energy: -42.726 flat angles P-C4'-P energy: -34.965 tors. eta vs tors. theta energy: -71.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -677.204372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.204372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.204372 (E_RNA) where: Base-Base interactions energy: -461.199 where: short stacking energy: -196.225 Base-Backbone interact. energy: -1.997 local terms energy: -214.008392 where: bonds (distance) C4'-P energy: -37.074 bonds (distance) P-C4' energy: -44.608 flat angles C4'-P-C4' energy: -38.279 flat angles P-C4'-P energy: -35.630 tors. eta vs tors. theta energy: -58.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -670.885218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.885218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.885218 (E_RNA) where: Base-Base interactions energy: -453.388 where: short stacking energy: -198.888 Base-Backbone interact. energy: -1.635 local terms energy: -215.862250 where: bonds (distance) C4'-P energy: -34.828 bonds (distance) P-C4' energy: -36.575 flat angles C4'-P-C4' energy: -48.711 flat angles P-C4'-P energy: -34.481 tors. eta vs tors. theta energy: -61.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -608.734045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.734045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.734045 (E_RNA) where: Base-Base interactions energy: -411.273 where: short stacking energy: -169.127 Base-Backbone interact. energy: -0.434 local terms energy: -197.026738 where: bonds (distance) C4'-P energy: -27.509 bonds (distance) P-C4' energy: -38.728 flat angles C4'-P-C4' energy: -46.098 flat angles P-C4'-P energy: -26.627 tors. eta vs tors. theta energy: -58.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -480.660235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.660235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.660235 (E_RNA) where: Base-Base interactions energy: -286.118 where: short stacking energy: -131.612 Base-Backbone interact. energy: -0.167 local terms energy: -194.375957 where: bonds (distance) C4'-P energy: -31.287 bonds (distance) P-C4' energy: -43.776 flat angles C4'-P-C4' energy: -41.011 flat angles P-C4'-P energy: -28.025 tors. eta vs tors. theta energy: -50.277 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: 7, replica: 10 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -316.651864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.651864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.651864 (E_RNA) where: Base-Base interactions energy: -169.899 where: short stacking energy: -92.708 Base-Backbone interact. energy: -0.779 local terms energy: -145.973944 where: bonds (distance) C4'-P energy: -45.762 bonds (distance) P-C4' energy: -39.914 flat angles C4'-P-C4' energy: -27.562 flat angles P-C4'-P energy: -15.404 tors. eta vs tors. theta energy: -17.333 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: 325 Temperature: 1.250000 Total energy: -269.571709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.571709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.571709 (E_RNA) where: Base-Base interactions energy: -139.873 where: short stacking energy: -74.963 Base-Backbone interact. energy: 0.881 local terms energy: -130.580579 where: bonds (distance) C4'-P energy: -24.431 bonds (distance) P-C4' energy: -38.663 flat angles C4'-P-C4' energy: -39.486 flat angles P-C4'-P energy: -24.641 tors. eta vs tors. theta energy: -3.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -187.226143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.226143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.226143 (E_RNA) where: Base-Base interactions energy: -64.546 where: short stacking energy: -53.331 Base-Backbone interact. energy: -0.642 local terms energy: -122.037995 where: bonds (distance) C4'-P energy: -41.701 bonds (distance) P-C4' energy: -33.773 flat angles C4'-P-C4' energy: -31.094 flat angles P-C4'-P energy: -16.743 tors. eta vs tors. theta energy: 1.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -181.820356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.820356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.820356 (E_RNA) where: Base-Base interactions energy: -65.316 where: short stacking energy: -51.527 Base-Backbone interact. energy: 0.560 local terms energy: -117.064093 where: bonds (distance) C4'-P energy: -31.580 bonds (distance) P-C4' energy: -46.245 flat angles C4'-P-C4' energy: -25.581 flat angles P-C4'-P energy: -13.219 tors. eta vs tors. theta energy: -0.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -737.547242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.547242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.547242 (E_RNA) where: Base-Base interactions energy: -498.339 where: short stacking energy: -215.933 Base-Backbone interact. energy: -0.462 local terms energy: -238.746085 where: bonds (distance) C4'-P energy: -42.135 bonds (distance) P-C4' energy: -41.613 flat angles C4'-P-C4' energy: -51.627 flat angles P-C4'-P energy: -32.192 tors. eta vs tors. theta energy: -71.179 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: 326 Temperature: 0.950000 Total energy: -721.554319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.554319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.554319 (E_RNA) where: Base-Base interactions energy: -499.928 where: short stacking energy: -199.330 Base-Backbone interact. energy: -0.903 local terms energy: -220.723808 where: bonds (distance) C4'-P energy: -37.318 bonds (distance) P-C4' energy: -37.226 flat angles C4'-P-C4' energy: -45.362 flat angles P-C4'-P energy: -33.849 tors. eta vs tors. theta energy: -66.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -664.267032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.267032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.267032 (E_RNA) where: Base-Base interactions energy: -450.873 where: short stacking energy: -197.396 Base-Backbone interact. energy: -0.108 local terms energy: -213.285380 where: bonds (distance) C4'-P energy: -38.899 bonds (distance) P-C4' energy: -39.782 flat angles C4'-P-C4' energy: -44.611 flat angles P-C4'-P energy: -29.189 tors. eta vs tors. theta energy: -60.804 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: 3 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -663.087546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.087546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.087546 (E_RNA) where: Base-Base interactions energy: -448.065 where: short stacking energy: -193.161 Base-Backbone interact. energy: -0.337 local terms energy: -214.685900 where: bonds (distance) C4'-P energy: -39.348 bonds (distance) P-C4' energy: -44.030 flat angles C4'-P-C4' energy: -40.225 flat angles P-C4'-P energy: -28.108 tors. eta vs tors. theta energy: -62.974 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: 9 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -611.303256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.303256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.303256 (E_RNA) where: Base-Base interactions energy: -407.643 where: short stacking energy: -185.152 Base-Backbone interact. energy: 0.064 local terms energy: -203.724572 where: bonds (distance) C4'-P energy: -41.517 bonds (distance) P-C4' energy: -32.446 flat angles C4'-P-C4' energy: -40.749 flat angles P-C4'-P energy: -30.212 tors. eta vs tors. theta energy: -58.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -465.122544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.122544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.122544 (E_RNA) where: Base-Base interactions energy: -288.494 where: short stacking energy: -133.167 Base-Backbone interact. energy: 3.366 local terms energy: -179.995110 where: bonds (distance) C4'-P energy: -35.212 bonds (distance) P-C4' energy: -34.754 flat angles C4'-P-C4' energy: -43.471 flat angles P-C4'-P energy: -25.065 tors. eta vs tors. theta energy: -41.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -326.445159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.445159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.445159 (E_RNA) where: Base-Base interactions energy: -179.453 where: short stacking energy: -102.352 Base-Backbone interact. energy: 0.358 local terms energy: -147.350125 where: bonds (distance) C4'-P energy: -39.589 bonds (distance) P-C4' energy: -30.173 flat angles C4'-P-C4' energy: -34.395 flat angles P-C4'-P energy: -19.917 tors. eta vs tors. theta energy: -23.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -254.460453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.460453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.460453 (E_RNA) where: Base-Base interactions energy: -135.931 where: short stacking energy: -79.014 Base-Backbone interact. energy: 0.738 local terms energy: -119.267430 where: bonds (distance) C4'-P energy: -29.493 bonds (distance) P-C4' energy: -37.249 flat angles C4'-P-C4' energy: -30.875 flat angles P-C4'-P energy: -22.054 tors. eta vs tors. theta energy: 0.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -206.150131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.150131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.150131 (E_RNA) where: Base-Base interactions energy: -92.425 where: short stacking energy: -59.725 Base-Backbone interact. energy: 1.945 local terms energy: -115.670404 where: bonds (distance) C4'-P energy: -25.898 bonds (distance) P-C4' energy: -38.301 flat angles C4'-P-C4' energy: -27.679 flat angles P-C4'-P energy: -26.226 tors. eta vs tors. theta energy: 2.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -207.769523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.769523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.769523 (E_RNA) where: Base-Base interactions energy: -59.298 where: short stacking energy: -59.704 Base-Backbone interact. energy: -0.587 local terms energy: -147.884244 where: bonds (distance) C4'-P energy: -39.957 bonds (distance) P-C4' energy: -34.742 flat angles C4'-P-C4' energy: -40.498 flat angles P-C4'-P energy: -19.300 tors. eta vs tors. theta energy: -13.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -735.893924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.893924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.893924 (E_RNA) where: Base-Base interactions energy: -510.734 where: short stacking energy: -219.988 Base-Backbone interact. energy: -0.957 local terms energy: -224.203241 where: bonds (distance) C4'-P energy: -37.372 bonds (distance) P-C4' energy: -40.467 flat angles C4'-P-C4' energy: -46.165 flat angles P-C4'-P energy: -29.389 tors. eta vs tors. theta energy: -70.810 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: 327 Temperature: 0.950000 Total energy: -717.964231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.964231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.964231 (E_RNA) where: Base-Base interactions energy: -492.826 where: short stacking energy: -216.431 Base-Backbone interact. energy: -0.245 local terms energy: -224.893327 where: bonds (distance) C4'-P energy: -38.859 bonds (distance) P-C4' energy: -35.020 flat angles C4'-P-C4' energy: -46.352 flat angles P-C4'-P energy: -34.183 tors. eta vs tors. theta energy: -70.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -665.905580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.905580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.905580 (E_RNA) where: Base-Base interactions energy: -440.436 where: short stacking energy: -202.158 Base-Backbone interact. energy: 0.305 local terms energy: -225.774557 where: bonds (distance) C4'-P energy: -41.696 bonds (distance) P-C4' energy: -43.323 flat angles C4'-P-C4' energy: -45.394 flat angles P-C4'-P energy: -31.681 tors. eta vs tors. theta energy: -63.681 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: 327 Temperature: 1.050000 Total energy: -644.787568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.787568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.787568 (E_RNA) where: Base-Base interactions energy: -434.033 where: short stacking energy: -183.732 Base-Backbone interact. energy: -0.880 local terms energy: -209.874519 where: bonds (distance) C4'-P energy: -37.229 bonds (distance) P-C4' energy: -41.053 flat angles C4'-P-C4' energy: -45.085 flat angles P-C4'-P energy: -28.234 tors. eta vs tors. theta energy: -58.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -619.847561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.847561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.847561 (E_RNA) where: Base-Base interactions energy: -423.083 where: short stacking energy: -180.397 Base-Backbone interact. energy: -1.277 local terms energy: -195.487512 where: bonds (distance) C4'-P energy: -38.458 bonds (distance) P-C4' energy: -39.609 flat angles C4'-P-C4' energy: -39.290 flat angles P-C4'-P energy: -26.212 tors. eta vs tors. theta energy: -51.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -475.044249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.044249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.044249 (E_RNA) where: Base-Base interactions energy: -288.777 where: short stacking energy: -133.804 Base-Backbone interact. energy: -0.151 local terms energy: -186.116275 where: bonds (distance) C4'-P energy: -35.071 bonds (distance) P-C4' energy: -37.303 flat angles C4'-P-C4' energy: -42.732 flat angles P-C4'-P energy: -27.788 tors. eta vs tors. theta energy: -43.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -354.740344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.740344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.740344 (E_RNA) where: Base-Base interactions energy: -214.281 where: short stacking energy: -114.361 Base-Backbone interact. energy: 0.518 local terms energy: -140.977620 where: bonds (distance) C4'-P energy: -35.475 bonds (distance) P-C4' energy: -31.693 flat angles C4'-P-C4' energy: -28.412 flat angles P-C4'-P energy: -22.833 tors. eta vs tors. theta energy: -22.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -264.363349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.363349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.363349 (E_RNA) where: Base-Base interactions energy: -135.549 where: short stacking energy: -56.839 Base-Backbone interact. energy: -1.271 local terms energy: -127.543644 where: bonds (distance) C4'-P energy: -35.961 bonds (distance) P-C4' energy: -28.755 flat angles C4'-P-C4' energy: -31.179 flat angles P-C4'-P energy: -26.857 tors. eta vs tors. theta energy: -4.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -214.405722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.405722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.405722 (E_RNA) where: Base-Base interactions energy: -88.710 where: short stacking energy: -52.337 Base-Backbone interact. energy: -0.217 local terms energy: -125.479264 where: bonds (distance) C4'-P energy: -44.357 bonds (distance) P-C4' energy: -30.996 flat angles C4'-P-C4' energy: -30.757 flat angles P-C4'-P energy: -21.534 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: 7 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -179.074440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.074440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.074440 (E_RNA) where: Base-Base interactions energy: -60.863 where: short stacking energy: -47.890 Base-Backbone interact. energy: 0.314 local terms energy: -118.524987 where: bonds (distance) C4'-P energy: -38.409 bonds (distance) P-C4' energy: -33.286 flat angles C4'-P-C4' energy: -32.718 flat angles P-C4'-P energy: -20.386 tors. eta vs tors. theta energy: 6.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -737.767776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.767776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.767776 (E_RNA) where: Base-Base interactions energy: -501.807 where: short stacking energy: -207.688 Base-Backbone interact. energy: 1.213 local terms energy: -237.173426 where: bonds (distance) C4'-P energy: -45.948 bonds (distance) P-C4' energy: -42.266 flat angles C4'-P-C4' energy: -46.149 flat angles P-C4'-P energy: -33.213 tors. eta vs tors. theta energy: -69.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -695.255573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.255573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.255573 (E_RNA) where: Base-Base interactions energy: -467.325 where: short stacking energy: -208.025 Base-Backbone interact. energy: -0.509 local terms energy: -227.421641 where: bonds (distance) C4'-P energy: -39.927 bonds (distance) P-C4' energy: -42.474 flat angles C4'-P-C4' energy: -43.852 flat angles P-C4'-P energy: -36.209 tors. eta vs tors. theta energy: -64.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -664.712461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.712461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.712461 (E_RNA) where: Base-Base interactions energy: -444.755 where: short stacking energy: -189.511 Base-Backbone interact. energy: -0.265 local terms energy: -219.691990 where: bonds (distance) C4'-P energy: -42.547 bonds (distance) P-C4' energy: -42.646 flat angles C4'-P-C4' energy: -44.433 flat angles P-C4'-P energy: -28.283 tors. eta vs tors. theta energy: -61.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -666.714688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.714688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.714688 (E_RNA) where: Base-Base interactions energy: -454.694 where: short stacking energy: -200.827 Base-Backbone interact. energy: -0.691 local terms energy: -211.329559 where: bonds (distance) C4'-P energy: -37.980 bonds (distance) P-C4' energy: -33.807 flat angles C4'-P-C4' energy: -47.552 flat angles P-C4'-P energy: -25.900 tors. eta vs tors. theta energy: -66.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -612.633892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.633892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.633892 (E_RNA) where: Base-Base interactions energy: -410.177 where: short stacking energy: -182.982 Base-Backbone interact. energy: -0.116 local terms energy: -202.340630 where: bonds (distance) C4'-P energy: -37.778 bonds (distance) P-C4' energy: -33.712 flat angles C4'-P-C4' energy: -47.553 flat angles P-C4'-P energy: -27.562 tors. eta vs tors. theta energy: -55.736 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: 8 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -497.507932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.507932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.507932 (E_RNA) where: Base-Base interactions energy: -312.560 where: short stacking energy: -149.582 Base-Backbone interact. energy: -0.902 local terms energy: -184.046546 where: bonds (distance) C4'-P energy: -36.798 bonds (distance) P-C4' energy: -37.539 flat angles C4'-P-C4' energy: -39.426 flat angles P-C4'-P energy: -25.624 tors. eta vs tors. theta energy: -44.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -318.434902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.434902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.434902 (E_RNA) where: Base-Base interactions energy: -184.438 where: short stacking energy: -77.402 Base-Backbone interact. energy: -1.123 local terms energy: -132.873397 where: bonds (distance) C4'-P energy: -32.715 bonds (distance) P-C4' energy: -39.375 flat angles C4'-P-C4' energy: -28.134 flat angles P-C4'-P energy: -26.093 tors. eta vs tors. theta energy: -6.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -298.461690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.461690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.461690 (E_RNA) where: Base-Base interactions energy: -157.454 where: short stacking energy: -83.404 Base-Backbone interact. energy: 1.837 local terms energy: -142.843830 where: bonds (distance) C4'-P energy: -37.452 bonds (distance) P-C4' energy: -41.694 flat angles C4'-P-C4' energy: -26.056 flat angles P-C4'-P energy: -24.002 tors. eta vs tors. theta energy: -13.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -194.754581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.754581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.754581 (E_RNA) where: Base-Base interactions energy: -74.739 where: short stacking energy: -71.010 Base-Backbone interact. energy: -0.341 local terms energy: -119.674385 where: bonds (distance) C4'-P energy: -37.474 bonds (distance) P-C4' energy: -26.341 flat angles C4'-P-C4' energy: -34.963 flat angles P-C4'-P energy: -15.454 tors. eta vs tors. theta energy: -5.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -183.234474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.234474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.234474 (E_RNA) where: Base-Base interactions energy: -76.093 where: short stacking energy: -54.152 Base-Backbone interact. energy: -0.827 local terms energy: -106.314854 where: bonds (distance) C4'-P energy: -24.706 bonds (distance) P-C4' energy: -38.807 flat angles C4'-P-C4' energy: -29.430 flat angles P-C4'-P energy: -15.837 tors. eta vs tors. theta energy: 2.465 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: 1, replica: 5 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -737.328844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.328844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.328844 (E_RNA) where: Base-Base interactions energy: -508.057 where: short stacking energy: -211.340 Base-Backbone interact. energy: -1.196 local terms energy: -228.075641 where: bonds (distance) C4'-P energy: -39.337 bonds (distance) P-C4' energy: -40.674 flat angles C4'-P-C4' energy: -47.731 flat angles P-C4'-P energy: -29.996 tors. eta vs tors. theta energy: -70.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -700.771862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.771862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.771862 (E_RNA) where: Base-Base interactions energy: -484.539 where: short stacking energy: -206.392 Base-Backbone interact. energy: -0.112 local terms energy: -216.120841 where: bonds (distance) C4'-P energy: -36.896 bonds (distance) P-C4' energy: -37.240 flat angles C4'-P-C4' energy: -45.820 flat angles P-C4'-P energy: -32.906 tors. eta vs tors. theta energy: -63.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -657.756725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.756725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.756725 (E_RNA) where: Base-Base interactions energy: -443.957 where: short stacking energy: -191.230 Base-Backbone interact. energy: -1.942 local terms energy: -211.857934 where: bonds (distance) C4'-P energy: -33.776 bonds (distance) P-C4' energy: -41.356 flat angles C4'-P-C4' energy: -46.252 flat angles P-C4'-P energy: -31.846 tors. eta vs tors. theta energy: -58.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -650.179678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.179678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.179678 (E_RNA) where: Base-Base interactions energy: -437.659 where: short stacking energy: -182.179 Base-Backbone interact. energy: 0.515 local terms energy: -213.035006 where: bonds (distance) C4'-P energy: -42.063 bonds (distance) P-C4' energy: -35.504 flat angles C4'-P-C4' energy: -39.627 flat angles P-C4'-P energy: -35.976 tors. eta vs tors. theta energy: -59.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -620.120825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.120825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.120825 (E_RNA) where: Base-Base interactions energy: -422.234 where: short stacking energy: -171.556 Base-Backbone interact. energy: -0.733 local terms energy: -197.153720 where: bonds (distance) C4'-P energy: -29.966 bonds (distance) P-C4' energy: -40.064 flat angles C4'-P-C4' energy: -46.476 flat angles P-C4'-P energy: -23.444 tors. eta vs tors. theta energy: -57.204 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: 8 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -494.616617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.616617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.616617 (E_RNA) where: Base-Base interactions energy: -314.247 where: short stacking energy: -144.240 Base-Backbone interact. energy: -2.769 local terms energy: -177.601206 where: bonds (distance) C4'-P energy: -32.578 bonds (distance) P-C4' energy: -35.601 flat angles C4'-P-C4' energy: -39.761 flat angles P-C4'-P energy: -26.897 tors. eta vs tors. theta energy: -42.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -296.106425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.106425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.106425 (E_RNA) where: Base-Base interactions energy: -156.948 where: short stacking energy: -105.258 Base-Backbone interact. energy: 0.878 local terms energy: -140.036056 where: bonds (distance) C4'-P energy: -35.905 bonds (distance) P-C4' energy: -38.603 flat angles C4'-P-C4' energy: -31.446 flat angles P-C4'-P energy: -20.832 tors. eta vs tors. theta energy: -13.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -265.406171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.406171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.406171 (E_RNA) where: Base-Base interactions energy: -126.335 where: short stacking energy: -72.627 Base-Backbone interact. energy: -0.649 local terms energy: -138.422123 where: bonds (distance) C4'-P energy: -36.279 bonds (distance) P-C4' energy: -37.955 flat angles C4'-P-C4' energy: -38.943 flat angles P-C4'-P energy: -17.309 tors. eta vs tors. theta energy: -7.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -180.748458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.748458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.748458 (E_RNA) where: Base-Base interactions energy: -70.905 where: short stacking energy: -44.822 Base-Backbone interact. energy: -1.306 local terms energy: -108.536994 where: bonds (distance) C4'-P energy: -34.159 bonds (distance) P-C4' energy: -38.061 flat angles C4'-P-C4' energy: -25.678 flat angles P-C4'-P energy: -23.828 tors. eta vs tors. theta energy: 13.190 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: 2 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -174.096313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.096313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.096313 (E_RNA) where: Base-Base interactions energy: -64.173 where: short stacking energy: -57.752 Base-Backbone interact. energy: 1.471 local terms energy: -111.393865 where: bonds (distance) C4'-P energy: -25.279 bonds (distance) P-C4' energy: -41.360 flat angles C4'-P-C4' energy: -29.762 flat angles P-C4'-P energy: -18.843 tors. eta vs tors. theta energy: 3.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -748.806099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.806099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.806099 (E_RNA) where: Base-Base interactions energy: -522.861 where: short stacking energy: -218.172 Base-Backbone interact. energy: 2.284 local terms energy: -228.229053 where: bonds (distance) C4'-P energy: -42.933 bonds (distance) P-C4' energy: -38.006 flat angles C4'-P-C4' energy: -47.717 flat angles P-C4'-P energy: -29.800 tors. eta vs tors. theta energy: -69.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -703.497267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.497267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.497267 (E_RNA) where: Base-Base interactions energy: -478.324 where: short stacking energy: -205.422 Base-Backbone interact. energy: -0.244 local terms energy: -224.929874 where: bonds (distance) C4'-P energy: -46.711 bonds (distance) P-C4' energy: -41.773 flat angles C4'-P-C4' energy: -50.083 flat angles P-C4'-P energy: -24.436 tors. eta vs tors. theta energy: -61.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -672.041420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.041420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.041420 (E_RNA) where: Base-Base interactions energy: -461.504 where: short stacking energy: -196.044 Base-Backbone interact. energy: 0.280 local terms energy: -210.816901 where: bonds (distance) C4'-P energy: -36.541 bonds (distance) P-C4' energy: -42.175 flat angles C4'-P-C4' energy: -43.142 flat angles P-C4'-P energy: -31.522 tors. eta vs tors. theta energy: -57.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -653.925513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.925513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.925513 (E_RNA) where: Base-Base interactions energy: -445.834 where: short stacking energy: -199.678 Base-Backbone interact. energy: 0.577 local terms energy: -208.668419 where: bonds (distance) C4'-P energy: -37.912 bonds (distance) P-C4' energy: -41.392 flat angles C4'-P-C4' energy: -45.356 flat angles P-C4'-P energy: -28.671 tors. eta vs tors. theta energy: -55.337 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: 9 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -618.207363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.207363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.207363 (E_RNA) where: Base-Base interactions energy: -405.854 where: short stacking energy: -192.619 Base-Backbone interact. energy: -0.268 local terms energy: -212.084914 where: bonds (distance) C4'-P energy: -34.247 bonds (distance) P-C4' energy: -42.195 flat angles C4'-P-C4' energy: -50.926 flat angles P-C4'-P energy: -27.753 tors. eta vs tors. theta energy: -56.965 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: 6, replica: 8 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -476.287744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.287744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.287744 (E_RNA) where: Base-Base interactions energy: -306.389 where: short stacking energy: -143.602 Base-Backbone interact. energy: -0.591 local terms energy: -169.308449 where: bonds (distance) C4'-P energy: -37.936 bonds (distance) P-C4' energy: -30.106 flat angles C4'-P-C4' energy: -30.795 flat angles P-C4'-P energy: -24.587 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: 7, replica: 10 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -301.815480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.815480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.815480 (E_RNA) where: Base-Base interactions energy: -159.330 where: short stacking energy: -89.717 Base-Backbone interact. energy: -0.117 local terms energy: -142.368226 where: bonds (distance) C4'-P energy: -38.550 bonds (distance) P-C4' energy: -34.234 flat angles C4'-P-C4' energy: -39.002 flat angles P-C4'-P energy: -19.143 tors. eta vs tors. theta energy: -11.440 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: 4 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -256.621894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.621894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.621894 (E_RNA) where: Base-Base interactions energy: -119.557 where: short stacking energy: -73.299 Base-Backbone interact. energy: -1.922 local terms energy: -135.142901 where: bonds (distance) C4'-P energy: -28.292 bonds (distance) P-C4' energy: -32.882 flat angles C4'-P-C4' energy: -37.537 flat angles P-C4'-P energy: -25.223 tors. eta vs tors. theta energy: -11.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -179.884489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.884489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.884489 (E_RNA) where: Base-Base interactions energy: -52.933 where: short stacking energy: -48.850 Base-Backbone interact. energy: 1.934 local terms energy: -128.885235 where: bonds (distance) C4'-P energy: -40.264 bonds (distance) P-C4' energy: -40.712 flat angles C4'-P-C4' energy: -27.344 flat angles P-C4'-P energy: -21.551 tors. eta vs tors. theta energy: 0.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -185.223063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.223063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.223063 (E_RNA) where: Base-Base interactions energy: -60.082 where: short stacking energy: -59.924 Base-Backbone interact. energy: -0.251 local terms energy: -124.889786 where: bonds (distance) C4'-P energy: -35.585 bonds (distance) P-C4' energy: -38.215 flat angles C4'-P-C4' energy: -31.121 flat angles P-C4'-P energy: -19.210 tors. eta vs tors. theta energy: -0.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -737.905096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.905096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.905096 (E_RNA) where: Base-Base interactions energy: -506.847 where: short stacking energy: -213.517 Base-Backbone interact. energy: -1.166 local terms energy: -229.891409 where: bonds (distance) C4'-P energy: -41.767 bonds (distance) P-C4' energy: -41.795 flat angles C4'-P-C4' energy: -44.173 flat angles P-C4'-P energy: -35.025 tors. eta vs tors. theta energy: -67.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -690.494375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.494375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.494375 (E_RNA) where: Base-Base interactions energy: -472.688 where: short stacking energy: -198.893 Base-Backbone interact. energy: -0.198 local terms energy: -217.608361 where: bonds (distance) C4'-P energy: -37.009 bonds (distance) P-C4' energy: -38.393 flat angles C4'-P-C4' energy: -42.991 flat angles P-C4'-P energy: -37.118 tors. eta vs tors. theta energy: -62.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -670.857886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.857886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.857886 (E_RNA) where: Base-Base interactions energy: -453.563 where: short stacking energy: -199.598 Base-Backbone interact. energy: -1.154 local terms energy: -216.140423 where: bonds (distance) C4'-P energy: -45.036 bonds (distance) P-C4' energy: -31.584 flat angles C4'-P-C4' energy: -45.384 flat angles P-C4'-P energy: -36.290 tors. eta vs tors. theta energy: -57.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -648.525976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.525976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.525976 (E_RNA) where: Base-Base interactions energy: -430.115 where: short stacking energy: -173.431 Base-Backbone interact. energy: -0.820 local terms energy: -217.591009 where: bonds (distance) C4'-P energy: -41.038 bonds (distance) P-C4' energy: -43.727 flat angles C4'-P-C4' energy: -45.760 flat angles P-C4'-P energy: -30.777 tors. eta vs tors. theta energy: -56.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -606.978671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.978671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.978671 (E_RNA) where: Base-Base interactions energy: -413.620 where: short stacking energy: -183.366 Base-Backbone interact. energy: -0.355 local terms energy: -193.003553 where: bonds (distance) C4'-P energy: -26.949 bonds (distance) P-C4' energy: -42.724 flat angles C4'-P-C4' energy: -39.257 flat angles P-C4'-P energy: -29.744 tors. eta vs tors. theta energy: -54.329 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: 8 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -461.495906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.495906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.495906 (E_RNA) where: Base-Base interactions energy: -278.707 where: short stacking energy: -132.748 Base-Backbone interact. energy: -0.860 local terms energy: -181.928673 where: bonds (distance) C4'-P energy: -38.638 bonds (distance) P-C4' energy: -39.003 flat angles C4'-P-C4' energy: -38.900 flat angles P-C4'-P energy: -25.322 tors. eta vs tors. theta energy: -40.067 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: 7, replica: 10 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -317.329686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.329686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.329686 (E_RNA) where: Base-Base interactions energy: -169.906 where: short stacking energy: -101.492 Base-Backbone interact. energy: -0.808 local terms energy: -146.615276 where: bonds (distance) C4'-P energy: -40.590 bonds (distance) P-C4' energy: -36.946 flat angles C4'-P-C4' energy: -37.187 flat angles P-C4'-P energy: -21.647 tors. eta vs tors. theta energy: -10.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -207.067655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.067655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.067655 (E_RNA) where: Base-Base interactions energy: -77.249 where: short stacking energy: -74.656 Base-Backbone interact. energy: 0.313 local terms energy: -130.132071 where: bonds (distance) C4'-P energy: -39.698 bonds (distance) P-C4' energy: -33.285 flat angles C4'-P-C4' energy: -30.089 flat angles P-C4'-P energy: -16.920 tors. eta vs tors. theta energy: -10.139 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: 4 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -254.494203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.494203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.494203 (E_RNA) where: Base-Base interactions energy: -124.614 where: short stacking energy: -78.370 Base-Backbone interact. energy: -0.108 local terms energy: -129.772058 where: bonds (distance) C4'-P energy: -29.216 bonds (distance) P-C4' energy: -40.071 flat angles C4'-P-C4' energy: -28.293 flat angles P-C4'-P energy: -25.088 tors. eta vs tors. theta energy: -7.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -174.991786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.991786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.991786 (E_RNA) where: Base-Base interactions energy: -42.673 where: short stacking energy: -36.863 Base-Backbone interact. energy: -1.070 local terms energy: -131.248614 where: bonds (distance) C4'-P energy: -40.652 bonds (distance) P-C4' energy: -42.097 flat angles C4'-P-C4' energy: -34.556 flat angles P-C4'-P energy: -21.702 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: 1, replica: 6 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -719.840765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.840765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.840765 (E_RNA) where: Base-Base interactions energy: -485.979 where: short stacking energy: -218.234 Base-Backbone interact. energy: -0.120 local terms energy: -233.741507 where: bonds (distance) C4'-P energy: -46.819 bonds (distance) P-C4' energy: -42.336 flat angles C4'-P-C4' energy: -42.149 flat angles P-C4'-P energy: -32.006 tors. eta vs tors. theta energy: -70.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -741.774838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.774838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.774838 (E_RNA) where: Base-Base interactions energy: -500.892 where: short stacking energy: -220.613 Base-Backbone interact. energy: -0.737 local terms energy: -240.145787 where: bonds (distance) C4'-P energy: -45.917 bonds (distance) P-C4' energy: -44.573 flat angles C4'-P-C4' energy: -45.138 flat angles P-C4'-P energy: -33.502 tors. eta vs tors. theta energy: -71.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -670.323493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.323493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.323493 (E_RNA) where: Base-Base interactions energy: -468.206 where: short stacking energy: -202.592 Base-Backbone interact. energy: -0.322 local terms energy: -201.796228 where: bonds (distance) C4'-P energy: -31.605 bonds (distance) P-C4' energy: -39.899 flat angles C4'-P-C4' energy: -38.268 flat angles P-C4'-P energy: -28.794 tors. eta vs tors. theta energy: -63.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -634.434981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.434981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.434981 (E_RNA) where: Base-Base interactions energy: -436.292 where: short stacking energy: -191.105 Base-Backbone interact. energy: -0.262 local terms energy: -197.880760 where: bonds (distance) C4'-P energy: -32.362 bonds (distance) P-C4' energy: -44.895 flat angles C4'-P-C4' energy: -40.127 flat angles P-C4'-P energy: -24.984 tors. eta vs tors. theta energy: -55.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -645.735478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.735478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.735478 (E_RNA) where: Base-Base interactions energy: -436.395 where: short stacking energy: -183.865 Base-Backbone interact. energy: -1.851 local terms energy: -207.488780 where: bonds (distance) C4'-P energy: -34.525 bonds (distance) P-C4' energy: -39.023 flat angles C4'-P-C4' energy: -46.709 flat angles P-C4'-P energy: -34.048 tors. eta vs tors. theta energy: -53.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -471.651681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.651681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.651681 (E_RNA) where: Base-Base interactions energy: -302.300 where: short stacking energy: -141.187 Base-Backbone interact. energy: 0.523 local terms energy: -169.874790 where: bonds (distance) C4'-P energy: -37.610 bonds (distance) P-C4' energy: -38.755 flat angles C4'-P-C4' energy: -37.742 flat angles P-C4'-P energy: -21.241 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: 7, replica: 10 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -327.029584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.029584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.029584 (E_RNA) where: Base-Base interactions energy: -171.615 where: short stacking energy: -88.408 Base-Backbone interact. energy: -0.213 local terms energy: -155.201664 where: bonds (distance) C4'-P energy: -45.621 bonds (distance) P-C4' energy: -39.279 flat angles C4'-P-C4' energy: -30.780 flat angles P-C4'-P energy: -23.005 tors. eta vs tors. theta energy: -16.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -205.991948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.991948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.991948 (E_RNA) where: Base-Base interactions energy: -84.332 where: short stacking energy: -69.960 Base-Backbone interact. energy: -2.161 local terms energy: -119.499765 where: bonds (distance) C4'-P energy: -23.293 bonds (distance) P-C4' energy: -33.534 flat angles C4'-P-C4' energy: -34.069 flat angles P-C4'-P energy: -20.441 tors. eta vs tors. theta energy: -8.162 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: 7 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -234.937413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.937413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.937413 (E_RNA) where: Base-Base interactions energy: -106.510 where: short stacking energy: -69.876 Base-Backbone interact. energy: 0.619 local terms energy: -129.046416 where: bonds (distance) C4'-P energy: -28.685 bonds (distance) P-C4' energy: -43.885 flat angles C4'-P-C4' energy: -41.496 flat angles P-C4'-P energy: -15.390 tors. eta vs tors. theta energy: 0.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -183.700945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.700945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.700945 (E_RNA) where: Base-Base interactions energy: -76.817 where: short stacking energy: -60.927 Base-Backbone interact. energy: -0.954 local terms energy: -105.930889 where: bonds (distance) C4'-P energy: -30.410 bonds (distance) P-C4' energy: -31.204 flat angles C4'-P-C4' energy: -19.768 flat angles P-C4'-P energy: -19.948 tors. eta vs tors. theta energy: -4.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -725.137098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.137098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.137098 (E_RNA) where: Base-Base interactions energy: -497.476 where: short stacking energy: -226.128 Base-Backbone interact. energy: 0.096 local terms energy: -227.756936 where: bonds (distance) C4'-P energy: -43.487 bonds (distance) P-C4' energy: -37.721 flat angles C4'-P-C4' energy: -49.693 flat angles P-C4'-P energy: -26.001 tors. eta vs tors. theta energy: -70.855 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: 2, replica: 5 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -728.728274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.728274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.728274 (E_RNA) where: Base-Base interactions energy: -499.024 where: short stacking energy: -209.073 Base-Backbone interact. energy: -1.073 local terms energy: -228.630893 where: bonds (distance) C4'-P energy: -35.561 bonds (distance) P-C4' energy: -42.544 flat angles C4'-P-C4' energy: -47.068 flat angles P-C4'-P energy: -33.580 tors. eta vs tors. theta energy: -69.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -676.381594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.381594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.381594 (E_RNA) where: Base-Base interactions energy: -475.862 where: short stacking energy: -197.936 Base-Backbone interact. energy: -1.812 local terms energy: -198.706884 where: bonds (distance) C4'-P energy: -35.058 bonds (distance) P-C4' energy: -37.570 flat angles C4'-P-C4' energy: -40.570 flat angles P-C4'-P energy: -27.865 tors. eta vs tors. theta energy: -57.643 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: 9 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -644.195978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.195978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.195978 (E_RNA) where: Base-Base interactions energy: -438.398 where: short stacking energy: -199.181 Base-Backbone interact. energy: -0.487 local terms energy: -205.311523 where: bonds (distance) C4'-P energy: -36.242 bonds (distance) P-C4' energy: -39.424 flat angles C4'-P-C4' energy: -41.068 flat angles P-C4'-P energy: -32.208 tors. eta vs tors. theta energy: -56.369 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: 1 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -643.521820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.521820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.521820 (E_RNA) where: Base-Base interactions energy: -443.572 where: short stacking energy: -192.210 Base-Backbone interact. energy: 0.652 local terms energy: -200.601884 where: bonds (distance) C4'-P energy: -39.655 bonds (distance) P-C4' energy: -33.095 flat angles C4'-P-C4' energy: -46.455 flat angles P-C4'-P energy: -24.681 tors. eta vs tors. theta energy: -56.715 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: 8 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -468.837637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.837637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.837637 (E_RNA) where: Base-Base interactions energy: -290.685 where: short stacking energy: -140.742 Base-Backbone interact. energy: -0.972 local terms energy: -177.180279 where: bonds (distance) C4'-P energy: -35.482 bonds (distance) P-C4' energy: -36.459 flat angles C4'-P-C4' energy: -39.175 flat angles P-C4'-P energy: -27.847 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: 7, replica: 10 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -294.252745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.252745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.252745 (E_RNA) where: Base-Base interactions energy: -158.236 where: short stacking energy: -79.582 Base-Backbone interact. energy: -0.696 local terms energy: -135.321077 where: bonds (distance) C4'-P energy: -23.938 bonds (distance) P-C4' energy: -41.310 flat angles C4'-P-C4' energy: -35.824 flat angles P-C4'-P energy: -22.417 tors. eta vs tors. theta energy: -11.832 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: 7 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -274.282991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.282991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.282991 (E_RNA) where: Base-Base interactions energy: -141.369 where: short stacking energy: -69.055 Base-Backbone interact. energy: 0.027 local terms energy: -132.941194 where: bonds (distance) C4'-P energy: -27.822 bonds (distance) P-C4' energy: -43.098 flat angles C4'-P-C4' energy: -33.195 flat angles P-C4'-P energy: -19.285 tors. eta vs tors. theta energy: -9.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -190.001310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.001310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.001310 (E_RNA) where: Base-Base interactions energy: -58.535 where: short stacking energy: -53.555 Base-Backbone interact. energy: 1.846 local terms energy: -133.313067 where: bonds (distance) C4'-P energy: -32.448 bonds (distance) P-C4' energy: -35.956 flat angles C4'-P-C4' energy: -39.736 flat angles P-C4'-P energy: -24.537 tors. eta vs tors. theta energy: -0.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -169.217736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.217736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.217736 (E_RNA) where: Base-Base interactions energy: -59.964 where: short stacking energy: -47.660 Base-Backbone interact. energy: 0.266 local terms energy: -109.519851 where: bonds (distance) C4'-P energy: -34.971 bonds (distance) P-C4' energy: -36.092 flat angles C4'-P-C4' energy: -21.013 flat angles P-C4'-P energy: -26.565 tors. eta vs tors. theta energy: 9.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -743.694027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.694027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.694027 (E_RNA) where: Base-Base interactions energy: -513.416 where: short stacking energy: -206.272 Base-Backbone interact. energy: -1.205 local terms energy: -229.072593 where: bonds (distance) C4'-P energy: -38.894 bonds (distance) P-C4' energy: -47.256 flat angles C4'-P-C4' energy: -46.821 flat angles P-C4'-P energy: -31.456 tors. eta vs tors. theta energy: -64.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -709.917203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.917203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.917203 (E_RNA) where: Base-Base interactions energy: -474.385 where: short stacking energy: -207.957 Base-Backbone interact. energy: -0.490 local terms energy: -235.041569 where: bonds (distance) C4'-P energy: -44.538 bonds (distance) P-C4' energy: -41.545 flat angles C4'-P-C4' energy: -51.549 flat angles P-C4'-P energy: -31.251 tors. eta vs tors. theta energy: -66.159 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: 334 Temperature: 1.000000 Total energy: -666.941231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.941231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.941231 (E_RNA) where: Base-Base interactions energy: -453.606 where: short stacking energy: -197.407 Base-Backbone interact. energy: -0.281 local terms energy: -213.054337 where: bonds (distance) C4'-P energy: -37.828 bonds (distance) P-C4' energy: -41.794 flat angles C4'-P-C4' energy: -47.032 flat angles P-C4'-P energy: -32.324 tors. eta vs tors. theta energy: -54.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -625.058224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.058224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.058224 (E_RNA) where: Base-Base interactions energy: -429.634 where: short stacking energy: -175.576 Base-Backbone interact. energy: -0.040 local terms energy: -195.384772 where: bonds (distance) C4'-P energy: -39.811 bonds (distance) P-C4' energy: -42.493 flat angles C4'-P-C4' energy: -36.204 flat angles P-C4'-P energy: -20.117 tors. eta vs tors. theta energy: -56.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -632.494196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.494196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.494196 (E_RNA) where: Base-Base interactions energy: -432.865 where: short stacking energy: -189.087 Base-Backbone interact. energy: 0.435 local terms energy: -200.064371 where: bonds (distance) C4'-P energy: -31.120 bonds (distance) P-C4' energy: -38.815 flat angles C4'-P-C4' energy: -41.002 flat angles P-C4'-P energy: -33.727 tors. eta vs tors. theta energy: -55.400 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: 334 Temperature: 1.150000 Total energy: -483.000377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.000377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.000377 (E_RNA) where: Base-Base interactions energy: -312.990 where: short stacking energy: -145.286 Base-Backbone interact. energy: 0.125 local terms energy: -170.135098 where: bonds (distance) C4'-P energy: -35.349 bonds (distance) P-C4' energy: -34.339 flat angles C4'-P-C4' energy: -35.389 flat angles P-C4'-P energy: -21.749 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: 7, replica: 10 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -283.958856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.958856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.958856 (E_RNA) where: Base-Base interactions energy: -153.578 where: short stacking energy: -89.707 Base-Backbone interact. energy: 0.907 local terms energy: -131.288209 where: bonds (distance) C4'-P energy: -31.302 bonds (distance) P-C4' energy: -25.371 flat angles C4'-P-C4' energy: -42.926 flat angles P-C4'-P energy: -22.816 tors. eta vs tors. theta energy: -8.873 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: 7 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -278.150661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.150661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.150661 (E_RNA) where: Base-Base interactions energy: -144.769 where: short stacking energy: -91.263 Base-Backbone interact. energy: -0.534 local terms energy: -132.847351 where: bonds (distance) C4'-P energy: -35.987 bonds (distance) P-C4' energy: -34.238 flat angles C4'-P-C4' energy: -35.521 flat angles P-C4'-P energy: -11.340 tors. eta vs tors. theta energy: -15.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -191.390323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.390323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.390323 (E_RNA) where: Base-Base interactions energy: -84.401 where: short stacking energy: -67.784 Base-Backbone interact. energy: 1.426 local terms energy: -108.415119 where: bonds (distance) C4'-P energy: -32.808 bonds (distance) P-C4' energy: -39.049 flat angles C4'-P-C4' energy: -17.178 flat angles P-C4'-P energy: -21.087 tors. eta vs tors. theta energy: 1.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -191.346836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.346836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.346836 (E_RNA) where: Base-Base interactions energy: -73.223 where: short stacking energy: -53.236 Base-Backbone interact. energy: -0.510 local terms energy: -117.614015 where: bonds (distance) C4'-P energy: -37.029 bonds (distance) P-C4' energy: -41.979 flat angles C4'-P-C4' energy: -29.045 flat angles P-C4'-P energy: -10.277 tors. eta vs tors. theta energy: 0.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -739.998509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.998509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.998509 (E_RNA) where: Base-Base interactions energy: -502.632 where: short stacking energy: -224.105 Base-Backbone interact. energy: 0.381 local terms energy: -237.747124 where: bonds (distance) C4'-P energy: -41.710 bonds (distance) P-C4' energy: -49.048 flat angles C4'-P-C4' energy: -48.812 flat angles P-C4'-P energy: -32.800 tors. eta vs tors. theta energy: -65.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -688.716896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.716896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.716896 (E_RNA) where: Base-Base interactions energy: -477.495 where: short stacking energy: -189.624 Base-Backbone interact. energy: 0.578 local terms energy: -211.799945 where: bonds (distance) C4'-P energy: -40.359 bonds (distance) P-C4' energy: -43.295 flat angles C4'-P-C4' energy: -44.214 flat angles P-C4'-P energy: -28.885 tors. eta vs tors. theta energy: -55.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -678.849094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.849094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.849094 (E_RNA) where: Base-Base interactions energy: -470.663 where: short stacking energy: -199.759 Base-Backbone interact. energy: -0.201 local terms energy: -207.985325 where: bonds (distance) C4'-P energy: -39.652 bonds (distance) P-C4' energy: -42.639 flat angles C4'-P-C4' energy: -39.189 flat angles P-C4'-P energy: -27.007 tors. eta vs tors. theta energy: -59.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -649.579043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.579043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.579043 (E_RNA) where: Base-Base interactions energy: -444.130 where: short stacking energy: -182.467 Base-Backbone interact. energy: 0.043 local terms energy: -205.492693 where: bonds (distance) C4'-P energy: -46.544 bonds (distance) P-C4' energy: -32.807 flat angles C4'-P-C4' energy: -43.476 flat angles P-C4'-P energy: -30.087 tors. eta vs tors. theta energy: -52.579 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: 5, replica: 9 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -616.019947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.019947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.019947 (E_RNA) where: Base-Base interactions energy: -416.936 where: short stacking energy: -173.711 Base-Backbone interact. energy: -1.111 local terms energy: -197.973142 where: bonds (distance) C4'-P energy: -39.159 bonds (distance) P-C4' energy: -36.432 flat angles C4'-P-C4' energy: -40.891 flat angles P-C4'-P energy: -32.638 tors. eta vs tors. theta energy: -48.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -491.014937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.014937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.014937 (E_RNA) where: Base-Base interactions energy: -318.235 where: short stacking energy: -150.054 Base-Backbone interact. energy: -0.814 local terms energy: -171.965964 where: bonds (distance) C4'-P energy: -37.524 bonds (distance) P-C4' energy: -31.419 flat angles C4'-P-C4' energy: -34.569 flat angles P-C4'-P energy: -28.042 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: 7, replica: 10 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -270.314520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.314520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.314520 (E_RNA) where: Base-Base interactions energy: -135.349 where: short stacking energy: -91.924 Base-Backbone interact. energy: 0.465 local terms energy: -135.431268 where: bonds (distance) C4'-P energy: -37.437 bonds (distance) P-C4' energy: -34.907 flat angles C4'-P-C4' energy: -38.785 flat angles P-C4'-P energy: -14.811 tors. eta vs tors. theta energy: -9.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -286.959344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.959344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.959344 (E_RNA) where: Base-Base interactions energy: -138.041 where: short stacking energy: -101.859 Base-Backbone interact. energy: -0.034 local terms energy: -148.883953 where: bonds (distance) C4'-P energy: -37.189 bonds (distance) P-C4' energy: -36.899 flat angles C4'-P-C4' energy: -37.372 flat angles P-C4'-P energy: -19.508 tors. eta vs tors. theta energy: -17.916 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: 4 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -196.523032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.523032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.523032 (E_RNA) where: Base-Base interactions energy: -66.408 where: short stacking energy: -55.536 Base-Backbone interact. energy: -1.009 local terms energy: -129.106162 where: bonds (distance) C4'-P energy: -38.851 bonds (distance) P-C4' energy: -37.862 flat angles C4'-P-C4' energy: -37.536 flat angles P-C4'-P energy: -16.644 tors. eta vs tors. theta energy: 1.787 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: 2 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -174.390930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.390930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.390930 (E_RNA) where: Base-Base interactions energy: -68.587 where: short stacking energy: -61.022 Base-Backbone interact. energy: 4.771 local terms energy: -110.575056 where: bonds (distance) C4'-P energy: -32.543 bonds (distance) P-C4' energy: -34.776 flat angles C4'-P-C4' energy: -21.565 flat angles P-C4'-P energy: -16.033 tors. eta vs tors. theta energy: -5.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -716.598722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.598722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.598722 (E_RNA) where: Base-Base interactions energy: -496.257 where: short stacking energy: -210.890 Base-Backbone interact. energy: -1.080 local terms energy: -219.261568 where: bonds (distance) C4'-P energy: -37.386 bonds (distance) P-C4' energy: -31.560 flat angles C4'-P-C4' energy: -49.870 flat angles P-C4'-P energy: -34.385 tors. eta vs tors. theta energy: -66.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -674.715561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.715561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.715561 (E_RNA) where: Base-Base interactions energy: -455.307 where: short stacking energy: -202.671 Base-Backbone interact. energy: -0.204 local terms energy: -219.204761 where: bonds (distance) C4'-P energy: -41.069 bonds (distance) P-C4' energy: -42.709 flat angles C4'-P-C4' energy: -47.878 flat angles P-C4'-P energy: -27.673 tors. eta vs tors. theta energy: -59.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -689.023744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.023744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.023744 (E_RNA) where: Base-Base interactions energy: -469.559 where: short stacking energy: -198.065 Base-Backbone interact. energy: -0.234 local terms energy: -219.230750 where: bonds (distance) C4'-P energy: -42.504 bonds (distance) P-C4' energy: -38.462 flat angles C4'-P-C4' energy: -46.540 flat angles P-C4'-P energy: -30.337 tors. eta vs tors. theta energy: -61.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -623.400505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.400505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.400505 (E_RNA) where: Base-Base interactions energy: -430.478 where: short stacking energy: -186.653 Base-Backbone interact. energy: -1.403 local terms energy: -191.519598 where: bonds (distance) C4'-P energy: -36.604 bonds (distance) P-C4' energy: -36.052 flat angles C4'-P-C4' energy: -35.004 flat angles P-C4'-P energy: -32.718 tors. eta vs tors. theta energy: -51.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -624.303500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.303500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.303500 (E_RNA) where: Base-Base interactions energy: -424.289 where: short stacking energy: -186.961 Base-Backbone interact. energy: -0.413 local terms energy: -199.601506 where: bonds (distance) C4'-P energy: -29.759 bonds (distance) P-C4' energy: -40.741 flat angles C4'-P-C4' energy: -45.175 flat angles P-C4'-P energy: -24.966 tors. eta vs tors. theta energy: -58.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -510.935887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.935887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.935887 (E_RNA) where: Base-Base interactions energy: -327.296 where: short stacking energy: -147.205 Base-Backbone interact. energy: -1.434 local terms energy: -182.205493 where: bonds (distance) C4'-P energy: -37.670 bonds (distance) P-C4' energy: -28.930 flat angles C4'-P-C4' energy: -39.215 flat angles P-C4'-P energy: -32.507 tors. eta vs tors. theta energy: -43.884 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: 7 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -383.126487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.126487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.126487 (E_RNA) where: Base-Base interactions energy: -229.915 where: short stacking energy: -126.249 Base-Backbone interact. energy: 1.008 local terms energy: -154.219142 where: bonds (distance) C4'-P energy: -36.243 bonds (distance) P-C4' energy: -31.814 flat angles C4'-P-C4' energy: -35.884 flat angles P-C4'-P energy: -22.152 tors. eta vs tors. theta energy: -28.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -272.980414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.980414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.980414 (E_RNA) where: Base-Base interactions energy: -149.156 where: short stacking energy: -92.027 Base-Backbone interact. energy: 0.652 local terms energy: -124.476551 where: bonds (distance) C4'-P energy: -31.387 bonds (distance) P-C4' energy: -31.429 flat angles C4'-P-C4' energy: -34.711 flat angles P-C4'-P energy: -18.740 tors. eta vs tors. theta energy: -8.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -191.262704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.262704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.262704 (E_RNA) where: Base-Base interactions energy: -64.486 where: short stacking energy: -54.615 Base-Backbone interact. energy: 3.434 local terms energy: -130.211374 where: bonds (distance) C4'-P energy: -33.004 bonds (distance) P-C4' energy: -39.318 flat angles C4'-P-C4' energy: -31.478 flat angles P-C4'-P energy: -20.171 tors. eta vs tors. theta energy: -6.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -183.476201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.476201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.476201 (E_RNA) where: Base-Base interactions energy: -80.686 where: short stacking energy: -62.568 Base-Backbone interact. energy: 1.949 local terms energy: -104.739736 where: bonds (distance) C4'-P energy: -30.583 bonds (distance) P-C4' energy: -32.959 flat angles C4'-P-C4' energy: -27.436 flat angles P-C4'-P energy: -18.601 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: 337 Temperature: 0.900000 Total energy: -721.407540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.407540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.407540 (E_RNA) where: Base-Base interactions energy: -499.621 where: short stacking energy: -197.787 Base-Backbone interact. energy: -1.427 local terms energy: -220.359445 where: bonds (distance) C4'-P energy: -33.806 bonds (distance) P-C4' energy: -38.029 flat angles C4'-P-C4' energy: -49.246 flat angles P-C4'-P energy: -35.381 tors. eta vs tors. theta energy: -63.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -702.674026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.674026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.674026 (E_RNA) where: Base-Base interactions energy: -493.766 where: short stacking energy: -205.927 Base-Backbone interact. energy: -0.400 local terms energy: -208.507544 where: bonds (distance) C4'-P energy: -39.798 bonds (distance) P-C4' energy: -32.292 flat angles C4'-P-C4' energy: -48.302 flat angles P-C4'-P energy: -28.446 tors. eta vs tors. theta energy: -59.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -664.014921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.014921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.014921 (E_RNA) where: Base-Base interactions energy: -471.653 where: short stacking energy: -195.060 Base-Backbone interact. energy: -0.193 local terms energy: -192.169079 where: bonds (distance) C4'-P energy: -31.055 bonds (distance) P-C4' energy: -34.104 flat angles C4'-P-C4' energy: -48.086 flat angles P-C4'-P energy: -24.247 tors. eta vs tors. theta energy: -54.678 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: 9 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -628.585414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.585414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.585414 (E_RNA) where: Base-Base interactions energy: -435.590 where: short stacking energy: -180.415 Base-Backbone interact. energy: -0.208 local terms energy: -192.787531 where: bonds (distance) C4'-P energy: -41.696 bonds (distance) P-C4' energy: -29.145 flat angles C4'-P-C4' energy: -38.220 flat angles P-C4'-P energy: -30.198 tors. eta vs tors. theta energy: -53.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -601.492999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.492999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.492999 (E_RNA) where: Base-Base interactions energy: -418.271 where: short stacking energy: -184.228 Base-Backbone interact. energy: -0.906 local terms energy: -182.315964 where: bonds (distance) C4'-P energy: -39.506 bonds (distance) P-C4' energy: -23.877 flat angles C4'-P-C4' energy: -43.818 flat angles P-C4'-P energy: -25.355 tors. eta vs tors. theta energy: -49.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -398.534360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.534360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.534360 (E_RNA) where: Base-Base interactions energy: -226.926 where: short stacking energy: -110.501 Base-Backbone interact. energy: -0.340 local terms energy: -171.267970 where: bonds (distance) C4'-P energy: -40.758 bonds (distance) P-C4' energy: -44.719 flat angles C4'-P-C4' energy: -38.394 flat angles P-C4'-P energy: -27.187 tors. eta vs tors. theta energy: -20.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -466.473794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.473794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.473794 (E_RNA) where: Base-Base interactions energy: -296.328 where: short stacking energy: -147.873 Base-Backbone interact. energy: -0.885 local terms energy: -169.260918 where: bonds (distance) C4'-P energy: -36.943 bonds (distance) P-C4' energy: -23.379 flat angles C4'-P-C4' energy: -38.002 flat angles P-C4'-P energy: -25.292 tors. eta vs tors. theta energy: -45.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -309.896560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.896560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.896560 (E_RNA) where: Base-Base interactions energy: -190.272 where: short stacking energy: -91.162 Base-Backbone interact. energy: 4.583 local terms energy: -124.207712 where: bonds (distance) C4'-P energy: -31.847 bonds (distance) P-C4' energy: -37.897 flat angles C4'-P-C4' energy: -28.423 flat angles P-C4'-P energy: -22.116 tors. eta vs tors. theta energy: -3.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -176.907951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.907951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.907951 (E_RNA) where: Base-Base interactions energy: -65.323 where: short stacking energy: -59.185 Base-Backbone interact. energy: -0.662 local terms energy: -110.922560 where: bonds (distance) C4'-P energy: -28.353 bonds (distance) P-C4' energy: -44.461 flat angles C4'-P-C4' energy: -22.565 flat angles P-C4'-P energy: -21.574 tors. eta vs tors. theta energy: 6.030 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: 4 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -173.465721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.465721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.465721 (E_RNA) where: Base-Base interactions energy: -64.044 where: short stacking energy: -40.225 Base-Backbone interact. energy: 0.486 local terms energy: -109.907630 where: bonds (distance) C4'-P energy: -28.496 bonds (distance) P-C4' energy: -32.359 flat angles C4'-P-C4' energy: -32.429 flat angles P-C4'-P energy: -17.299 tors. eta vs tors. theta energy: 0.675 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: 338 Temperature: 0.900000 Total energy: -744.299151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.299151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.299151 (E_RNA) where: Base-Base interactions energy: -507.364 where: short stacking energy: -206.208 Base-Backbone interact. energy: 0.206 local terms energy: -237.141492 where: bonds (distance) C4'-P energy: -46.189 bonds (distance) P-C4' energy: -47.191 flat angles C4'-P-C4' energy: -46.622 flat angles P-C4'-P energy: -30.594 tors. eta vs tors. theta energy: -66.545 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: 6 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -704.863713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.863713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.863713 (E_RNA) where: Base-Base interactions energy: -477.109 where: short stacking energy: -202.500 Base-Backbone interact. energy: -0.048 local terms energy: -227.707051 where: bonds (distance) C4'-P energy: -36.987 bonds (distance) P-C4' energy: -38.795 flat angles C4'-P-C4' energy: -50.593 flat angles P-C4'-P energy: -33.098 tors. eta vs tors. theta energy: -68.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -658.774421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.774421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.774421 (E_RNA) where: Base-Base interactions energy: -451.869 where: short stacking energy: -192.234 Base-Backbone interact. energy: 0.543 local terms energy: -207.448406 where: bonds (distance) C4'-P energy: -41.674 bonds (distance) P-C4' energy: -35.082 flat angles C4'-P-C4' energy: -43.630 flat angles P-C4'-P energy: -27.742 tors. eta vs tors. theta energy: -59.320 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: 9 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -620.644510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.644510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.644510 (E_RNA) where: Base-Base interactions energy: -429.039 where: short stacking energy: -193.560 Base-Backbone interact. energy: 1.175 local terms energy: -192.780287 where: bonds (distance) C4'-P energy: -41.172 bonds (distance) P-C4' energy: -30.333 flat angles C4'-P-C4' energy: -39.518 flat angles P-C4'-P energy: -25.899 tors. eta vs tors. theta energy: -55.857 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: 5, replica: 1 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -607.180133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.180133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.180133 (E_RNA) where: Base-Base interactions energy: -425.048 where: short stacking energy: -173.269 Base-Backbone interact. energy: -0.097 local terms energy: -182.035569 where: bonds (distance) C4'-P energy: -29.332 bonds (distance) P-C4' energy: -33.837 flat angles C4'-P-C4' energy: -33.130 flat angles P-C4'-P energy: -31.538 tors. eta vs tors. theta energy: -54.199 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: 7 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -415.869211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.869211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.869211 (E_RNA) where: Base-Base interactions energy: -250.024 where: short stacking energy: -118.345 Base-Backbone interact. energy: -1.004 local terms energy: -164.841493 where: bonds (distance) C4'-P energy: -39.268 bonds (distance) P-C4' energy: -40.067 flat angles C4'-P-C4' energy: -32.214 flat angles P-C4'-P energy: -23.497 tors. eta vs tors. theta energy: -29.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -428.940340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.940340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.940340 (E_RNA) where: Base-Base interactions energy: -258.504 where: short stacking energy: -117.627 Base-Backbone interact. energy: 1.418 local terms energy: -171.854894 where: bonds (distance) C4'-P energy: -45.340 bonds (distance) P-C4' energy: -37.926 flat angles C4'-P-C4' energy: -37.272 flat angles P-C4'-P energy: -26.513 tors. eta vs tors. theta energy: -24.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -305.892601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.892601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.892601 (E_RNA) where: Base-Base interactions energy: -166.916 where: short stacking energy: -82.729 Base-Backbone interact. energy: -0.469 local terms energy: -138.507429 where: bonds (distance) C4'-P energy: -34.646 bonds (distance) P-C4' energy: -39.436 flat angles C4'-P-C4' energy: -31.008 flat angles P-C4'-P energy: -21.614 tors. eta vs tors. theta energy: -11.803 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: 4 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -205.850900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.850900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.850900 (E_RNA) where: Base-Base interactions energy: -85.364 where: short stacking energy: -58.586 Base-Backbone interact. energy: 0.829 local terms energy: -121.315710 where: bonds (distance) C4'-P energy: -34.895 bonds (distance) P-C4' energy: -42.855 flat angles C4'-P-C4' energy: -31.732 flat angles P-C4'-P energy: -13.424 tors. eta vs tors. theta energy: 1.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -192.233671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.233671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.233671 (E_RNA) where: Base-Base interactions energy: -80.842 where: short stacking energy: -60.306 Base-Backbone interact. energy: -1.554 local terms energy: -109.837669 where: bonds (distance) C4'-P energy: -37.320 bonds (distance) P-C4' energy: -37.200 flat angles C4'-P-C4' energy: -23.189 flat angles P-C4'-P energy: -9.202 tors. eta vs tors. theta energy: -2.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -734.753123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.753123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.753123 (E_RNA) where: Base-Base interactions energy: -510.072 where: short stacking energy: -229.883 Base-Backbone interact. energy: 0.869 local terms energy: -225.550124 where: bonds (distance) C4'-P energy: -45.576 bonds (distance) P-C4' energy: -36.790 flat angles C4'-P-C4' energy: -38.288 flat angles P-C4'-P energy: -35.731 tors. eta vs tors. theta energy: -69.165 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: 2, replica: 6 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -690.479979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.479979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.479979 (E_RNA) where: Base-Base interactions energy: -466.412 where: short stacking energy: -191.607 Base-Backbone interact. energy: 0.727 local terms energy: -224.794902 where: bonds (distance) C4'-P energy: -36.414 bonds (distance) P-C4' energy: -44.329 flat angles C4'-P-C4' energy: -42.476 flat angles P-C4'-P energy: -37.990 tors. eta vs tors. theta energy: -63.585 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: 3 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -673.875138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.875138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.875138 (E_RNA) where: Base-Base interactions energy: -454.134 where: short stacking energy: -191.046 Base-Backbone interact. energy: -0.677 local terms energy: -219.064062 where: bonds (distance) C4'-P energy: -41.776 bonds (distance) P-C4' energy: -37.636 flat angles C4'-P-C4' energy: -46.630 flat angles P-C4'-P energy: -28.102 tors. eta vs tors. theta energy: -64.920 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: 9 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -644.894664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.894664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.894664 (E_RNA) where: Base-Base interactions energy: -434.745 where: short stacking energy: -181.040 Base-Backbone interact. energy: -0.101 local terms energy: -210.048906 where: bonds (distance) C4'-P energy: -38.163 bonds (distance) P-C4' energy: -43.300 flat angles C4'-P-C4' energy: -43.965 flat angles P-C4'-P energy: -29.042 tors. eta vs tors. theta energy: -55.580 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: 5, replica: 1 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -618.242450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.242450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.242450 (E_RNA) where: Base-Base interactions energy: -432.477 where: short stacking energy: -176.107 Base-Backbone interact. energy: 6.970 local terms energy: -192.735114 where: bonds (distance) C4'-P energy: -40.482 bonds (distance) P-C4' energy: -29.130 flat angles C4'-P-C4' energy: -40.434 flat angles P-C4'-P energy: -26.055 tors. eta vs tors. theta energy: -56.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -463.669808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.669808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.669808 (E_RNA) where: Base-Base interactions energy: -279.810 where: short stacking energy: -127.387 Base-Backbone interact. energy: 0.462 local terms energy: -184.321827 where: bonds (distance) C4'-P energy: -40.420 bonds (distance) P-C4' energy: -43.554 flat angles C4'-P-C4' energy: -44.002 flat angles P-C4'-P energy: -23.855 tors. eta vs tors. theta energy: -32.491 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: 7 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -353.767842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.767842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.767842 (E_RNA) where: Base-Base interactions energy: -210.338 where: short stacking energy: -110.366 Base-Backbone interact. energy: -1.422 local terms energy: -142.008558 where: bonds (distance) C4'-P energy: -36.482 bonds (distance) P-C4' energy: -36.921 flat angles C4'-P-C4' energy: -29.207 flat angles P-C4'-P energy: -17.718 tors. eta vs tors. theta energy: -21.680 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: 8, replica: 10 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -302.420718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.420718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.420718 (E_RNA) where: Base-Base interactions energy: -174.910 where: short stacking energy: -82.071 Base-Backbone interact. energy: 1.726 local terms energy: -129.236907 where: bonds (distance) C4'-P energy: -27.549 bonds (distance) P-C4' energy: -34.721 flat angles C4'-P-C4' energy: -29.336 flat angles P-C4'-P energy: -32.431 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: 9, replica: 4 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -201.971284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.971284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.971284 (E_RNA) where: Base-Base interactions energy: -83.750 where: short stacking energy: -62.035 Base-Backbone interact. energy: 0.505 local terms energy: -118.725879 where: bonds (distance) C4'-P energy: -26.385 bonds (distance) P-C4' energy: -27.594 flat angles C4'-P-C4' energy: -34.979 flat angles P-C4'-P energy: -23.203 tors. eta vs tors. theta energy: -6.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -172.789316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.789316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.789316 (E_RNA) where: Base-Base interactions energy: -51.083 where: short stacking energy: -42.326 Base-Backbone interact. energy: -0.686 local terms energy: -121.020222 where: bonds (distance) C4'-P energy: -34.534 bonds (distance) P-C4' energy: -30.123 flat angles C4'-P-C4' energy: -37.222 flat angles P-C4'-P energy: -25.576 tors. eta vs tors. theta energy: 6.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -722.789397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.789397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.789397 (E_RNA) where: Base-Base interactions energy: -497.942 where: short stacking energy: -216.925 Base-Backbone interact. energy: -0.983 local terms energy: -223.865243 where: bonds (distance) C4'-P energy: -38.681 bonds (distance) P-C4' energy: -38.815 flat angles C4'-P-C4' energy: -47.996 flat angles P-C4'-P energy: -34.185 tors. eta vs tors. theta energy: -64.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -702.430701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.430701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.430701 (E_RNA) where: Base-Base interactions energy: -483.355 where: short stacking energy: -195.037 Base-Backbone interact. energy: -0.759 local terms energy: -218.317268 where: bonds (distance) C4'-P energy: -34.061 bonds (distance) P-C4' energy: -41.111 flat angles C4'-P-C4' energy: -48.579 flat angles P-C4'-P energy: -32.911 tors. eta vs tors. theta energy: -61.655 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: 3, replica: 9 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -697.750008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.750008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.750008 (E_RNA) where: Base-Base interactions energy: -474.999 where: short stacking energy: -206.523 Base-Backbone interact. energy: -0.263 local terms energy: -222.487379 where: bonds (distance) C4'-P energy: -37.522 bonds (distance) P-C4' energy: -44.467 flat angles C4'-P-C4' energy: -43.485 flat angles P-C4'-P energy: -29.114 tors. eta vs tors. theta energy: -67.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -659.332735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.332735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.332735 (E_RNA) where: Base-Base interactions energy: -444.824 where: short stacking energy: -185.674 Base-Backbone interact. energy: 0.205 local terms energy: -214.712964 where: bonds (distance) C4'-P energy: -43.041 bonds (distance) P-C4' energy: -38.280 flat angles C4'-P-C4' energy: -44.005 flat angles P-C4'-P energy: -27.263 tors. eta vs tors. theta energy: -62.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -643.252249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.252249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.252249 (E_RNA) where: Base-Base interactions energy: -428.484 where: short stacking energy: -193.905 Base-Backbone interact. energy: -1.753 local terms energy: -213.015101 where: bonds (distance) C4'-P energy: -42.185 bonds (distance) P-C4' energy: -40.210 flat angles C4'-P-C4' energy: -38.344 flat angles P-C4'-P energy: -30.381 tors. eta vs tors. theta energy: -61.895 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: 8 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -500.520064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.520064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.520064 (E_RNA) where: Base-Base interactions energy: -314.456 where: short stacking energy: -145.165 Base-Backbone interact. energy: -0.358 local terms energy: -185.706611 where: bonds (distance) C4'-P energy: -40.213 bonds (distance) P-C4' energy: -37.025 flat angles C4'-P-C4' energy: -42.746 flat angles P-C4'-P energy: -20.592 tors. eta vs tors. theta energy: -45.131 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: 7, replica: 10 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -336.964882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.964882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.964882 (E_RNA) where: Base-Base interactions energy: -203.611 where: short stacking energy: -99.706 Base-Backbone interact. energy: -0.723 local terms energy: -132.630417 where: bonds (distance) C4'-P energy: -35.482 bonds (distance) P-C4' energy: -41.019 flat angles C4'-P-C4' energy: -25.734 flat angles P-C4'-P energy: -21.113 tors. eta vs tors. theta energy: -9.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -317.738582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.738582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.738582 (E_RNA) where: Base-Base interactions energy: -183.443 where: short stacking energy: -98.335 Base-Backbone interact. energy: -0.275 local terms energy: -134.020729 where: bonds (distance) C4'-P energy: -30.567 bonds (distance) P-C4' energy: -37.106 flat angles C4'-P-C4' energy: -23.275 flat angles P-C4'-P energy: -26.860 tors. eta vs tors. theta energy: -16.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -178.060335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.060335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.060335 (E_RNA) where: Base-Base interactions energy: -56.696 where: short stacking energy: -52.084 Base-Backbone interact. energy: 2.284 local terms energy: -123.648411 where: bonds (distance) C4'-P energy: -32.459 bonds (distance) P-C4' energy: -35.327 flat angles C4'-P-C4' energy: -31.879 flat angles P-C4'-P energy: -23.626 tors. eta vs tors. theta energy: -0.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -186.709259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.709259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.709259 (E_RNA) where: Base-Base interactions energy: -65.342 where: short stacking energy: -52.852 Base-Backbone interact. energy: 0.098 local terms energy: -121.464914 where: bonds (distance) C4'-P energy: -29.148 bonds (distance) P-C4' energy: -36.310 flat angles C4'-P-C4' energy: -33.459 flat angles P-C4'-P energy: -20.722 tors. eta vs tors. theta energy: -1.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -715.830767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.830767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.830767 (E_RNA) where: Base-Base interactions energy: -485.473 where: short stacking energy: -203.083 Base-Backbone interact. energy: 0.459 local terms energy: -230.816767 where: bonds (distance) C4'-P energy: -38.438 bonds (distance) P-C4' energy: -44.292 flat angles C4'-P-C4' energy: -48.118 flat angles P-C4'-P energy: -34.500 tors. eta vs tors. theta energy: -65.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -708.416180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.416180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.416180 (E_RNA) where: Base-Base interactions energy: -496.870 where: short stacking energy: -214.048 Base-Backbone interact. energy: 0.151 local terms energy: -211.697543 where: bonds (distance) C4'-P energy: -38.223 bonds (distance) P-C4' energy: -34.289 flat angles C4'-P-C4' energy: -40.865 flat angles P-C4'-P energy: -30.625 tors. eta vs tors. theta energy: -67.696 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: 3, replica: 6 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -690.951098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.951098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.951098 (E_RNA) where: Base-Base interactions energy: -468.591 where: short stacking energy: -199.426 Base-Backbone interact. energy: -0.309 local terms energy: -222.051430 where: bonds (distance) C4'-P energy: -45.191 bonds (distance) P-C4' energy: -38.286 flat angles C4'-P-C4' energy: -44.785 flat angles P-C4'-P energy: -34.617 tors. eta vs tors. theta energy: -59.172 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: 3 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -655.992430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.992430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.992430 (E_RNA) where: Base-Base interactions energy: -447.813 where: short stacking energy: -194.551 Base-Backbone interact. energy: -0.156 local terms energy: -208.023655 where: bonds (distance) C4'-P energy: -32.619 bonds (distance) P-C4' energy: -38.479 flat angles C4'-P-C4' energy: -48.210 flat angles P-C4'-P energy: -25.740 tors. eta vs tors. theta energy: -62.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -623.079227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.079227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.079227 (E_RNA) where: Base-Base interactions energy: -433.773 where: short stacking energy: -186.406 Base-Backbone interact. energy: -1.073 local terms energy: -188.233468 where: bonds (distance) C4'-P energy: -30.776 bonds (distance) P-C4' energy: -36.197 flat angles C4'-P-C4' energy: -39.002 flat angles P-C4'-P energy: -27.845 tors. eta vs tors. theta energy: -54.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -497.523404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.523404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.523404 (E_RNA) where: Base-Base interactions energy: -317.475 where: short stacking energy: -143.382 Base-Backbone interact. energy: -1.490 local terms energy: -178.557893 where: bonds (distance) C4'-P energy: -34.936 bonds (distance) P-C4' energy: -37.776 flat angles C4'-P-C4' energy: -38.294 flat angles P-C4'-P energy: -28.083 tors. eta vs tors. theta energy: -39.468 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: 10 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -391.271772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.271772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.271772 (E_RNA) where: Base-Base interactions energy: -236.462 where: short stacking energy: -122.504 Base-Backbone interact. energy: 0.810 local terms energy: -155.619335 where: bonds (distance) C4'-P energy: -40.931 bonds (distance) P-C4' energy: -34.664 flat angles C4'-P-C4' energy: -28.467 flat angles P-C4'-P energy: -25.340 tors. eta vs tors. theta energy: -26.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -319.503245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.503245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.503245 (E_RNA) where: Base-Base interactions energy: -180.583 where: short stacking energy: -75.908 Base-Backbone interact. energy: 0.307 local terms energy: -139.226919 where: bonds (distance) C4'-P energy: -35.723 bonds (distance) P-C4' energy: -45.867 flat angles C4'-P-C4' energy: -28.387 flat angles P-C4'-P energy: -24.701 tors. eta vs tors. theta energy: -4.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -196.294342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.294342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.294342 (E_RNA) where: Base-Base interactions energy: -59.695 where: short stacking energy: -52.979 Base-Backbone interact. energy: 0.263 local terms energy: -136.862204 where: bonds (distance) C4'-P energy: -39.014 bonds (distance) P-C4' energy: -40.069 flat angles C4'-P-C4' energy: -36.231 flat angles P-C4'-P energy: -23.821 tors. eta vs tors. theta energy: 2.273 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: 10, replica: 2 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -177.589119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.589119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.589119 (E_RNA) where: Base-Base interactions energy: -75.698 where: short stacking energy: -60.166 Base-Backbone interact. energy: -0.734 local terms energy: -101.157155 where: bonds (distance) C4'-P energy: -31.896 bonds (distance) P-C4' energy: -45.376 flat angles C4'-P-C4' energy: -30.126 flat angles P-C4'-P energy: -1.556 tors. eta vs tors. theta energy: 7.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -728.605918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.605918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.605918 (E_RNA) where: Base-Base interactions energy: -501.394 where: short stacking energy: -223.644 Base-Backbone interact. energy: -0.737 local terms energy: -226.474375 where: bonds (distance) C4'-P energy: -40.362 bonds (distance) P-C4' energy: -38.413 flat angles C4'-P-C4' energy: -48.737 flat angles P-C4'-P energy: -30.874 tors. eta vs tors. theta energy: -68.089 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: 9 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -692.423559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.423559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.423559 (E_RNA) where: Base-Base interactions energy: -477.868 where: short stacking energy: -194.527 Base-Backbone interact. energy: -1.342 local terms energy: -213.213936 where: bonds (distance) C4'-P energy: -39.362 bonds (distance) P-C4' energy: -45.878 flat angles C4'-P-C4' energy: -42.786 flat angles P-C4'-P energy: -30.671 tors. eta vs tors. theta energy: -54.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -706.950216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.950216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.950216 (E_RNA) where: Base-Base interactions energy: -481.046 where: short stacking energy: -206.588 Base-Backbone interact. energy: -0.908 local terms energy: -224.996789 where: bonds (distance) C4'-P energy: -40.193 bonds (distance) P-C4' energy: -38.344 flat angles C4'-P-C4' energy: -48.584 flat angles P-C4'-P energy: -26.178 tors. eta vs tors. theta energy: -71.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -650.570883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.570883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.570883 (E_RNA) where: Base-Base interactions energy: -433.928 where: short stacking energy: -189.387 Base-Backbone interact. energy: -0.482 local terms energy: -216.161589 where: bonds (distance) C4'-P energy: -36.393 bonds (distance) P-C4' energy: -42.505 flat angles C4'-P-C4' energy: -45.336 flat angles P-C4'-P energy: -26.250 tors. eta vs tors. theta energy: -65.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -625.155661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.155661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.155661 (E_RNA) where: Base-Base interactions energy: -431.868 where: short stacking energy: -190.210 Base-Backbone interact. energy: -0.715 local terms energy: -192.572211 where: bonds (distance) C4'-P energy: -38.224 bonds (distance) P-C4' energy: -29.455 flat angles C4'-P-C4' energy: -41.052 flat angles P-C4'-P energy: -24.609 tors. eta vs tors. theta energy: -59.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -477.496354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.496354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.496354 (E_RNA) where: Base-Base interactions energy: -312.022 where: short stacking energy: -135.740 Base-Backbone interact. energy: -0.632 local terms energy: -164.842305 where: bonds (distance) C4'-P energy: -32.571 bonds (distance) P-C4' energy: -35.396 flat angles C4'-P-C4' energy: -41.637 flat angles P-C4'-P energy: -25.866 tors. eta vs tors. theta energy: -29.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -372.488856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.488856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.488856 (E_RNA) where: Base-Base interactions energy: -233.968 where: short stacking energy: -105.714 Base-Backbone interact. energy: 0.489 local terms energy: -139.009730 where: bonds (distance) C4'-P energy: -35.015 bonds (distance) P-C4' energy: -26.512 flat angles C4'-P-C4' energy: -31.857 flat angles P-C4'-P energy: -24.975 tors. eta vs tors. theta energy: -20.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -403.404752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.404752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.404752 (E_RNA) where: Base-Base interactions energy: -249.690 where: short stacking energy: -104.520 Base-Backbone interact. energy: 0.970 local terms energy: -154.685036 where: bonds (distance) C4'-P energy: -28.977 bonds (distance) P-C4' energy: -34.593 flat angles C4'-P-C4' energy: -39.435 flat angles P-C4'-P energy: -23.447 tors. eta vs tors. theta energy: -28.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -205.572107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.572107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.572107 (E_RNA) where: Base-Base interactions energy: -80.609 where: short stacking energy: -51.993 Base-Backbone interact. energy: 1.567 local terms energy: -126.530133 where: bonds (distance) C4'-P energy: -37.881 bonds (distance) P-C4' energy: -36.438 flat angles C4'-P-C4' energy: -36.414 flat angles P-C4'-P energy: -10.246 tors. eta vs tors. theta energy: -5.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -192.056901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.056901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.056901 (E_RNA) where: Base-Base interactions energy: -82.084 where: short stacking energy: -48.881 Base-Backbone interact. energy: 1.200 local terms energy: -111.172717 where: bonds (distance) C4'-P energy: -41.081 bonds (distance) P-C4' energy: -33.707 flat angles C4'-P-C4' energy: -20.399 flat angles P-C4'-P energy: -20.956 tors. eta vs tors. theta energy: 4.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -723.846721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.846721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.846721 (E_RNA) where: Base-Base interactions energy: -499.355 where: short stacking energy: -205.166 Base-Backbone interact. energy: -0.552 local terms energy: -223.940008 where: bonds (distance) C4'-P energy: -42.803 bonds (distance) P-C4' energy: -42.701 flat angles C4'-P-C4' energy: -43.004 flat angles P-C4'-P energy: -30.398 tors. eta vs tors. theta energy: -65.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -728.125744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.125744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.125744 (E_RNA) where: Base-Base interactions energy: -497.112 where: short stacking energy: -202.033 Base-Backbone interact. energy: -0.631 local terms energy: -230.382368 where: bonds (distance) C4'-P energy: -40.935 bonds (distance) P-C4' energy: -44.713 flat angles C4'-P-C4' energy: -46.148 flat angles P-C4'-P energy: -28.623 tors. eta vs tors. theta energy: -69.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -681.822613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.822613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.822613 (E_RNA) where: Base-Base interactions energy: -473.092 where: short stacking energy: -199.836 Base-Backbone interact. energy: -0.145 local terms energy: -208.585866 where: bonds (distance) C4'-P energy: -36.591 bonds (distance) P-C4' energy: -40.856 flat angles C4'-P-C4' energy: -45.315 flat angles P-C4'-P energy: -22.766 tors. eta vs tors. theta energy: -63.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -642.377586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.377586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.377586 (E_RNA) where: Base-Base interactions energy: -446.602 where: short stacking energy: -190.500 Base-Backbone interact. energy: 0.217 local terms energy: -195.991760 where: bonds (distance) C4'-P energy: -36.973 bonds (distance) P-C4' energy: -34.879 flat angles C4'-P-C4' energy: -40.367 flat angles P-C4'-P energy: -26.884 tors. eta vs tors. theta energy: -56.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -639.969407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.969407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.969407 (E_RNA) where: Base-Base interactions energy: -444.161 where: short stacking energy: -187.114 Base-Backbone interact. energy: -0.380 local terms energy: -195.427834 where: bonds (distance) C4'-P energy: -31.501 bonds (distance) P-C4' energy: -38.560 flat angles C4'-P-C4' energy: -42.227 flat angles P-C4'-P energy: -25.397 tors. eta vs tors. theta energy: -57.743 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: 8 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -525.545603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.545603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.545603 (E_RNA) where: Base-Base interactions energy: -339.775 where: short stacking energy: -152.769 Base-Backbone interact. energy: -0.547 local terms energy: -185.223947 where: bonds (distance) C4'-P energy: -38.782 bonds (distance) P-C4' energy: -38.670 flat angles C4'-P-C4' energy: -44.696 flat angles P-C4'-P energy: -20.294 tors. eta vs tors. theta energy: -42.782 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: 7, replica: 7 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -353.113639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.113639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.113639 (E_RNA) where: Base-Base interactions energy: -210.319 where: short stacking energy: -98.404 Base-Backbone interact. energy: -1.723 local terms energy: -141.071332 where: bonds (distance) C4'-P energy: -29.440 bonds (distance) P-C4' energy: -44.299 flat angles C4'-P-C4' energy: -33.008 flat angles P-C4'-P energy: -21.983 tors. eta vs tors. theta energy: -12.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -424.184873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.184873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.184873 (E_RNA) where: Base-Base interactions energy: -266.016 where: short stacking energy: -118.172 Base-Backbone interact. energy: 0.354 local terms energy: -158.522886 where: bonds (distance) C4'-P energy: -29.917 bonds (distance) P-C4' energy: -36.996 flat angles C4'-P-C4' energy: -35.168 flat angles P-C4'-P energy: -26.350 tors. eta vs tors. theta energy: -30.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -200.727845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.727845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.727845 (E_RNA) where: Base-Base interactions energy: -80.084 where: short stacking energy: -68.646 Base-Backbone interact. energy: 0.417 local terms energy: -121.060065 where: bonds (distance) C4'-P energy: -30.882 bonds (distance) P-C4' energy: -36.655 flat angles C4'-P-C4' energy: -33.310 flat angles P-C4'-P energy: -13.137 tors. eta vs tors. theta energy: -7.077 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: 4 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -173.348457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.348457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.348457 (E_RNA) where: Base-Base interactions energy: -62.644 where: short stacking energy: -56.277 Base-Backbone interact. energy: 0.442 local terms energy: -111.146604 where: bonds (distance) C4'-P energy: -32.301 bonds (distance) P-C4' energy: -33.877 flat angles C4'-P-C4' energy: -37.520 flat angles P-C4'-P energy: -12.580 tors. eta vs tors. theta energy: 5.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -718.541368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.541368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.541368 (E_RNA) where: Base-Base interactions energy: -502.705 where: short stacking energy: -210.977 Base-Backbone interact. energy: -0.262 local terms energy: -215.573938 where: bonds (distance) C4'-P energy: -35.374 bonds (distance) P-C4' energy: -38.931 flat angles C4'-P-C4' energy: -45.156 flat angles P-C4'-P energy: -30.965 tors. eta vs tors. theta energy: -65.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -729.796793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.796793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.796793 (E_RNA) where: Base-Base interactions energy: -509.033 where: short stacking energy: -204.908 Base-Backbone interact. energy: -0.941 local terms energy: -219.822738 where: bonds (distance) C4'-P energy: -42.406 bonds (distance) P-C4' energy: -39.304 flat angles C4'-P-C4' energy: -46.150 flat angles P-C4'-P energy: -30.858 tors. eta vs tors. theta energy: -61.105 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: -681.363147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.363147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.363147 (E_RNA) where: Base-Base interactions energy: -475.834 where: short stacking energy: -190.530 Base-Backbone interact. energy: -0.179 local terms energy: -205.350518 where: bonds (distance) C4'-P energy: -39.839 bonds (distance) P-C4' energy: -34.265 flat angles C4'-P-C4' energy: -45.546 flat angles P-C4'-P energy: -27.299 tors. eta vs tors. theta energy: -58.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -656.051080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.051080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.051080 (E_RNA) where: Base-Base interactions energy: -439.984 where: short stacking energy: -187.377 Base-Backbone interact. energy: -0.201 local terms energy: -215.866974 where: bonds (distance) C4'-P energy: -43.787 bonds (distance) P-C4' energy: -37.270 flat angles C4'-P-C4' energy: -50.630 flat angles P-C4'-P energy: -26.619 tors. eta vs tors. theta energy: -57.561 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: 1 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -626.279465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.279465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.279465 (E_RNA) where: Base-Base interactions energy: -408.284 where: short stacking energy: -172.966 Base-Backbone interact. energy: -0.702 local terms energy: -217.294068 where: bonds (distance) C4'-P energy: -40.584 bonds (distance) P-C4' energy: -40.485 flat angles C4'-P-C4' energy: -47.476 flat angles P-C4'-P energy: -32.733 tors. eta vs tors. theta energy: -56.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -490.166757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.166757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.166757 (E_RNA) where: Base-Base interactions energy: -312.124 where: short stacking energy: -144.835 Base-Backbone interact. energy: 2.950 local terms energy: -180.993430 where: bonds (distance) C4'-P energy: -34.491 bonds (distance) P-C4' energy: -41.291 flat angles C4'-P-C4' energy: -30.350 flat angles P-C4'-P energy: -28.951 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: 7, replica: 10 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -437.367407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.367407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.367407 (E_RNA) where: Base-Base interactions energy: -285.968 where: short stacking energy: -132.686 Base-Backbone interact. energy: -1.436 local terms energy: -149.963053 where: bonds (distance) C4'-P energy: -22.681 bonds (distance) P-C4' energy: -37.831 flat angles C4'-P-C4' energy: -31.009 flat angles P-C4'-P energy: -26.537 tors. eta vs tors. theta energy: -31.905 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: 7 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -313.315026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.315026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.315026 (E_RNA) where: Base-Base interactions energy: -183.451 where: short stacking energy: -79.015 Base-Backbone interact. energy: -0.062 local terms energy: -129.802219 where: bonds (distance) C4'-P energy: -37.778 bonds (distance) P-C4' energy: -36.480 flat angles C4'-P-C4' energy: -40.772 flat angles P-C4'-P energy: -8.376 tors. eta vs tors. theta energy: -6.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -193.235177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.235177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.235177 (E_RNA) where: Base-Base interactions energy: -61.200 where: short stacking energy: -57.371 Base-Backbone interact. energy: -0.803 local terms energy: -131.231930 where: bonds (distance) C4'-P energy: -35.242 bonds (distance) P-C4' energy: -39.454 flat angles C4'-P-C4' energy: -35.295 flat angles P-C4'-P energy: -16.626 tors. eta vs tors. theta energy: -4.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -173.756059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.756059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.756059 (E_RNA) where: Base-Base interactions energy: -51.182 where: short stacking energy: -43.310 Base-Backbone interact. energy: -0.746 local terms energy: -121.828675 where: bonds (distance) C4'-P energy: -36.873 bonds (distance) P-C4' energy: -34.876 flat angles C4'-P-C4' energy: -31.684 flat angles P-C4'-P energy: -15.832 tors. eta vs tors. theta energy: -2.565 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: 345 Temperature: 0.900000 Total energy: -707.052616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.052616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.052616 (E_RNA) where: Base-Base interactions energy: -490.408 where: short stacking energy: -205.232 Base-Backbone interact. energy: -0.128 local terms energy: -216.516227 where: bonds (distance) C4'-P energy: -42.797 bonds (distance) P-C4' energy: -39.586 flat angles C4'-P-C4' energy: -43.866 flat angles P-C4'-P energy: -28.547 tors. eta vs tors. theta energy: -61.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -717.273309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.273309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.273309 (E_RNA) where: Base-Base interactions energy: -487.898 where: short stacking energy: -203.900 Base-Backbone interact. energy: -0.727 local terms energy: -228.648536 where: bonds (distance) C4'-P energy: -42.949 bonds (distance) P-C4' energy: -41.872 flat angles C4'-P-C4' energy: -46.135 flat angles P-C4'-P energy: -37.700 tors. eta vs tors. theta energy: -59.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -698.821418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.821418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.821418 (E_RNA) where: Base-Base interactions energy: -481.956 where: short stacking energy: -214.039 Base-Backbone interact. energy: 0.483 local terms energy: -217.348605 where: bonds (distance) C4'-P energy: -30.502 bonds (distance) P-C4' energy: -45.968 flat angles C4'-P-C4' energy: -45.259 flat angles P-C4'-P energy: -25.613 tors. eta vs tors. theta energy: -70.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -635.928208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.928208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.928208 (E_RNA) where: Base-Base interactions energy: -437.338 where: short stacking energy: -184.218 Base-Backbone interact. energy: -0.408 local terms energy: -198.181628 where: bonds (distance) C4'-P energy: -34.762 bonds (distance) P-C4' energy: -39.131 flat angles C4'-P-C4' energy: -44.320 flat angles P-C4'-P energy: -27.381 tors. eta vs tors. theta energy: -52.587 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: 5, replica: 3 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -640.626803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.626803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.626803 (E_RNA) where: Base-Base interactions energy: -444.467 where: short stacking energy: -195.091 Base-Backbone interact. energy: -0.217 local terms energy: -195.942279 where: bonds (distance) C4'-P energy: -33.588 bonds (distance) P-C4' energy: -30.919 flat angles C4'-P-C4' energy: -40.282 flat angles P-C4'-P energy: -30.062 tors. eta vs tors. theta energy: -61.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -516.783180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.783180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.783180 (E_RNA) where: Base-Base interactions energy: -324.037 where: short stacking energy: -144.142 Base-Backbone interact. energy: -0.792 local terms energy: -191.953794 where: bonds (distance) C4'-P energy: -33.439 bonds (distance) P-C4' energy: -41.690 flat angles C4'-P-C4' energy: -44.364 flat angles P-C4'-P energy: -27.102 tors. eta vs tors. theta energy: -45.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -486.026837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.026837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.026837 (E_RNA) where: Base-Base interactions energy: -304.316 where: short stacking energy: -133.688 Base-Backbone interact. energy: -0.723 local terms energy: -180.987656 where: bonds (distance) C4'-P energy: -38.213 bonds (distance) P-C4' energy: -42.019 flat angles C4'-P-C4' energy: -38.194 flat angles P-C4'-P energy: -23.909 tors. eta vs tors. theta energy: -38.653 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: 7 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -276.290165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.290165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.290165 (E_RNA) where: Base-Base interactions energy: -123.374 where: short stacking energy: -77.225 Base-Backbone interact. energy: -1.172 local terms energy: -151.743908 where: bonds (distance) C4'-P energy: -36.140 bonds (distance) P-C4' energy: -42.878 flat angles C4'-P-C4' energy: -39.723 flat angles P-C4'-P energy: -26.485 tors. eta vs tors. theta energy: -6.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -208.568559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.568559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.568559 (E_RNA) where: Base-Base interactions energy: -92.456 where: short stacking energy: -58.986 Base-Backbone interact. energy: -0.661 local terms energy: -115.451516 where: bonds (distance) C4'-P energy: -28.430 bonds (distance) P-C4' energy: -34.524 flat angles C4'-P-C4' energy: -32.133 flat angles P-C4'-P energy: -21.330 tors. eta vs tors. theta energy: 0.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -181.613824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.613824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.613824 (E_RNA) where: Base-Base interactions energy: -61.912 where: short stacking energy: -57.764 Base-Backbone interact. energy: 5.279 local terms energy: -124.981063 where: bonds (distance) C4'-P energy: -30.663 bonds (distance) P-C4' energy: -41.423 flat angles C4'-P-C4' energy: -38.524 flat angles P-C4'-P energy: -18.382 tors. eta vs tors. theta energy: 4.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -728.065362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.065362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.065362 (E_RNA) where: Base-Base interactions energy: -494.811 where: short stacking energy: -204.433 Base-Backbone interact. energy: -2.832 local terms energy: -230.422357 where: bonds (distance) C4'-P energy: -43.824 bonds (distance) P-C4' energy: -45.626 flat angles C4'-P-C4' energy: -47.646 flat angles P-C4'-P energy: -29.421 tors. eta vs tors. theta energy: -63.905 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: 346 Temperature: 0.950000 Total energy: -717.564326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.564326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.564326 (E_RNA) where: Base-Base interactions energy: -491.757 where: short stacking energy: -199.071 Base-Backbone interact. energy: -0.699 local terms energy: -225.107868 where: bonds (distance) C4'-P energy: -39.903 bonds (distance) P-C4' energy: -43.351 flat angles C4'-P-C4' energy: -43.779 flat angles P-C4'-P energy: -33.471 tors. eta vs tors. theta energy: -64.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -706.961728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.961728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.961728 (E_RNA) where: Base-Base interactions energy: -491.950 where: short stacking energy: -211.301 Base-Backbone interact. energy: -0.290 local terms energy: -214.721020 where: bonds (distance) C4'-P energy: -36.339 bonds (distance) P-C4' energy: -37.236 flat angles C4'-P-C4' energy: -45.585 flat angles P-C4'-P energy: -30.747 tors. eta vs tors. theta energy: -64.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -642.889140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.889140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.889140 (E_RNA) where: Base-Base interactions energy: -430.550 where: short stacking energy: -183.358 Base-Backbone interact. energy: -0.047 local terms energy: -212.292563 where: bonds (distance) C4'-P energy: -41.672 bonds (distance) P-C4' energy: -39.699 flat angles C4'-P-C4' energy: -44.234 flat angles P-C4'-P energy: -29.065 tors. eta vs tors. theta energy: -57.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -627.362036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.362036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.362036 (E_RNA) where: Base-Base interactions energy: -438.738 where: short stacking energy: -183.546 Base-Backbone interact. energy: -0.644 local terms energy: -187.980102 where: bonds (distance) C4'-P energy: -33.173 bonds (distance) P-C4' energy: -39.935 flat angles C4'-P-C4' energy: -40.502 flat angles P-C4'-P energy: -20.172 tors. eta vs tors. theta energy: -54.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -491.564700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.564700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.564700 (E_RNA) where: Base-Base interactions energy: -318.892 where: short stacking energy: -122.990 Base-Backbone interact. energy: -0.918 local terms energy: -171.754773 where: bonds (distance) C4'-P energy: -31.390 bonds (distance) P-C4' energy: -41.347 flat angles C4'-P-C4' energy: -39.524 flat angles P-C4'-P energy: -25.793 tors. eta vs tors. theta energy: -33.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -483.323638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.323638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.323638 (E_RNA) where: Base-Base interactions energy: -317.809 where: short stacking energy: -133.868 Base-Backbone interact. energy: -1.110 local terms energy: -164.404316 where: bonds (distance) C4'-P energy: -40.124 bonds (distance) P-C4' energy: -31.711 flat angles C4'-P-C4' energy: -35.391 flat angles P-C4'-P energy: -19.011 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: 8, replica: 7 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -322.138450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.138450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.138450 (E_RNA) where: Base-Base interactions energy: -179.486 where: short stacking energy: -88.491 Base-Backbone interact. energy: 0.263 local terms energy: -142.915941 where: bonds (distance) C4'-P energy: -32.767 bonds (distance) P-C4' energy: -37.525 flat angles C4'-P-C4' energy: -34.490 flat angles P-C4'-P energy: -14.934 tors. eta vs tors. theta energy: -23.201 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: 9, replica: 4 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -190.090631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.090631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.090631 (E_RNA) where: Base-Base interactions energy: -77.163 where: short stacking energy: -66.750 Base-Backbone interact. energy: -0.512 local terms energy: -112.415011 where: bonds (distance) C4'-P energy: -35.348 bonds (distance) P-C4' energy: -45.019 flat angles C4'-P-C4' energy: -23.929 flat angles P-C4'-P energy: -8.630 tors. eta vs tors. theta energy: 0.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -199.574306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.574306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.574306 (E_RNA) where: Base-Base interactions energy: -72.175 where: short stacking energy: -60.272 Base-Backbone interact. energy: 2.688 local terms energy: -130.087310 where: bonds (distance) C4'-P energy: -41.373 bonds (distance) P-C4' energy: -40.874 flat angles C4'-P-C4' energy: -32.134 flat angles P-C4'-P energy: -9.901 tors. eta vs tors. theta energy: -5.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -740.927863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.927863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.927863 (E_RNA) where: Base-Base interactions energy: -521.192 where: short stacking energy: -216.864 Base-Backbone interact. energy: -0.369 local terms energy: -219.366991 where: bonds (distance) C4'-P energy: -41.003 bonds (distance) P-C4' energy: -34.766 flat angles C4'-P-C4' energy: -47.272 flat angles P-C4'-P energy: -32.879 tors. eta vs tors. theta energy: -63.446 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: 9 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -710.040965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.040965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.040965 (E_RNA) where: Base-Base interactions energy: -482.546 where: short stacking energy: -204.393 Base-Backbone interact. energy: -0.150 local terms energy: -227.344397 where: bonds (distance) C4'-P energy: -38.140 bonds (distance) P-C4' energy: -42.979 flat angles C4'-P-C4' energy: -44.563 flat angles P-C4'-P energy: -36.343 tors. eta vs tors. theta energy: -65.319 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: 6 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -702.913859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.913859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.913859 (E_RNA) where: Base-Base interactions energy: -486.064 where: short stacking energy: -195.745 Base-Backbone interact. energy: 0.825 local terms energy: -217.675586 where: bonds (distance) C4'-P energy: -32.222 bonds (distance) P-C4' energy: -40.826 flat angles C4'-P-C4' energy: -43.513 flat angles P-C4'-P energy: -37.300 tors. eta vs tors. theta energy: -63.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -641.173566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.173566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.173566 (E_RNA) where: Base-Base interactions energy: -453.494 where: short stacking energy: -174.577 Base-Backbone interact. energy: -0.095 local terms energy: -187.584315 where: bonds (distance) C4'-P energy: -36.712 bonds (distance) P-C4' energy: -28.269 flat angles C4'-P-C4' energy: -40.468 flat angles P-C4'-P energy: -29.640 tors. eta vs tors. theta energy: -52.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -631.934093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.934093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.934093 (E_RNA) where: Base-Base interactions energy: -424.860 where: short stacking energy: -189.518 Base-Backbone interact. energy: -0.142 local terms energy: -206.931898 where: bonds (distance) C4'-P energy: -36.592 bonds (distance) P-C4' energy: -41.565 flat angles C4'-P-C4' energy: -41.380 flat angles P-C4'-P energy: -34.070 tors. eta vs tors. theta energy: -53.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -525.904271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.904271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.904271 (E_RNA) where: Base-Base interactions energy: -351.345 where: short stacking energy: -152.298 Base-Backbone interact. energy: 0.426 local terms energy: -174.985049 where: bonds (distance) C4'-P energy: -38.528 bonds (distance) P-C4' energy: -44.517 flat angles C4'-P-C4' energy: -30.621 flat angles P-C4'-P energy: -20.627 tors. eta vs tors. theta energy: -40.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -485.365872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.365872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.365872 (E_RNA) where: Base-Base interactions energy: -316.675 where: short stacking energy: -132.599 Base-Backbone interact. energy: -1.318 local terms energy: -167.372915 where: bonds (distance) C4'-P energy: -34.584 bonds (distance) P-C4' energy: -27.923 flat angles C4'-P-C4' energy: -36.087 flat angles P-C4'-P energy: -25.567 tors. eta vs tors. theta energy: -43.212 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: 4 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -214.851937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.851937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.851937 (E_RNA) where: Base-Base interactions energy: -95.547 where: short stacking energy: -75.239 Base-Backbone interact. energy: 0.903 local terms energy: -120.207820 where: bonds (distance) C4'-P energy: -32.364 bonds (distance) P-C4' energy: -40.363 flat angles C4'-P-C4' energy: -33.079 flat angles P-C4'-P energy: -10.147 tors. eta vs tors. theta energy: -4.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -252.102614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.102614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.102614 (E_RNA) where: Base-Base interactions energy: -128.873 where: short stacking energy: -77.845 Base-Backbone interact. energy: -1.034 local terms energy: -122.195762 where: bonds (distance) C4'-P energy: -26.553 bonds (distance) P-C4' energy: -36.628 flat angles C4'-P-C4' energy: -35.506 flat angles P-C4'-P energy: -14.440 tors. eta vs tors. theta energy: -9.068 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: 347 Temperature: 1.350000 Total energy: -178.827296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.827296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.827296 (E_RNA) where: Base-Base interactions energy: -64.815 where: short stacking energy: -53.662 Base-Backbone interact. energy: 2.083 local terms energy: -116.095328 where: bonds (distance) C4'-P energy: -32.491 bonds (distance) P-C4' energy: -35.076 flat angles C4'-P-C4' energy: -31.939 flat angles P-C4'-P energy: -19.795 tors. eta vs tors. theta energy: 3.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -757.800626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.800626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.800626 (E_RNA) where: Base-Base interactions energy: -517.762 where: short stacking energy: -216.940 Base-Backbone interact. energy: -1.180 local terms energy: -238.858175 where: bonds (distance) C4'-P energy: -44.065 bonds (distance) P-C4' energy: -45.006 flat angles C4'-P-C4' energy: -46.186 flat angles P-C4'-P energy: -36.855 tors. eta vs tors. theta energy: -66.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -709.375078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.375078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.375078 (E_RNA) where: Base-Base interactions energy: -479.385 where: short stacking energy: -214.504 Base-Backbone interact. energy: -0.055 local terms energy: -229.935348 where: bonds (distance) C4'-P energy: -44.135 bonds (distance) P-C4' energy: -47.228 flat angles C4'-P-C4' energy: -38.709 flat angles P-C4'-P energy: -30.323 tors. eta vs tors. theta energy: -69.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -681.874749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.874749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.874749 (E_RNA) where: Base-Base interactions energy: -474.550 where: short stacking energy: -206.810 Base-Backbone interact. energy: -0.277 local terms energy: -207.048092 where: bonds (distance) C4'-P energy: -42.088 bonds (distance) P-C4' energy: -39.173 flat angles C4'-P-C4' energy: -42.783 flat angles P-C4'-P energy: -23.760 tors. eta vs tors. theta energy: -59.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -621.750876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.750876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.750876 (E_RNA) where: Base-Base interactions energy: -438.332 where: short stacking energy: -169.387 Base-Backbone interact. energy: -0.655 local terms energy: -182.764056 where: bonds (distance) C4'-P energy: -28.544 bonds (distance) P-C4' energy: -30.010 flat angles C4'-P-C4' energy: -40.625 flat angles P-C4'-P energy: -31.400 tors. eta vs tors. theta energy: -52.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -621.217811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.217811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.217811 (E_RNA) where: Base-Base interactions energy: -420.083 where: short stacking energy: -170.454 Base-Backbone interact. energy: -0.556 local terms energy: -200.578195 where: bonds (distance) C4'-P energy: -32.803 bonds (distance) P-C4' energy: -42.291 flat angles C4'-P-C4' energy: -45.543 flat angles P-C4'-P energy: -25.561 tors. eta vs tors. theta energy: -54.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -550.724847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.724847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.724847 (E_RNA) where: Base-Base interactions energy: -354.899 where: short stacking energy: -164.571 Base-Backbone interact. energy: -0.275 local terms energy: -195.550824 where: bonds (distance) C4'-P energy: -42.945 bonds (distance) P-C4' energy: -41.838 flat angles C4'-P-C4' energy: -42.252 flat angles P-C4'-P energy: -17.225 tors. eta vs tors. theta energy: -51.291 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: 7, replica: 8 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -495.175148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.175148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.175148 (E_RNA) where: Base-Base interactions energy: -312.841 where: short stacking energy: -146.474 Base-Backbone interact. energy: 0.727 local terms energy: -183.060718 where: bonds (distance) C4'-P energy: -40.087 bonds (distance) P-C4' energy: -32.824 flat angles C4'-P-C4' energy: -41.514 flat angles P-C4'-P energy: -26.009 tors. eta vs tors. theta energy: -42.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -238.880224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.880224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.880224 (E_RNA) where: Base-Base interactions energy: -116.180 where: short stacking energy: -54.322 Base-Backbone interact. energy: -0.068 local terms energy: -122.631853 where: bonds (distance) C4'-P energy: -36.838 bonds (distance) P-C4' energy: -46.223 flat angles C4'-P-C4' energy: -21.448 flat angles P-C4'-P energy: -18.425 tors. eta vs tors. theta energy: 0.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -245.501284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.501284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.501284 (E_RNA) where: Base-Base interactions energy: -107.886 where: short stacking energy: -63.454 Base-Backbone interact. energy: -0.506 local terms energy: -137.109676 where: bonds (distance) C4'-P energy: -36.480 bonds (distance) P-C4' energy: -38.999 flat angles C4'-P-C4' energy: -31.171 flat angles P-C4'-P energy: -25.113 tors. eta vs tors. theta energy: -5.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -184.958412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.958412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.958412 (E_RNA) where: Base-Base interactions energy: -71.932 where: short stacking energy: -46.839 Base-Backbone interact. energy: -0.844 local terms energy: -112.182535 where: bonds (distance) C4'-P energy: -39.854 bonds (distance) P-C4' energy: -33.083 flat angles C4'-P-C4' energy: -33.141 flat angles P-C4'-P energy: -16.849 tors. eta vs tors. theta energy: 10.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -738.578773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.578773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.578773 (E_RNA) where: Base-Base interactions energy: -506.424 where: short stacking energy: -216.179 Base-Backbone interact. energy: -0.002 local terms energy: -232.152836 where: bonds (distance) C4'-P energy: -40.314 bonds (distance) P-C4' energy: -36.052 flat angles C4'-P-C4' energy: -49.016 flat angles P-C4'-P energy: -38.013 tors. eta vs tors. theta energy: -68.758 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: 6 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -723.037402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.037402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.037402 (E_RNA) where: Base-Base interactions energy: -491.266 where: short stacking energy: -203.412 Base-Backbone interact. energy: 1.304 local terms energy: -233.076167 where: bonds (distance) C4'-P energy: -43.205 bonds (distance) P-C4' energy: -40.242 flat angles C4'-P-C4' energy: -48.529 flat angles P-C4'-P energy: -35.416 tors. eta vs tors. theta energy: -65.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -683.585059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.585059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.585059 (E_RNA) where: Base-Base interactions energy: -468.727 where: short stacking energy: -196.943 Base-Backbone interact. energy: -0.055 local terms energy: -214.803292 where: bonds (distance) C4'-P energy: -36.901 bonds (distance) P-C4' energy: -39.352 flat angles C4'-P-C4' energy: -45.648 flat angles P-C4'-P energy: -28.798 tors. eta vs tors. theta energy: -64.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -597.578175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.578175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.578175 (E_RNA) where: Base-Base interactions energy: -413.246 where: short stacking energy: -165.021 Base-Backbone interact. energy: -0.415 local terms energy: -183.917205 where: bonds (distance) C4'-P energy: -42.323 bonds (distance) P-C4' energy: -43.550 flat angles C4'-P-C4' energy: -36.650 flat angles P-C4'-P energy: -17.710 tors. eta vs tors. theta energy: -43.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -617.817345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.817345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.817345 (E_RNA) where: Base-Base interactions energy: -419.467 where: short stacking energy: -178.570 Base-Backbone interact. energy: -0.419 local terms energy: -197.930900 where: bonds (distance) C4'-P energy: -31.517 bonds (distance) P-C4' energy: -39.378 flat angles C4'-P-C4' energy: -40.832 flat angles P-C4'-P energy: -29.918 tors. eta vs tors. theta energy: -56.286 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: 10 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -534.770205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.770205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.770205 (E_RNA) where: Base-Base interactions energy: -345.256 where: short stacking energy: -146.227 Base-Backbone interact. energy: -2.919 local terms energy: -186.594537 where: bonds (distance) C4'-P energy: -33.990 bonds (distance) P-C4' energy: -42.275 flat angles C4'-P-C4' energy: -42.475 flat angles P-C4'-P energy: -24.114 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: 7, replica: 8 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -498.340265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.340265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.340265 (E_RNA) where: Base-Base interactions energy: -317.466 where: short stacking energy: -143.057 Base-Backbone interact. energy: 0.246 local terms energy: -181.120600 where: bonds (distance) C4'-P energy: -33.864 bonds (distance) P-C4' energy: -42.612 flat angles C4'-P-C4' energy: -37.552 flat angles P-C4'-P energy: -28.529 tors. eta vs tors. theta energy: -38.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -266.065576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.065576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.065576 (E_RNA) where: Base-Base interactions energy: -127.039 where: short stacking energy: -73.122 Base-Backbone interact. energy: 1.162 local terms energy: -140.188771 where: bonds (distance) C4'-P energy: -35.957 bonds (distance) P-C4' energy: -43.965 flat angles C4'-P-C4' energy: -31.182 flat angles P-C4'-P energy: -26.272 tors. eta vs tors. theta energy: -2.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -245.401480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.401480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.401480 (E_RNA) where: Base-Base interactions energy: -125.237 where: short stacking energy: -69.684 Base-Backbone interact. energy: -1.055 local terms energy: -119.108560 where: bonds (distance) C4'-P energy: -29.172 bonds (distance) P-C4' energy: -37.258 flat angles C4'-P-C4' energy: -27.221 flat angles P-C4'-P energy: -22.871 tors. eta vs tors. theta energy: -2.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -177.493731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.493731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.493731 (E_RNA) where: Base-Base interactions energy: -63.925 where: short stacking energy: -41.805 Base-Backbone interact. energy: -0.376 local terms energy: -113.192798 where: bonds (distance) C4'-P energy: -37.256 bonds (distance) P-C4' energy: -28.578 flat angles C4'-P-C4' energy: -29.200 flat angles P-C4'-P energy: -28.976 tors. eta vs tors. theta energy: 10.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -721.694576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.694576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.694576 (E_RNA) where: Base-Base interactions energy: -490.429 where: short stacking energy: -212.937 Base-Backbone interact. energy: 0.301 local terms energy: -231.566081 where: bonds (distance) C4'-P energy: -45.600 bonds (distance) P-C4' energy: -38.744 flat angles C4'-P-C4' energy: -47.816 flat angles P-C4'-P energy: -33.558 tors. eta vs tors. theta energy: -65.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -725.683641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.683641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.683641 (E_RNA) where: Base-Base interactions energy: -498.783 where: short stacking energy: -218.077 Base-Backbone interact. energy: -0.837 local terms energy: -226.063940 where: bonds (distance) C4'-P energy: -36.475 bonds (distance) P-C4' energy: -39.425 flat angles C4'-P-C4' energy: -52.429 flat angles P-C4'-P energy: -27.344 tors. eta vs tors. theta energy: -70.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -666.705960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.705960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.705960 (E_RNA) where: Base-Base interactions energy: -462.857 where: short stacking energy: -197.873 Base-Backbone interact. energy: 0.093 local terms energy: -203.941905 where: bonds (distance) C4'-P energy: -34.232 bonds (distance) P-C4' energy: -34.254 flat angles C4'-P-C4' energy: -46.452 flat angles P-C4'-P energy: -30.270 tors. eta vs tors. theta energy: -58.734 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: 350 Temperature: 1.050000 Total energy: -612.923232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.923232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.923232 (E_RNA) where: Base-Base interactions energy: -433.774 where: short stacking energy: -175.632 Base-Backbone interact. energy: 0.737 local terms energy: -179.885828 where: bonds (distance) C4'-P energy: -40.117 bonds (distance) P-C4' energy: -30.826 flat angles C4'-P-C4' energy: -41.309 flat angles P-C4'-P energy: -19.816 tors. eta vs tors. theta energy: -47.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -630.304306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.304306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.304306 (E_RNA) where: Base-Base interactions energy: -438.283 where: short stacking energy: -191.692 Base-Backbone interact. energy: -0.832 local terms energy: -191.189253 where: bonds (distance) C4'-P energy: -32.368 bonds (distance) P-C4' energy: -45.567 flat angles C4'-P-C4' energy: -36.103 flat angles P-C4'-P energy: -20.864 tors. eta vs tors. theta energy: -56.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -541.210648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.210648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.210648 (E_RNA) where: Base-Base interactions energy: -365.378 where: short stacking energy: -149.552 Base-Backbone interact. energy: -1.172 local terms energy: -174.659988 where: bonds (distance) C4'-P energy: -33.228 bonds (distance) P-C4' energy: -33.647 flat angles C4'-P-C4' energy: -37.975 flat angles P-C4'-P energy: -27.056 tors. eta vs tors. theta energy: -42.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -459.319845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.319845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.319845 (E_RNA) where: Base-Base interactions energy: -298.064 where: short stacking energy: -122.832 Base-Backbone interact. energy: -0.969 local terms energy: -160.286816 where: bonds (distance) C4'-P energy: -29.600 bonds (distance) P-C4' energy: -31.611 flat angles C4'-P-C4' energy: -36.649 flat angles P-C4'-P energy: -23.781 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: 8, replica: 7 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -285.883513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.883513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.883513 (E_RNA) where: Base-Base interactions energy: -160.265 where: short stacking energy: -72.673 Base-Backbone interact. energy: -0.800 local terms energy: -124.818276 where: bonds (distance) C4'-P energy: -28.883 bonds (distance) P-C4' energy: -37.693 flat angles C4'-P-C4' energy: -35.924 flat angles P-C4'-P energy: -24.551 tors. eta vs tors. theta energy: 2.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -204.947223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.947223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.947223 (E_RNA) where: Base-Base interactions energy: -76.995 where: short stacking energy: -55.138 Base-Backbone interact. energy: 0.771 local terms energy: -128.723586 where: bonds (distance) C4'-P energy: -31.036 bonds (distance) P-C4' energy: -37.307 flat angles C4'-P-C4' energy: -38.633 flat angles P-C4'-P energy: -18.337 tors. eta vs tors. theta energy: -3.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -233.217110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.217110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.217110 (E_RNA) where: Base-Base interactions energy: -123.122 where: short stacking energy: -67.930 Base-Backbone interact. energy: 3.287 local terms energy: -113.381752 where: bonds (distance) C4'-P energy: -32.299 bonds (distance) P-C4' energy: -26.944 flat angles C4'-P-C4' energy: -32.054 flat angles P-C4'-P energy: -21.287 tors. eta vs tors. theta energy: -0.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -728.899877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.899877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.899877 (E_RNA) where: Base-Base interactions energy: -494.539 where: short stacking energy: -215.281 Base-Backbone interact. energy: 0.399 local terms energy: -234.759617 where: bonds (distance) C4'-P energy: -41.172 bonds (distance) P-C4' energy: -47.700 flat angles C4'-P-C4' energy: -44.488 flat angles P-C4'-P energy: -33.300 tors. eta vs tors. theta energy: -68.100 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: 5 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -724.819691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.819691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.819691 (E_RNA) where: Base-Base interactions energy: -501.320 where: short stacking energy: -212.934 Base-Backbone interact. energy: -0.976 local terms energy: -222.523722 where: bonds (distance) C4'-P energy: -37.797 bonds (distance) P-C4' energy: -40.825 flat angles C4'-P-C4' energy: -43.092 flat angles P-C4'-P energy: -34.359 tors. eta vs tors. theta energy: -66.451 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: 9 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -677.769858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.769858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.769858 (E_RNA) where: Base-Base interactions energy: -477.095 where: short stacking energy: -198.633 Base-Backbone interact. energy: 0.839 local terms energy: -201.513344 where: bonds (distance) C4'-P energy: -35.770 bonds (distance) P-C4' energy: -38.313 flat angles C4'-P-C4' energy: -41.631 flat angles P-C4'-P energy: -32.385 tors. eta vs tors. theta energy: -53.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -640.185418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.185418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.185418 (E_RNA) where: Base-Base interactions energy: -435.820 where: short stacking energy: -180.014 Base-Backbone interact. energy: -0.662 local terms energy: -203.703191 where: bonds (distance) C4'-P energy: -38.977 bonds (distance) P-C4' energy: -33.620 flat angles C4'-P-C4' energy: -46.038 flat angles P-C4'-P energy: -30.096 tors. eta vs tors. theta energy: -54.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -629.666507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.666507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.666507 (E_RNA) where: Base-Base interactions energy: -434.166 where: short stacking energy: -177.318 Base-Backbone interact. energy: -0.629 local terms energy: -194.871489 where: bonds (distance) C4'-P energy: -35.058 bonds (distance) P-C4' energy: -39.854 flat angles C4'-P-C4' energy: -40.697 flat angles P-C4'-P energy: -21.041 tors. eta vs tors. theta energy: -58.221 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: 10 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -542.003466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.003466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.003466 (E_RNA) where: Base-Base interactions energy: -368.499 where: short stacking energy: -162.982 Base-Backbone interact. energy: -0.523 local terms energy: -172.981564 where: bonds (distance) C4'-P energy: -42.053 bonds (distance) P-C4' energy: -25.360 flat angles C4'-P-C4' energy: -39.438 flat angles P-C4'-P energy: -22.350 tors. eta vs tors. theta energy: -43.780 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: 351 Temperature: 1.200000 Total energy: -485.210333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.210333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.210333 (E_RNA) where: Base-Base interactions energy: -316.401 where: short stacking energy: -143.439 Base-Backbone interact. energy: -0.658 local terms energy: -168.151144 where: bonds (distance) C4'-P energy: -32.272 bonds (distance) P-C4' energy: -35.459 flat angles C4'-P-C4' energy: -36.476 flat angles P-C4'-P energy: -26.647 tors. eta vs tors. theta energy: -37.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -302.247741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.247741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.247741 (E_RNA) where: Base-Base interactions energy: -160.240 where: short stacking energy: -82.020 Base-Backbone interact. energy: 0.580 local terms energy: -142.587717 where: bonds (distance) C4'-P energy: -33.705 bonds (distance) P-C4' energy: -32.639 flat angles C4'-P-C4' energy: -32.035 flat angles P-C4'-P energy: -27.927 tors. eta vs tors. theta energy: -16.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -226.541513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.541513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.541513 (E_RNA) where: Base-Base interactions energy: -99.637 where: short stacking energy: -60.733 Base-Backbone interact. energy: -0.940 local terms energy: -125.964253 where: bonds (distance) C4'-P energy: -36.414 bonds (distance) P-C4' energy: -41.967 flat angles C4'-P-C4' energy: -29.435 flat angles P-C4'-P energy: -16.356 tors. eta vs tors. theta energy: -1.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -248.749016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.749016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.749016 (E_RNA) where: Base-Base interactions energy: -124.217 where: short stacking energy: -78.198 Base-Backbone interact. energy: -2.852 local terms energy: -121.680052 where: bonds (distance) C4'-P energy: -27.591 bonds (distance) P-C4' energy: -38.132 flat angles C4'-P-C4' energy: -26.398 flat angles P-C4'-P energy: -16.512 tors. eta vs tors. theta energy: -13.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -738.359778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.359778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.359778 (E_RNA) where: Base-Base interactions energy: -508.167 where: short stacking energy: -209.704 Base-Backbone interact. energy: -0.073 local terms energy: -230.119862 where: bonds (distance) C4'-P energy: -42.456 bonds (distance) P-C4' energy: -40.742 flat angles C4'-P-C4' energy: -45.768 flat angles P-C4'-P energy: -32.420 tors. eta vs tors. theta energy: -68.733 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: 2, replica: 5 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -725.261870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.261870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.261870 (E_RNA) where: Base-Base interactions energy: -499.585 where: short stacking energy: -213.353 Base-Backbone interact. energy: -1.078 local terms energy: -224.598696 where: bonds (distance) C4'-P energy: -46.235 bonds (distance) P-C4' energy: -36.829 flat angles C4'-P-C4' energy: -43.942 flat angles P-C4'-P energy: -29.449 tors. eta vs tors. theta energy: -68.143 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: 3, replica: 9 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -689.490711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.490711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.490711 (E_RNA) where: Base-Base interactions energy: -479.522 where: short stacking energy: -203.622 Base-Backbone interact. energy: -0.438 local terms energy: -209.531401 where: bonds (distance) C4'-P energy: -46.067 bonds (distance) P-C4' energy: -36.518 flat angles C4'-P-C4' energy: -47.598 flat angles P-C4'-P energy: -18.312 tors. eta vs tors. theta energy: -61.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -653.538930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.538930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.538930 (E_RNA) where: Base-Base interactions energy: -448.405 where: short stacking energy: -199.264 Base-Backbone interact. energy: -0.661 local terms energy: -204.473377 where: bonds (distance) C4'-P energy: -37.774 bonds (distance) P-C4' energy: -38.744 flat angles C4'-P-C4' energy: -43.393 flat angles P-C4'-P energy: -27.381 tors. eta vs tors. theta energy: -57.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -645.228502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.228502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.228502 (E_RNA) where: Base-Base interactions energy: -442.664 where: short stacking energy: -195.361 Base-Backbone interact. energy: -0.202 local terms energy: -202.362746 where: bonds (distance) C4'-P energy: -35.857 bonds (distance) P-C4' energy: -38.891 flat angles C4'-P-C4' energy: -45.360 flat angles P-C4'-P energy: -24.847 tors. eta vs tors. theta energy: -57.409 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: 10 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -551.449555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.449555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.449555 (E_RNA) where: Base-Base interactions energy: -373.670 where: short stacking energy: -152.215 Base-Backbone interact. energy: 0.047 local terms energy: -177.826560 where: bonds (distance) C4'-P energy: -37.531 bonds (distance) P-C4' energy: -36.093 flat angles C4'-P-C4' energy: -36.685 flat angles P-C4'-P energy: -26.211 tors. eta vs tors. theta energy: -41.307 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: 352 Temperature: 1.200000 Total energy: -481.500962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.500962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.500962 (E_RNA) where: Base-Base interactions energy: -321.462 where: short stacking energy: -140.793 Base-Backbone interact. energy: -0.807 local terms energy: -159.232169 where: bonds (distance) C4'-P energy: -30.669 bonds (distance) P-C4' energy: -36.319 flat angles C4'-P-C4' energy: -32.880 flat angles P-C4'-P energy: -22.011 tors. eta vs tors. theta energy: -37.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -306.914980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.914980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.914980 (E_RNA) where: Base-Base interactions energy: -166.820 where: short stacking energy: -83.402 Base-Backbone interact. energy: -1.000 local terms energy: -139.095664 where: bonds (distance) C4'-P energy: -41.068 bonds (distance) P-C4' energy: -38.509 flat angles C4'-P-C4' energy: -36.321 flat angles P-C4'-P energy: -7.972 tors. eta vs tors. theta energy: -15.226 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: 2 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -211.173129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.173129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.173129 (E_RNA) where: Base-Base interactions energy: -91.549 where: short stacking energy: -57.164 Base-Backbone interact. energy: -2.504 local terms energy: -117.120376 where: bonds (distance) C4'-P energy: -25.676 bonds (distance) P-C4' energy: -34.193 flat angles C4'-P-C4' energy: -35.390 flat angles P-C4'-P energy: -19.193 tors. eta vs tors. theta energy: -2.668 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: 4 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -236.425014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.425014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.425014 (E_RNA) where: Base-Base interactions energy: -110.972 where: short stacking energy: -71.753 Base-Backbone interact. energy: -0.023 local terms energy: -125.430552 where: bonds (distance) C4'-P energy: -37.253 bonds (distance) P-C4' energy: -40.034 flat angles C4'-P-C4' energy: -34.043 flat angles P-C4'-P energy: -12.251 tors. eta vs tors. theta energy: -1.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -715.572039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.572039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.572039 (E_RNA) where: Base-Base interactions energy: -489.360 where: short stacking energy: -204.099 Base-Backbone interact. energy: -0.421 local terms energy: -225.791504 where: bonds (distance) C4'-P energy: -42.626 bonds (distance) P-C4' energy: -38.609 flat angles C4'-P-C4' energy: -45.021 flat angles P-C4'-P energy: -33.313 tors. eta vs tors. theta energy: -66.223 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: 5 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -744.094299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.094299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.094299 (E_RNA) where: Base-Base interactions energy: -508.891 where: short stacking energy: -212.501 Base-Backbone interact. energy: -1.221 local terms energy: -233.982894 where: bonds (distance) C4'-P energy: -44.475 bonds (distance) P-C4' energy: -38.742 flat angles C4'-P-C4' energy: -49.911 flat angles P-C4'-P energy: -29.600 tors. eta vs tors. theta energy: -71.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -676.147779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.147779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.147779 (E_RNA) where: Base-Base interactions energy: -461.330 where: short stacking energy: -207.115 Base-Backbone interact. energy: -0.799 local terms energy: -214.018992 where: bonds (distance) C4'-P energy: -36.699 bonds (distance) P-C4' energy: -32.830 flat angles C4'-P-C4' energy: -47.078 flat angles P-C4'-P energy: -34.140 tors. eta vs tors. theta energy: -63.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -652.263312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.263312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.263312 (E_RNA) where: Base-Base interactions energy: -446.091 where: short stacking energy: -198.123 Base-Backbone interact. energy: 3.472 local terms energy: -209.644553 where: bonds (distance) C4'-P energy: -38.680 bonds (distance) P-C4' energy: -36.092 flat angles C4'-P-C4' energy: -47.800 flat angles P-C4'-P energy: -33.445 tors. eta vs tors. theta energy: -53.627 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: 3 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -658.210669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.210669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.210669 (E_RNA) where: Base-Base interactions energy: -461.168 where: short stacking energy: -198.749 Base-Backbone interact. energy: -0.029 local terms energy: -197.013582 where: bonds (distance) C4'-P energy: -33.001 bonds (distance) P-C4' energy: -25.292 flat angles C4'-P-C4' energy: -46.861 flat angles P-C4'-P energy: -28.318 tors. eta vs tors. theta energy: -63.540 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: 6, replica: 10 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -579.180027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.180027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.180027 (E_RNA) where: Base-Base interactions energy: -387.251 where: short stacking energy: -154.219 Base-Backbone interact. energy: -1.290 local terms energy: -190.638878 where: bonds (distance) C4'-P energy: -39.064 bonds (distance) P-C4' energy: -42.207 flat angles C4'-P-C4' energy: -41.135 flat angles P-C4'-P energy: -26.409 tors. eta vs tors. theta energy: -41.823 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: 353 Temperature: 1.200000 Total energy: -469.527469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.527469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.527469 (E_RNA) where: Base-Base interactions energy: -302.390 where: short stacking energy: -138.468 Base-Backbone interact. energy: -1.348 local terms energy: -165.789733 where: bonds (distance) C4'-P energy: -27.312 bonds (distance) P-C4' energy: -35.726 flat angles C4'-P-C4' energy: -35.802 flat angles P-C4'-P energy: -25.269 tors. eta vs tors. theta energy: -41.681 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: 7 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -282.297495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.297495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.297495 (E_RNA) where: Base-Base interactions energy: -167.803 where: short stacking energy: -87.726 Base-Backbone interact. energy: -0.283 local terms energy: -114.211404 where: bonds (distance) C4'-P energy: -31.134 bonds (distance) P-C4' energy: -25.576 flat angles C4'-P-C4' energy: -27.430 flat angles P-C4'-P energy: -15.811 tors. eta vs tors. theta energy: -14.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -192.083548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.083548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.083548 (E_RNA) where: Base-Base interactions energy: -98.712 where: short stacking energy: -53.277 Base-Backbone interact. energy: 0.299 local terms energy: -93.671001 where: bonds (distance) C4'-P energy: -36.329 bonds (distance) P-C4' energy: -34.727 flat angles C4'-P-C4' energy: -9.125 flat angles P-C4'-P energy: -17.785 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: 10, replica: 4 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -193.955512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.955512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.955512 (E_RNA) where: Base-Base interactions energy: -91.180 where: short stacking energy: -51.680 Base-Backbone interact. energy: 0.097 local terms energy: -102.871824 where: bonds (distance) C4'-P energy: -32.027 bonds (distance) P-C4' energy: -33.514 flat angles C4'-P-C4' energy: -27.703 flat angles P-C4'-P energy: -15.537 tors. eta vs tors. theta energy: 5.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -747.182319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.182319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.182319 (E_RNA) where: Base-Base interactions energy: -520.896 where: short stacking energy: -227.030 Base-Backbone interact. energy: -1.065 local terms energy: -225.220753 where: bonds (distance) C4'-P energy: -34.294 bonds (distance) P-C4' energy: -43.642 flat angles C4'-P-C4' energy: -48.003 flat angles P-C4'-P energy: -31.399 tors. eta vs tors. theta energy: -67.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -688.420612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.420612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.420612 (E_RNA) where: Base-Base interactions energy: -456.983 where: short stacking energy: -189.956 Base-Backbone interact. energy: -0.243 local terms energy: -231.194607 where: bonds (distance) C4'-P energy: -44.281 bonds (distance) P-C4' energy: -44.960 flat angles C4'-P-C4' energy: -43.219 flat angles P-C4'-P energy: -37.404 tors. eta vs tors. theta energy: -61.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -677.986169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.986169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.986169 (E_RNA) where: Base-Base interactions energy: -471.782 where: short stacking energy: -209.782 Base-Backbone interact. energy: -0.204 local terms energy: -205.999292 where: bonds (distance) C4'-P energy: -37.232 bonds (distance) P-C4' energy: -29.376 flat angles C4'-P-C4' energy: -44.328 flat angles P-C4'-P energy: -34.514 tors. eta vs tors. theta energy: -60.550 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: 1 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -664.220037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.220037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.220037 (E_RNA) where: Base-Base interactions energy: -442.060 where: short stacking energy: -187.209 Base-Backbone interact. energy: -0.351 local terms energy: -221.809260 where: bonds (distance) C4'-P energy: -35.208 bonds (distance) P-C4' energy: -47.571 flat angles C4'-P-C4' energy: -48.850 flat angles P-C4'-P energy: -34.295 tors. eta vs tors. theta energy: -55.885 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: 3 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -653.879014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.879014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.879014 (E_RNA) where: Base-Base interactions energy: -442.057 where: short stacking energy: -192.708 Base-Backbone interact. energy: -0.074 local terms energy: -211.748421 where: bonds (distance) C4'-P energy: -38.723 bonds (distance) P-C4' energy: -42.794 flat angles C4'-P-C4' energy: -45.948 flat angles P-C4'-P energy: -27.056 tors. eta vs tors. theta energy: -57.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -580.801385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.801385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.801385 (E_RNA) where: Base-Base interactions energy: -400.422 where: short stacking energy: -166.344 Base-Backbone interact. energy: -0.384 local terms energy: -179.995691 where: bonds (distance) C4'-P energy: -35.767 bonds (distance) P-C4' energy: -39.256 flat angles C4'-P-C4' energy: -37.032 flat angles P-C4'-P energy: -23.851 tors. eta vs tors. theta energy: -44.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -473.910934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.910934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.910934 (E_RNA) where: Base-Base interactions energy: -314.633 where: short stacking energy: -136.867 Base-Backbone interact. energy: -0.979 local terms energy: -158.299381 where: bonds (distance) C4'-P energy: -23.418 bonds (distance) P-C4' energy: -36.818 flat angles C4'-P-C4' energy: -40.362 flat angles P-C4'-P energy: -20.935 tors. eta vs tors. theta energy: -36.766 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: 7 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -247.220973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.220973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.220973 (E_RNA) where: Base-Base interactions energy: -121.321 where: short stacking energy: -80.800 Base-Backbone interact. energy: 3.077 local terms energy: -128.976281 where: bonds (distance) C4'-P energy: -36.814 bonds (distance) P-C4' energy: -31.733 flat angles C4'-P-C4' energy: -27.522 flat angles P-C4'-P energy: -18.764 tors. eta vs tors. theta energy: -14.142 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: 4 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -250.761489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.761489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.761489 (E_RNA) where: Base-Base interactions energy: -113.950 where: short stacking energy: -65.180 Base-Backbone interact. energy: -0.140 local terms energy: -136.672179 where: bonds (distance) C4'-P energy: -37.125 bonds (distance) P-C4' energy: -35.928 flat angles C4'-P-C4' energy: -36.493 flat angles P-C4'-P energy: -22.215 tors. eta vs tors. theta energy: -4.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -197.077654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.077654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.077654 (E_RNA) where: Base-Base interactions energy: -80.743 where: short stacking energy: -63.690 Base-Backbone interact. energy: -2.556 local terms energy: -113.779194 where: bonds (distance) C4'-P energy: -27.942 bonds (distance) P-C4' energy: -38.847 flat angles C4'-P-C4' energy: -23.788 flat angles P-C4'-P energy: -17.243 tors. eta vs tors. theta energy: -5.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -738.769036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.769036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.769036 (E_RNA) where: Base-Base interactions energy: -500.445 where: short stacking energy: -202.695 Base-Backbone interact. energy: -0.837 local terms energy: -237.487666 where: bonds (distance) C4'-P energy: -43.061 bonds (distance) P-C4' energy: -46.397 flat angles C4'-P-C4' energy: -49.404 flat angles P-C4'-P energy: -33.863 tors. eta vs tors. theta energy: -64.762 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: 6 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -712.512786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.512786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.512786 (E_RNA) where: Base-Base interactions energy: -480.021 where: short stacking energy: -207.898 Base-Backbone interact. energy: -0.539 local terms energy: -231.953530 where: bonds (distance) C4'-P energy: -37.588 bonds (distance) P-C4' energy: -41.172 flat angles C4'-P-C4' energy: -49.431 flat angles P-C4'-P energy: -38.464 tors. eta vs tors. theta energy: -65.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -696.679789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.679789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.679789 (E_RNA) where: Base-Base interactions energy: -480.461 where: short stacking energy: -192.465 Base-Backbone interact. energy: -0.560 local terms energy: -215.659210 where: bonds (distance) C4'-P energy: -40.922 bonds (distance) P-C4' energy: -40.664 flat angles C4'-P-C4' energy: -49.129 flat angles P-C4'-P energy: -24.504 tors. eta vs tors. theta energy: -60.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -660.168875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.168875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.168875 (E_RNA) where: Base-Base interactions energy: -467.256 where: short stacking energy: -196.352 Base-Backbone interact. energy: -0.358 local terms energy: -192.554725 where: bonds (distance) C4'-P energy: -38.167 bonds (distance) P-C4' energy: -39.595 flat angles C4'-P-C4' energy: -39.129 flat angles P-C4'-P energy: -22.165 tors. eta vs tors. theta energy: -53.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -633.767377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.767377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.767377 (E_RNA) where: Base-Base interactions energy: -438.111 where: short stacking energy: -178.450 Base-Backbone interact. energy: -0.417 local terms energy: -195.238722 where: bonds (distance) C4'-P energy: -27.603 bonds (distance) P-C4' energy: -38.550 flat angles C4'-P-C4' energy: -46.755 flat angles P-C4'-P energy: -27.856 tors. eta vs tors. theta energy: -54.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -609.634633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.634633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.634633 (E_RNA) where: Base-Base interactions energy: -416.865 where: short stacking energy: -159.852 Base-Backbone interact. energy: -0.565 local terms energy: -192.204178 where: bonds (distance) C4'-P energy: -36.770 bonds (distance) P-C4' energy: -40.137 flat angles C4'-P-C4' energy: -38.341 flat angles P-C4'-P energy: -27.539 tors. eta vs tors. theta energy: -49.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -463.790799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.790799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.790799 (E_RNA) where: Base-Base interactions energy: -302.273 where: short stacking energy: -133.821 Base-Backbone interact. energy: -0.485 local terms energy: -161.032409 where: bonds (distance) C4'-P energy: -31.661 bonds (distance) P-C4' energy: -32.109 flat angles C4'-P-C4' energy: -35.879 flat angles P-C4'-P energy: -25.504 tors. eta vs tors. theta energy: -35.880 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: 4 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -287.229911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.229911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.229911 (E_RNA) where: Base-Base interactions energy: -140.536 where: short stacking energy: -86.740 Base-Backbone interact. energy: -1.609 local terms energy: -145.084957 where: bonds (distance) C4'-P energy: -33.675 bonds (distance) P-C4' energy: -37.229 flat angles C4'-P-C4' energy: -32.955 flat angles P-C4'-P energy: -25.170 tors. eta vs tors. theta energy: -16.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -249.877046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.877046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.877046 (E_RNA) where: Base-Base interactions energy: -141.842 where: short stacking energy: -64.779 Base-Backbone interact. energy: -0.449 local terms energy: -107.586043 where: bonds (distance) C4'-P energy: -25.735 bonds (distance) P-C4' energy: -32.527 flat angles C4'-P-C4' energy: -24.561 flat angles P-C4'-P energy: -23.858 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: 355 Temperature: 1.350000 Total energy: -190.298007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.298007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.298007 (E_RNA) where: Base-Base interactions energy: -75.323 where: short stacking energy: -48.707 Base-Backbone interact. energy: -1.131 local terms energy: -113.844059 where: bonds (distance) C4'-P energy: -43.181 bonds (distance) P-C4' energy: -29.986 flat angles C4'-P-C4' energy: -31.394 flat angles P-C4'-P energy: -14.589 tors. eta vs tors. theta energy: 5.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -734.191005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.191005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.191005 (E_RNA) where: Base-Base interactions energy: -508.634 where: short stacking energy: -214.872 Base-Backbone interact. energy: -1.051 local terms energy: -224.506260 where: bonds (distance) C4'-P energy: -42.851 bonds (distance) P-C4' energy: -42.397 flat angles C4'-P-C4' energy: -45.129 flat angles P-C4'-P energy: -28.272 tors. eta vs tors. theta energy: -65.857 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: 2, replica: 6 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -703.592205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.592205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.592205 (E_RNA) where: Base-Base interactions energy: -483.175 where: short stacking energy: -208.538 Base-Backbone interact. energy: -0.159 local terms energy: -220.258139 where: bonds (distance) C4'-P energy: -41.456 bonds (distance) P-C4' energy: -41.840 flat angles C4'-P-C4' energy: -40.403 flat angles P-C4'-P energy: -33.704 tors. eta vs tors. theta energy: -62.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -685.945860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.945860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.945860 (E_RNA) where: Base-Base interactions energy: -481.088 where: short stacking energy: -192.662 Base-Backbone interact. energy: 2.558 local terms energy: -207.416505 where: bonds (distance) C4'-P energy: -37.486 bonds (distance) P-C4' energy: -30.590 flat angles C4'-P-C4' energy: -47.568 flat angles P-C4'-P energy: -32.032 tors. eta vs tors. theta energy: -59.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -644.770910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.770910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.770910 (E_RNA) where: Base-Base interactions energy: -453.345 where: short stacking energy: -194.660 Base-Backbone interact. energy: -2.217 local terms energy: -189.209114 where: bonds (distance) C4'-P energy: -34.222 bonds (distance) P-C4' energy: -38.852 flat angles C4'-P-C4' energy: -41.914 flat angles P-C4'-P energy: -21.093 tors. eta vs tors. theta energy: -53.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -628.421749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.421749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.421749 (E_RNA) where: Base-Base interactions energy: -431.664 where: short stacking energy: -177.601 Base-Backbone interact. energy: -0.813 local terms energy: -195.944082 where: bonds (distance) C4'-P energy: -34.211 bonds (distance) P-C4' energy: -40.603 flat angles C4'-P-C4' energy: -47.651 flat angles P-C4'-P energy: -26.940 tors. eta vs tors. theta energy: -46.539 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: 10 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -626.661818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.661818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.661818 (E_RNA) where: Base-Base interactions energy: -431.532 where: short stacking energy: -190.776 Base-Backbone interact. energy: -1.268 local terms energy: -193.861705 where: bonds (distance) C4'-P energy: -36.604 bonds (distance) P-C4' energy: -38.512 flat angles C4'-P-C4' energy: -38.056 flat angles P-C4'-P energy: -29.967 tors. eta vs tors. theta energy: -50.724 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: 8 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -461.984713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.984713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.984713 (E_RNA) where: Base-Base interactions energy: -274.665 where: short stacking energy: -137.970 Base-Backbone interact. energy: 0.425 local terms energy: -187.744930 where: bonds (distance) C4'-P energy: -39.650 bonds (distance) P-C4' energy: -36.805 flat angles C4'-P-C4' energy: -41.939 flat angles P-C4'-P energy: -24.936 tors. eta vs tors. theta energy: -44.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -246.758292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.758292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.758292 (E_RNA) where: Base-Base interactions energy: -119.682 where: short stacking energy: -71.627 Base-Backbone interact. energy: -0.228 local terms energy: -126.848257 where: bonds (distance) C4'-P energy: -28.805 bonds (distance) P-C4' energy: -37.846 flat angles C4'-P-C4' energy: -29.173 flat angles P-C4'-P energy: -23.405 tors. eta vs tors. theta energy: -7.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -293.637622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.637622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.637622 (E_RNA) where: Base-Base interactions energy: -160.929 where: short stacking energy: -89.218 Base-Backbone interact. energy: -1.589 local terms energy: -131.119657 where: bonds (distance) C4'-P energy: -39.815 bonds (distance) P-C4' energy: -39.020 flat angles C4'-P-C4' energy: -35.639 flat angles P-C4'-P energy: -14.010 tors. eta vs tors. theta energy: -2.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -199.378270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.378270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.378270 (E_RNA) where: Base-Base interactions energy: -93.593 where: short stacking energy: -57.978 Base-Backbone interact. energy: 2.079 local terms energy: -107.863954 where: bonds (distance) C4'-P energy: -38.446 bonds (distance) P-C4' energy: -29.847 flat angles C4'-P-C4' energy: -25.862 flat angles P-C4'-P energy: -19.932 tors. eta vs tors. theta energy: 6.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -736.589747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.589747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.589747 (E_RNA) where: Base-Base interactions energy: -514.497 where: short stacking energy: -218.373 Base-Backbone interact. energy: -1.285 local terms energy: -220.807778 where: bonds (distance) C4'-P energy: -33.765 bonds (distance) P-C4' energy: -42.036 flat angles C4'-P-C4' energy: -49.648 flat angles P-C4'-P energy: -28.918 tors. eta vs tors. theta energy: -66.441 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: 2, replica: 6 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -712.276706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.276706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.276706 (E_RNA) where: Base-Base interactions energy: -478.910 where: short stacking energy: -209.192 Base-Backbone interact. energy: 0.408 local terms energy: -233.774684 where: bonds (distance) C4'-P energy: -35.167 bonds (distance) P-C4' energy: -45.112 flat angles C4'-P-C4' energy: -50.778 flat angles P-C4'-P energy: -37.450 tors. eta vs tors. theta energy: -65.267 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: 9 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -688.624896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.624896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.624896 (E_RNA) where: Base-Base interactions energy: -480.327 where: short stacking energy: -200.286 Base-Backbone interact. energy: -0.168 local terms energy: -208.130100 where: bonds (distance) C4'-P energy: -41.755 bonds (distance) P-C4' energy: -40.375 flat angles C4'-P-C4' energy: -36.972 flat angles P-C4'-P energy: -33.383 tors. eta vs tors. theta energy: -55.645 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: 1 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -642.860594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.860594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.860594 (E_RNA) where: Base-Base interactions energy: -433.955 where: short stacking energy: -181.816 Base-Backbone interact. energy: -0.639 local terms energy: -208.266579 where: bonds (distance) C4'-P energy: -35.252 bonds (distance) P-C4' energy: -37.475 flat angles C4'-P-C4' energy: -47.494 flat angles P-C4'-P energy: -33.495 tors. eta vs tors. theta energy: -54.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -643.312301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.312301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.312301 (E_RNA) where: Base-Base interactions energy: -436.673 where: short stacking energy: -182.007 Base-Backbone interact. energy: -0.560 local terms energy: -206.079375 where: bonds (distance) C4'-P energy: -39.930 bonds (distance) P-C4' energy: -40.128 flat angles C4'-P-C4' energy: -41.740 flat angles P-C4'-P energy: -29.623 tors. eta vs tors. theta energy: -54.658 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: 6, replica: 10 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -627.819884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.819884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.819884 (E_RNA) where: Base-Base interactions energy: -425.784 where: short stacking energy: -174.739 Base-Backbone interact. energy: -0.770 local terms energy: -201.265397 where: bonds (distance) C4'-P energy: -43.358 bonds (distance) P-C4' energy: -43.023 flat angles C4'-P-C4' energy: -41.316 flat angles P-C4'-P energy: -25.146 tors. eta vs tors. theta energy: -48.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -463.781944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.781944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.781944 (E_RNA) where: Base-Base interactions energy: -297.847 where: short stacking energy: -149.426 Base-Backbone interact. energy: 0.071 local terms energy: -166.006399 where: bonds (distance) C4'-P energy: -35.987 bonds (distance) P-C4' energy: -31.380 flat angles C4'-P-C4' energy: -30.498 flat angles P-C4'-P energy: -28.140 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: 8, replica: 4 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -265.640911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.640911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.640911 (E_RNA) where: Base-Base interactions energy: -121.991 where: short stacking energy: -73.765 Base-Backbone interact. energy: 1.968 local terms energy: -145.617114 where: bonds (distance) C4'-P energy: -32.290 bonds (distance) P-C4' energy: -43.646 flat angles C4'-P-C4' energy: -33.404 flat angles P-C4'-P energy: -27.126 tors. eta vs tors. theta energy: -9.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -203.130853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.130853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.130853 (E_RNA) where: Base-Base interactions energy: -80.195 where: short stacking energy: -58.481 Base-Backbone interact. energy: -0.636 local terms energy: -122.299942 where: bonds (distance) C4'-P energy: -34.460 bonds (distance) P-C4' energy: -30.908 flat angles C4'-P-C4' energy: -29.446 flat angles P-C4'-P energy: -22.530 tors. eta vs tors. theta energy: -4.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -207.507835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.507835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.507835 (E_RNA) where: Base-Base interactions energy: -92.132 where: short stacking energy: -59.028 Base-Backbone interact. energy: -0.644 local terms energy: -114.731334 where: bonds (distance) C4'-P energy: -26.162 bonds (distance) P-C4' energy: -38.813 flat angles C4'-P-C4' energy: -28.024 flat angles P-C4'-P energy: -21.928 tors. eta vs tors. theta energy: 0.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -723.912197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.912197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.912197 (E_RNA) where: Base-Base interactions energy: -500.171 where: short stacking energy: -210.789 Base-Backbone interact. energy: 0.714 local terms energy: -224.455113 where: bonds (distance) C4'-P energy: -39.583 bonds (distance) P-C4' energy: -42.394 flat angles C4'-P-C4' energy: -45.813 flat angles P-C4'-P energy: -37.429 tors. eta vs tors. theta energy: -59.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -721.498719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.498719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.498719 (E_RNA) where: Base-Base interactions energy: -492.118 where: short stacking energy: -208.523 Base-Backbone interact. energy: -1.174 local terms energy: -228.206386 where: bonds (distance) C4'-P energy: -43.213 bonds (distance) P-C4' energy: -42.996 flat angles C4'-P-C4' energy: -46.367 flat angles P-C4'-P energy: -29.040 tors. eta vs tors. theta energy: -66.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -670.363281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.363281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.363281 (E_RNA) where: Base-Base interactions energy: -458.574 where: short stacking energy: -188.995 Base-Backbone interact. energy: -0.298 local terms energy: -211.491253 where: bonds (distance) C4'-P energy: -35.005 bonds (distance) P-C4' energy: -44.197 flat angles C4'-P-C4' energy: -40.582 flat angles P-C4'-P energy: -31.892 tors. eta vs tors. theta energy: -59.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -626.504633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.504633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.504633 (E_RNA) where: Base-Base interactions energy: -429.325 where: short stacking energy: -184.243 Base-Backbone interact. energy: 3.466 local terms energy: -200.645000 where: bonds (distance) C4'-P energy: -33.422 bonds (distance) P-C4' energy: -38.999 flat angles C4'-P-C4' energy: -44.567 flat angles P-C4'-P energy: -24.347 tors. eta vs tors. theta energy: -59.310 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: 5, replica: 3 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -659.691951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.691951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.691951 (E_RNA) where: Base-Base interactions energy: -450.773 where: short stacking energy: -184.470 Base-Backbone interact. energy: -0.093 local terms energy: -208.826045 where: bonds (distance) C4'-P energy: -42.627 bonds (distance) P-C4' energy: -36.186 flat angles C4'-P-C4' energy: -37.541 flat angles P-C4'-P energy: -37.545 tors. eta vs tors. theta energy: -54.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -600.005895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.005895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.005895 (E_RNA) where: Base-Base interactions energy: -407.128 where: short stacking energy: -189.616 Base-Backbone interact. energy: -0.368 local terms energy: -192.510694 where: bonds (distance) C4'-P energy: -25.977 bonds (distance) P-C4' energy: -37.078 flat angles C4'-P-C4' energy: -45.268 flat angles P-C4'-P energy: -26.973 tors. eta vs tors. theta energy: -57.214 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: 7, replica: 8 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -469.691180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.691180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.691180 (E_RNA) where: Base-Base interactions energy: -294.060 where: short stacking energy: -130.530 Base-Backbone interact. energy: 0.327 local terms energy: -175.958812 where: bonds (distance) C4'-P energy: -31.698 bonds (distance) P-C4' energy: -42.901 flat angles C4'-P-C4' energy: -34.903 flat angles P-C4'-P energy: -27.925 tors. eta vs tors. theta energy: -38.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -256.037762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.037762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.037762 (E_RNA) where: Base-Base interactions energy: -134.642 where: short stacking energy: -76.825 Base-Backbone interact. energy: -0.298 local terms energy: -121.097113 where: bonds (distance) C4'-P energy: -25.475 bonds (distance) P-C4' energy: -36.592 flat angles C4'-P-C4' energy: -26.427 flat angles P-C4'-P energy: -14.552 tors. eta vs tors. theta energy: -18.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -191.660407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.660407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.660407 (E_RNA) where: Base-Base interactions energy: -77.121 where: short stacking energy: -56.795 Base-Backbone interact. energy: -0.945 local terms energy: -113.594447 where: bonds (distance) C4'-P energy: -32.317 bonds (distance) P-C4' energy: -39.902 flat angles C4'-P-C4' energy: -30.877 flat angles P-C4'-P energy: -18.156 tors. eta vs tors. theta energy: 7.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -178.832423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.832423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.832423 (E_RNA) where: Base-Base interactions energy: -61.411 where: short stacking energy: -46.244 Base-Backbone interact. energy: -1.157 local terms energy: -116.264141 where: bonds (distance) C4'-P energy: -30.750 bonds (distance) P-C4' energy: -36.653 flat angles C4'-P-C4' energy: -34.614 flat angles P-C4'-P energy: -19.654 tors. eta vs tors. theta energy: 5.407 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: 6 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -733.363419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.363419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.363419 (E_RNA) where: Base-Base interactions energy: -495.336 where: short stacking energy: -216.009 Base-Backbone interact. energy: 0.577 local terms energy: -238.604821 where: bonds (distance) C4'-P energy: -41.601 bonds (distance) P-C4' energy: -43.660 flat angles C4'-P-C4' energy: -47.170 flat angles P-C4'-P energy: -35.488 tors. eta vs tors. theta energy: -70.685 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: 5 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -727.447930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.447930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.447930 (E_RNA) where: Base-Base interactions energy: -490.878 where: short stacking energy: -208.503 Base-Backbone interact. energy: -1.119 local terms energy: -235.451483 where: bonds (distance) C4'-P energy: -38.403 bonds (distance) P-C4' energy: -42.373 flat angles C4'-P-C4' energy: -50.771 flat angles P-C4'-P energy: -39.375 tors. eta vs tors. theta energy: -64.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -685.107740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.107740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.107740 (E_RNA) where: Base-Base interactions energy: -465.744 where: short stacking energy: -202.922 Base-Backbone interact. energy: -0.101 local terms energy: -219.263140 where: bonds (distance) C4'-P energy: -36.765 bonds (distance) P-C4' energy: -43.774 flat angles C4'-P-C4' energy: -47.140 flat angles P-C4'-P energy: -32.479 tors. eta vs tors. theta energy: -59.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -643.670273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.670273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.670273 (E_RNA) where: Base-Base interactions energy: -442.978 where: short stacking energy: -178.321 Base-Backbone interact. energy: -1.415 local terms energy: -199.277184 where: bonds (distance) C4'-P energy: -41.808 bonds (distance) P-C4' energy: -29.332 flat angles C4'-P-C4' energy: -46.313 flat angles P-C4'-P energy: -29.897 tors. eta vs tors. theta energy: -51.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -620.680721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.680721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.680721 (E_RNA) where: Base-Base interactions energy: -422.379 where: short stacking energy: -174.033 Base-Backbone interact. energy: -0.885 local terms energy: -197.416818 where: bonds (distance) C4'-P energy: -34.272 bonds (distance) P-C4' energy: -44.078 flat angles C4'-P-C4' energy: -40.748 flat angles P-C4'-P energy: -28.158 tors. eta vs tors. theta energy: -50.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -624.251840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.251840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.251840 (E_RNA) where: Base-Base interactions energy: -419.996 where: short stacking energy: -167.183 Base-Backbone interact. energy: 0.674 local terms energy: -204.929414 where: bonds (distance) C4'-P energy: -36.454 bonds (distance) P-C4' energy: -35.737 flat angles C4'-P-C4' energy: -46.286 flat angles P-C4'-P energy: -37.849 tors. eta vs tors. theta energy: -48.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -477.098597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.098597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.098597 (E_RNA) where: Base-Base interactions energy: -302.380 where: short stacking energy: -130.082 Base-Backbone interact. energy: -0.644 local terms energy: -174.074353 where: bonds (distance) C4'-P energy: -37.055 bonds (distance) P-C4' energy: -33.843 flat angles C4'-P-C4' energy: -39.681 flat angles P-C4'-P energy: -30.831 tors. eta vs tors. theta energy: -32.664 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: 359 Temperature: 1.250000 Total energy: -289.615721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.615721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.615721 (E_RNA) where: Base-Base interactions energy: -166.466 where: short stacking energy: -97.043 Base-Backbone interact. energy: -0.617 local terms energy: -122.532924 where: bonds (distance) C4'-P energy: -32.663 bonds (distance) P-C4' energy: -30.422 flat angles C4'-P-C4' energy: -33.093 flat angles P-C4'-P energy: -10.542 tors. eta vs tors. theta energy: -15.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -188.626875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.626875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.626875 (E_RNA) where: Base-Base interactions energy: -82.623 where: short stacking energy: -59.888 Base-Backbone interact. energy: -0.971 local terms energy: -105.032829 where: bonds (distance) C4'-P energy: -36.350 bonds (distance) P-C4' energy: -39.168 flat angles C4'-P-C4' energy: -22.789 flat angles P-C4'-P energy: -16.260 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: 10, replica: 7 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -249.279412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.279412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.279412 (E_RNA) where: Base-Base interactions energy: -106.795 where: short stacking energy: -73.584 Base-Backbone interact. energy: -0.340 local terms energy: -142.144236 where: bonds (distance) C4'-P energy: -39.705 bonds (distance) P-C4' energy: -29.788 flat angles C4'-P-C4' energy: -36.939 flat angles P-C4'-P energy: -30.623 tors. eta vs tors. theta energy: -5.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -739.604061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.604061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.604061 (E_RNA) where: Base-Base interactions energy: -516.204 where: short stacking energy: -221.128 Base-Backbone interact. energy: -1.150 local terms energy: -222.250339 where: bonds (distance) C4'-P energy: -41.276 bonds (distance) P-C4' energy: -40.938 flat angles C4'-P-C4' energy: -46.486 flat angles P-C4'-P energy: -31.344 tors. eta vs tors. theta energy: -62.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -704.999560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.999560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.999560 (E_RNA) where: Base-Base interactions energy: -472.105 where: short stacking energy: -198.738 Base-Backbone interact. energy: -0.122 local terms energy: -232.773117 where: bonds (distance) C4'-P energy: -39.789 bonds (distance) P-C4' energy: -43.897 flat angles C4'-P-C4' energy: -47.383 flat angles P-C4'-P energy: -36.612 tors. eta vs tors. theta energy: -65.092 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: 360 Temperature: 1.000000 Total energy: -699.820107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.820107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.820107 (E_RNA) where: Base-Base interactions energy: -482.528 where: short stacking energy: -181.605 Base-Backbone interact. energy: 0.053 local terms energy: -217.345656 where: bonds (distance) C4'-P energy: -36.098 bonds (distance) P-C4' energy: -40.998 flat angles C4'-P-C4' energy: -46.643 flat angles P-C4'-P energy: -34.708 tors. eta vs tors. theta energy: -58.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -649.801280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.801280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.801280 (E_RNA) where: Base-Base interactions energy: -443.901 where: short stacking energy: -196.074 Base-Backbone interact. energy: -0.482 local terms energy: -205.419153 where: bonds (distance) C4'-P energy: -37.169 bonds (distance) P-C4' energy: -40.744 flat angles C4'-P-C4' energy: -45.875 flat angles P-C4'-P energy: -33.698 tors. eta vs tors. theta energy: -47.933 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: 1 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -612.583120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.583120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.583120 (E_RNA) where: Base-Base interactions energy: -403.503 where: short stacking energy: -173.717 Base-Backbone interact. energy: 0.224 local terms energy: -209.303623 where: bonds (distance) C4'-P energy: -33.644 bonds (distance) P-C4' energy: -42.235 flat angles C4'-P-C4' energy: -45.205 flat angles P-C4'-P energy: -29.373 tors. eta vs tors. theta energy: -58.848 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: 10 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -602.141598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.141598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.141598 (E_RNA) where: Base-Base interactions energy: -411.016 where: short stacking energy: -164.917 Base-Backbone interact. energy: -0.265 local terms energy: -190.860980 where: bonds (distance) C4'-P energy: -32.389 bonds (distance) P-C4' energy: -34.406 flat angles C4'-P-C4' energy: -40.971 flat angles P-C4'-P energy: -31.864 tors. eta vs tors. theta energy: -51.231 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: 360 Temperature: 1.200000 Total energy: -441.696544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.696544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.696544 (E_RNA) where: Base-Base interactions energy: -279.969 where: short stacking energy: -113.896 Base-Backbone interact. energy: -0.593 local terms energy: -161.134457 where: bonds (distance) C4'-P energy: -40.030 bonds (distance) P-C4' energy: -33.666 flat angles C4'-P-C4' energy: -35.768 flat angles P-C4'-P energy: -17.785 tors. eta vs tors. theta energy: -33.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -270.957637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.957637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.957637 (E_RNA) where: Base-Base interactions energy: -159.584 where: short stacking energy: -83.979 Base-Backbone interact. energy: -0.516 local terms energy: -110.858126 where: bonds (distance) C4'-P energy: -32.970 bonds (distance) P-C4' energy: -35.382 flat angles C4'-P-C4' energy: -18.138 flat angles P-C4'-P energy: -18.083 tors. eta vs tors. theta energy: -6.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -190.405975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.405975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.405975 (E_RNA) where: Base-Base interactions energy: -74.856 where: short stacking energy: -69.097 Base-Backbone interact. energy: -0.855 local terms energy: -114.695303 where: bonds (distance) C4'-P energy: -30.776 bonds (distance) P-C4' energy: -43.426 flat angles C4'-P-C4' energy: -30.055 flat angles P-C4'-P energy: -11.134 tors. eta vs tors. theta energy: 0.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -180.181538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.181538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.181538 (E_RNA) where: Base-Base interactions energy: -53.943 where: short stacking energy: -49.815 Base-Backbone interact. energy: 1.719 local terms energy: -127.957961 where: bonds (distance) C4'-P energy: -32.596 bonds (distance) P-C4' energy: -44.069 flat angles C4'-P-C4' energy: -29.659 flat angles P-C4'-P energy: -22.520 tors. eta vs tors. theta energy: 0.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -739.975034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.975034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.975034 (E_RNA) where: Base-Base interactions energy: -509.925 where: short stacking energy: -215.722 Base-Backbone interact. energy: -1.433 local terms energy: -228.617945 where: bonds (distance) C4'-P energy: -34.074 bonds (distance) P-C4' energy: -42.294 flat angles C4'-P-C4' energy: -48.278 flat angles P-C4'-P energy: -34.794 tors. eta vs tors. theta energy: -69.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -696.036084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.036084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.036084 (E_RNA) where: Base-Base interactions energy: -477.218 where: short stacking energy: -210.044 Base-Backbone interact. energy: -0.101 local terms energy: -218.717553 where: bonds (distance) C4'-P energy: -41.383 bonds (distance) P-C4' energy: -40.676 flat angles C4'-P-C4' energy: -44.029 flat angles P-C4'-P energy: -30.420 tors. eta vs tors. theta energy: -62.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -702.786781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.786781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.786781 (E_RNA) where: Base-Base interactions energy: -478.528 where: short stacking energy: -209.186 Base-Backbone interact. energy: -0.014 local terms energy: -224.245290 where: bonds (distance) C4'-P energy: -38.094 bonds (distance) P-C4' energy: -39.945 flat angles C4'-P-C4' energy: -44.400 flat angles P-C4'-P energy: -32.017 tors. eta vs tors. theta energy: -69.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -664.502818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.502818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.502818 (E_RNA) where: Base-Base interactions energy: -454.450 where: short stacking energy: -194.195 Base-Backbone interact. energy: -0.011 local terms energy: -210.041203 where: bonds (distance) C4'-P energy: -35.769 bonds (distance) P-C4' energy: -39.966 flat angles C4'-P-C4' energy: -47.551 flat angles P-C4'-P energy: -26.973 tors. eta vs tors. theta energy: -59.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -623.732997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.732997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.732997 (E_RNA) where: Base-Base interactions energy: -436.071 where: short stacking energy: -177.198 Base-Backbone interact. energy: -0.089 local terms energy: -187.573331 where: bonds (distance) C4'-P energy: -32.033 bonds (distance) P-C4' energy: -35.098 flat angles C4'-P-C4' energy: -42.360 flat angles P-C4'-P energy: -29.206 tors. eta vs tors. theta energy: -48.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -622.695977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.695977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.695977 (E_RNA) where: Base-Base interactions energy: -426.899 where: short stacking energy: -177.882 Base-Backbone interact. energy: 1.206 local terms energy: -197.002652 where: bonds (distance) C4'-P energy: -40.318 bonds (distance) P-C4' energy: -39.737 flat angles C4'-P-C4' energy: -45.746 flat angles P-C4'-P energy: -26.110 tors. eta vs tors. theta energy: -45.091 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: 8 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -443.893035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.893035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.893035 (E_RNA) where: Base-Base interactions energy: -299.407 where: short stacking energy: -125.873 Base-Backbone interact. energy: 0.492 local terms energy: -144.978368 where: bonds (distance) C4'-P energy: -35.540 bonds (distance) P-C4' energy: -21.055 flat angles C4'-P-C4' energy: -36.298 flat angles P-C4'-P energy: -21.185 tors. eta vs tors. theta energy: -30.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -300.558557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.558557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.558557 (E_RNA) where: Base-Base interactions energy: -159.877 where: short stacking energy: -72.914 Base-Backbone interact. energy: -1.077 local terms energy: -139.604807 where: bonds (distance) C4'-P energy: -39.986 bonds (distance) P-C4' energy: -34.679 flat angles C4'-P-C4' energy: -26.142 flat angles P-C4'-P energy: -23.511 tors. eta vs tors. theta energy: -15.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -190.545629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.545629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.545629 (E_RNA) where: Base-Base interactions energy: -80.887 where: short stacking energy: -60.237 Base-Backbone interact. energy: 0.122 local terms energy: -109.780319 where: bonds (distance) C4'-P energy: -34.912 bonds (distance) P-C4' energy: -40.709 flat angles C4'-P-C4' energy: -18.841 flat angles P-C4'-P energy: -16.342 tors. eta vs tors. theta energy: 1.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -186.595483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.595483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.595483 (E_RNA) where: Base-Base interactions energy: -53.477 where: short stacking energy: -46.531 Base-Backbone interact. energy: -0.766 local terms energy: -132.353126 where: bonds (distance) C4'-P energy: -34.247 bonds (distance) P-C4' energy: -44.460 flat angles C4'-P-C4' energy: -37.405 flat angles P-C4'-P energy: -25.901 tors. eta vs tors. theta energy: 9.660 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: 362 Temperature: 0.900000 Total energy: -743.601914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.601914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.601914 (E_RNA) where: Base-Base interactions energy: -504.724 where: short stacking energy: -209.608 Base-Backbone interact. energy: -1.026 local terms energy: -237.851844 where: bonds (distance) C4'-P energy: -41.052 bonds (distance) P-C4' energy: -44.711 flat angles C4'-P-C4' energy: -45.341 flat angles P-C4'-P energy: -38.035 tors. eta vs tors. theta energy: -68.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -691.055326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.055326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.055326 (E_RNA) where: Base-Base interactions energy: -468.215 where: short stacking energy: -191.877 Base-Backbone interact. energy: -1.280 local terms energy: -221.560925 where: bonds (distance) C4'-P energy: -37.092 bonds (distance) P-C4' energy: -46.015 flat angles C4'-P-C4' energy: -45.515 flat angles P-C4'-P energy: -31.145 tors. eta vs tors. theta energy: -61.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -686.302376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.302376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.302376 (E_RNA) where: Base-Base interactions energy: -469.824 where: short stacking energy: -200.738 Base-Backbone interact. energy: -0.170 local terms energy: -216.308908 where: bonds (distance) C4'-P energy: -35.388 bonds (distance) P-C4' energy: -39.547 flat angles C4'-P-C4' energy: -44.364 flat angles P-C4'-P energy: -34.876 tors. eta vs tors. theta energy: -62.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -625.263595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.263595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.263595 (E_RNA) where: Base-Base interactions energy: -414.827 where: short stacking energy: -189.861 Base-Backbone interact. energy: -0.152 local terms energy: -210.284737 where: bonds (distance) C4'-P energy: -41.927 bonds (distance) P-C4' energy: -39.252 flat angles C4'-P-C4' energy: -46.282 flat angles P-C4'-P energy: -28.125 tors. eta vs tors. theta energy: -54.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -644.813021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.813021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.813021 (E_RNA) where: Base-Base interactions energy: -447.013 where: short stacking energy: -186.248 Base-Backbone interact. energy: -0.056 local terms energy: -197.744092 where: bonds (distance) C4'-P energy: -36.525 bonds (distance) P-C4' energy: -35.456 flat angles C4'-P-C4' energy: -42.868 flat angles P-C4'-P energy: -25.720 tors. eta vs tors. theta energy: -57.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -613.014555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.014555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.014555 (E_RNA) where: Base-Base interactions energy: -431.241 where: short stacking energy: -187.233 Base-Backbone interact. energy: -0.470 local terms energy: -181.304043 where: bonds (distance) C4'-P energy: -29.310 bonds (distance) P-C4' energy: -32.907 flat angles C4'-P-C4' energy: -44.065 flat angles P-C4'-P energy: -22.577 tors. eta vs tors. theta energy: -52.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -481.443255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.443255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.443255 (E_RNA) where: Base-Base interactions energy: -320.751 where: short stacking energy: -140.139 Base-Backbone interact. energy: -0.714 local terms energy: -159.978210 where: bonds (distance) C4'-P energy: -29.982 bonds (distance) P-C4' energy: -31.771 flat angles C4'-P-C4' energy: -45.673 flat angles P-C4'-P energy: -23.231 tors. eta vs tors. theta energy: -29.321 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: 8, replica: 4 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -298.618560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.618560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.618560 (E_RNA) where: Base-Base interactions energy: -157.161 where: short stacking energy: -82.736 Base-Backbone interact. energy: 3.497 local terms energy: -144.954870 where: bonds (distance) C4'-P energy: -28.584 bonds (distance) P-C4' energy: -38.970 flat angles C4'-P-C4' energy: -31.836 flat angles P-C4'-P energy: -25.314 tors. eta vs tors. theta energy: -20.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -195.983285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.983285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.983285 (E_RNA) where: Base-Base interactions energy: -69.696 where: short stacking energy: -62.488 Base-Backbone interact. energy: -0.643 local terms energy: -125.643988 where: bonds (distance) C4'-P energy: -36.653 bonds (distance) P-C4' energy: -39.002 flat angles C4'-P-C4' energy: -24.523 flat angles P-C4'-P energy: -27.747 tors. eta vs tors. theta energy: 2.281 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: 7 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -193.602127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.602127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.602127 (E_RNA) where: Base-Base interactions energy: -66.700 where: short stacking energy: -57.946 Base-Backbone interact. energy: -1.504 local terms energy: -125.398654 where: bonds (distance) C4'-P energy: -32.512 bonds (distance) P-C4' energy: -39.078 flat angles C4'-P-C4' energy: -34.713 flat angles P-C4'-P energy: -23.383 tors. eta vs tors. theta energy: 4.286 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: 363 Temperature: 0.900000 Total energy: -740.438529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.438529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.438529 (E_RNA) where: Base-Base interactions energy: -510.742 where: short stacking energy: -220.603 Base-Backbone interact. energy: -0.357 local terms energy: -229.339279 where: bonds (distance) C4'-P energy: -36.085 bonds (distance) P-C4' energy: -39.604 flat angles C4'-P-C4' energy: -48.823 flat angles P-C4'-P energy: -33.116 tors. eta vs tors. theta energy: -71.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -682.184988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.184988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.184988 (E_RNA) where: Base-Base interactions energy: -473.044 where: short stacking energy: -199.736 Base-Backbone interact. energy: -0.228 local terms energy: -208.913260 where: bonds (distance) C4'-P energy: -32.087 bonds (distance) P-C4' energy: -43.261 flat angles C4'-P-C4' energy: -48.626 flat angles P-C4'-P energy: -30.295 tors. eta vs tors. theta energy: -54.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -694.911984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.911984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.911984 (E_RNA) where: Base-Base interactions energy: -486.027 where: short stacking energy: -199.470 Base-Backbone interact. energy: -0.254 local terms energy: -208.630941 where: bonds (distance) C4'-P energy: -32.674 bonds (distance) P-C4' energy: -40.583 flat angles C4'-P-C4' energy: -40.881 flat angles P-C4'-P energy: -28.384 tors. eta vs tors. theta energy: -66.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -648.112793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.112793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.112793 (E_RNA) where: Base-Base interactions energy: -434.862 where: short stacking energy: -187.161 Base-Backbone interact. energy: -1.121 local terms energy: -212.129645 where: bonds (distance) C4'-P energy: -37.926 bonds (distance) P-C4' energy: -39.875 flat angles C4'-P-C4' energy: -45.750 flat angles P-C4'-P energy: -31.768 tors. eta vs tors. theta energy: -56.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -616.209334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.209334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.209334 (E_RNA) where: Base-Base interactions energy: -428.441 where: short stacking energy: -177.489 Base-Backbone interact. energy: 0.069 local terms energy: -187.837136 where: bonds (distance) C4'-P energy: -34.864 bonds (distance) P-C4' energy: -37.352 flat angles C4'-P-C4' energy: -42.382 flat angles P-C4'-P energy: -27.168 tors. eta vs tors. theta energy: -46.071 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: 6, replica: 3 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -630.418106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.418106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.418106 (E_RNA) where: Base-Base interactions energy: -432.448 where: short stacking energy: -177.121 Base-Backbone interact. energy: 1.091 local terms energy: -199.061032 where: bonds (distance) C4'-P energy: -37.791 bonds (distance) P-C4' energy: -39.507 flat angles C4'-P-C4' energy: -42.016 flat angles P-C4'-P energy: -26.889 tors. eta vs tors. theta energy: -52.857 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: 8 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -466.338705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.338705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.338705 (E_RNA) where: Base-Base interactions energy: -304.808 where: short stacking energy: -118.098 Base-Backbone interact. energy: -1.149 local terms energy: -160.381851 where: bonds (distance) C4'-P energy: -36.789 bonds (distance) P-C4' energy: -35.445 flat angles C4'-P-C4' energy: -40.222 flat angles P-C4'-P energy: -26.809 tors. eta vs tors. theta energy: -21.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -197.027619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.027619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.027619 (E_RNA) where: Base-Base interactions energy: -71.403 where: short stacking energy: -59.083 Base-Backbone interact. energy: 3.667 local terms energy: -129.291949 where: bonds (distance) C4'-P energy: -38.486 bonds (distance) P-C4' energy: -36.843 flat angles C4'-P-C4' energy: -36.319 flat angles P-C4'-P energy: -15.550 tors. eta vs tors. theta energy: -2.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -273.818909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.818909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.818909 (E_RNA) where: Base-Base interactions energy: -123.404 where: short stacking energy: -81.897 Base-Backbone interact. energy: -0.780 local terms energy: -149.635169 where: bonds (distance) C4'-P energy: -34.056 bonds (distance) P-C4' energy: -38.029 flat angles C4'-P-C4' energy: -37.758 flat angles P-C4'-P energy: -23.021 tors. eta vs tors. theta energy: -16.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -167.891718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.891718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.891718 (E_RNA) where: Base-Base interactions energy: -43.862 where: short stacking energy: -43.862 Base-Backbone interact. energy: 0.400 local terms energy: -124.430019 where: bonds (distance) C4'-P energy: -36.087 bonds (distance) P-C4' energy: -35.325 flat angles C4'-P-C4' energy: -39.682 flat angles P-C4'-P energy: -17.257 tors. eta vs tors. theta energy: 3.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -729.959597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.959597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.959597 (E_RNA) where: Base-Base interactions energy: -495.025 where: short stacking energy: -201.655 Base-Backbone interact. energy: -1.465 local terms energy: -233.469617 where: bonds (distance) C4'-P energy: -41.908 bonds (distance) P-C4' energy: -41.854 flat angles C4'-P-C4' energy: -46.263 flat angles P-C4'-P energy: -35.849 tors. eta vs tors. theta energy: -67.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -677.655330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.655330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.655330 (E_RNA) where: Base-Base interactions energy: -473.646 where: short stacking energy: -183.765 Base-Backbone interact. energy: -0.159 local terms energy: -203.850577 where: bonds (distance) C4'-P energy: -41.140 bonds (distance) P-C4' energy: -36.101 flat angles C4'-P-C4' energy: -41.880 flat angles P-C4'-P energy: -32.306 tors. eta vs tors. theta energy: -52.423 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: 3, replica: 1 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -666.591006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.591006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.591006 (E_RNA) where: Base-Base interactions energy: -446.093 where: short stacking energy: -179.932 Base-Backbone interact. energy: -0.230 local terms energy: -220.267657 where: bonds (distance) C4'-P energy: -39.142 bonds (distance) P-C4' energy: -47.986 flat angles C4'-P-C4' energy: -46.816 flat angles P-C4'-P energy: -31.310 tors. eta vs tors. theta energy: -55.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -652.365422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.365422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.365422 (E_RNA) where: Base-Base interactions energy: -440.907 where: short stacking energy: -179.200 Base-Backbone interact. energy: -0.242 local terms energy: -211.216792 where: bonds (distance) C4'-P energy: -39.819 bonds (distance) P-C4' energy: -38.736 flat angles C4'-P-C4' energy: -44.944 flat angles P-C4'-P energy: -26.268 tors. eta vs tors. theta energy: -61.450 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: 3 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -635.339149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.339149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.339149 (E_RNA) where: Base-Base interactions energy: -442.295 where: short stacking energy: -193.421 Base-Backbone interact. energy: -0.065 local terms energy: -192.979431 where: bonds (distance) C4'-P energy: -42.569 bonds (distance) P-C4' energy: -28.373 flat angles C4'-P-C4' energy: -47.533 flat angles P-C4'-P energy: -14.417 tors. eta vs tors. theta energy: -60.088 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: 10 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -619.444224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.444224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.444224 (E_RNA) where: Base-Base interactions energy: -422.350 where: short stacking energy: -179.286 Base-Backbone interact. energy: -0.633 local terms energy: -196.461484 where: bonds (distance) C4'-P energy: -34.375 bonds (distance) P-C4' energy: -35.163 flat angles C4'-P-C4' energy: -46.635 flat angles P-C4'-P energy: -27.423 tors. eta vs tors. theta energy: -52.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -487.899446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.899446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.899446 (E_RNA) where: Base-Base interactions energy: -331.060 where: short stacking energy: -141.594 Base-Backbone interact. energy: 1.003 local terms energy: -157.841901 where: bonds (distance) C4'-P energy: -37.790 bonds (distance) P-C4' energy: -34.947 flat angles C4'-P-C4' energy: -32.699 flat angles P-C4'-P energy: -27.233 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: 8, replica: 2 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -218.870050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.870050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.870050 (E_RNA) where: Base-Base interactions energy: -82.831 where: short stacking energy: -50.650 Base-Backbone interact. energy: -0.440 local terms energy: -135.598791 where: bonds (distance) C4'-P energy: -33.524 bonds (distance) P-C4' energy: -46.833 flat angles C4'-P-C4' energy: -28.848 flat angles P-C4'-P energy: -23.233 tors. eta vs tors. theta energy: -3.162 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: 4 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -243.899779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.899779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.899779 (E_RNA) where: Base-Base interactions energy: -120.523 where: short stacking energy: -73.653 Base-Backbone interact. energy: -0.246 local terms energy: -123.130770 where: bonds (distance) C4'-P energy: -35.933 bonds (distance) P-C4' energy: -39.576 flat angles C4'-P-C4' energy: -31.336 flat angles P-C4'-P energy: -12.852 tors. eta vs tors. theta energy: -3.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -183.058475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.058475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.058475 (E_RNA) where: Base-Base interactions energy: -59.874 where: short stacking energy: -45.468 Base-Backbone interact. energy: -0.242 local terms energy: -122.942539 where: bonds (distance) C4'-P energy: -38.298 bonds (distance) P-C4' energy: -35.056 flat angles C4'-P-C4' energy: -30.283 flat angles P-C4'-P energy: -24.546 tors. eta vs tors. theta energy: 5.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -729.891411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.891411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.891411 (E_RNA) where: Base-Base interactions energy: -498.675 where: short stacking energy: -214.521 Base-Backbone interact. energy: -0.333 local terms energy: -230.883799 where: bonds (distance) C4'-P energy: -37.823 bonds (distance) P-C4' energy: -40.609 flat angles C4'-P-C4' energy: -49.151 flat angles P-C4'-P energy: -35.770 tors. eta vs tors. theta energy: -67.530 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: 1 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -678.523188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.523188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.523188 (E_RNA) where: Base-Base interactions energy: -463.400 where: short stacking energy: -203.973 Base-Backbone interact. energy: 1.031 local terms energy: -216.154753 where: bonds (distance) C4'-P energy: -43.379 bonds (distance) P-C4' energy: -38.792 flat angles C4'-P-C4' energy: -45.350 flat angles P-C4'-P energy: -29.390 tors. eta vs tors. theta energy: -59.244 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: 6 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -669.931985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.931985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.931985 (E_RNA) where: Base-Base interactions energy: -468.496 where: short stacking energy: -187.781 Base-Backbone interact. energy: -0.208 local terms energy: -201.227282 where: bonds (distance) C4'-P energy: -33.217 bonds (distance) P-C4' energy: -37.404 flat angles C4'-P-C4' energy: -47.328 flat angles P-C4'-P energy: -30.391 tors. eta vs tors. theta energy: -52.888 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: 3 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -640.608017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.608017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.608017 (E_RNA) where: Base-Base interactions energy: -441.000 where: short stacking energy: -186.044 Base-Backbone interact. energy: -0.114 local terms energy: -199.493732 where: bonds (distance) C4'-P energy: -36.175 bonds (distance) P-C4' energy: -41.617 flat angles C4'-P-C4' energy: -32.586 flat angles P-C4'-P energy: -29.858 tors. eta vs tors. theta energy: -59.257 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: 9 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -633.257226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.257226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.257226 (E_RNA) where: Base-Base interactions energy: -447.104 where: short stacking energy: -180.191 Base-Backbone interact. energy: -0.214 local terms energy: -185.939428 where: bonds (distance) C4'-P energy: -42.610 bonds (distance) P-C4' energy: -28.667 flat angles C4'-P-C4' energy: -42.621 flat angles P-C4'-P energy: -17.151 tors. eta vs tors. theta energy: -54.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -602.000620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.000620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.000620 (E_RNA) where: Base-Base interactions energy: -417.316 where: short stacking energy: -182.224 Base-Backbone interact. energy: -1.110 local terms energy: -183.575021 where: bonds (distance) C4'-P energy: -27.891 bonds (distance) P-C4' energy: -29.439 flat angles C4'-P-C4' energy: -41.894 flat angles P-C4'-P energy: -27.750 tors. eta vs tors. theta energy: -56.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -479.994477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.994477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.994477 (E_RNA) where: Base-Base interactions energy: -315.145 where: short stacking energy: -125.937 Base-Backbone interact. energy: 0.266 local terms energy: -165.115808 where: bonds (distance) C4'-P energy: -36.028 bonds (distance) P-C4' energy: -35.845 flat angles C4'-P-C4' energy: -42.584 flat angles P-C4'-P energy: -20.786 tors. eta vs tors. theta energy: -29.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -254.597682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.597682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.597682 (E_RNA) where: Base-Base interactions energy: -113.448 where: short stacking energy: -71.381 Base-Backbone interact. energy: 1.833 local terms energy: -142.982782 where: bonds (distance) C4'-P energy: -37.479 bonds (distance) P-C4' energy: -39.322 flat angles C4'-P-C4' energy: -36.851 flat angles P-C4'-P energy: -26.146 tors. eta vs tors. theta energy: -3.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -212.153578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.153578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.153578 (E_RNA) where: Base-Base interactions energy: -84.065 where: short stacking energy: -59.750 Base-Backbone interact. energy: -2.255 local terms energy: -125.833865 where: bonds (distance) C4'-P energy: -34.222 bonds (distance) P-C4' energy: -37.820 flat angles C4'-P-C4' energy: -33.015 flat angles P-C4'-P energy: -23.550 tors. eta vs tors. theta energy: 2.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -183.381149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.381149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.381149 (E_RNA) where: Base-Base interactions energy: -65.705 where: short stacking energy: -55.344 Base-Backbone interact. energy: 0.697 local terms energy: -118.373229 where: bonds (distance) C4'-P energy: -33.413 bonds (distance) P-C4' energy: -34.331 flat angles C4'-P-C4' energy: -35.348 flat angles P-C4'-P energy: -16.333 tors. eta vs tors. theta energy: 1.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -730.459363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.459363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.459363 (E_RNA) where: Base-Base interactions energy: -509.859 where: short stacking energy: -214.636 Base-Backbone interact. energy: -0.874 local terms energy: -219.725995 where: bonds (distance) C4'-P energy: -38.109 bonds (distance) P-C4' energy: -33.458 flat angles C4'-P-C4' energy: -49.191 flat angles P-C4'-P energy: -33.148 tors. eta vs tors. theta energy: -65.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -685.233496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.233496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.233496 (E_RNA) where: Base-Base interactions energy: -451.831 where: short stacking energy: -194.840 Base-Backbone interact. energy: 1.283 local terms energy: -234.685325 where: bonds (distance) C4'-P energy: -42.989 bonds (distance) P-C4' energy: -41.688 flat angles C4'-P-C4' energy: -47.220 flat angles P-C4'-P energy: -34.151 tors. eta vs tors. theta energy: -68.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -672.513568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.513568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.513568 (E_RNA) where: Base-Base interactions energy: -456.588 where: short stacking energy: -197.579 Base-Backbone interact. energy: -0.304 local terms energy: -215.621328 where: bonds (distance) C4'-P energy: -42.888 bonds (distance) P-C4' energy: -41.843 flat angles C4'-P-C4' energy: -48.196 flat angles P-C4'-P energy: -23.332 tors. eta vs tors. theta energy: -59.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -659.669268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.669268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.669268 (E_RNA) where: Base-Base interactions energy: -450.540 where: short stacking energy: -195.094 Base-Backbone interact. energy: -0.288 local terms energy: -208.840705 where: bonds (distance) C4'-P energy: -33.986 bonds (distance) P-C4' energy: -38.466 flat angles C4'-P-C4' energy: -44.223 flat angles P-C4'-P energy: -31.440 tors. eta vs tors. theta energy: -60.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -656.774877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.774877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.774877 (E_RNA) where: Base-Base interactions energy: -441.701 where: short stacking energy: -180.735 Base-Backbone interact. energy: -0.134 local terms energy: -214.939839 where: bonds (distance) C4'-P energy: -42.960 bonds (distance) P-C4' energy: -36.200 flat angles C4'-P-C4' energy: -43.722 flat angles P-C4'-P energy: -31.272 tors. eta vs tors. theta energy: -60.788 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: 10 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -601.894455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.894455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.894455 (E_RNA) where: Base-Base interactions energy: -410.057 where: short stacking energy: -171.111 Base-Backbone interact. energy: 0.742 local terms energy: -192.579376 where: bonds (distance) C4'-P energy: -37.049 bonds (distance) P-C4' energy: -40.131 flat angles C4'-P-C4' energy: -31.332 flat angles P-C4'-P energy: -33.786 tors. eta vs tors. theta energy: -50.281 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: 8 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -489.712372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.712372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.712372 (E_RNA) where: Base-Base interactions energy: -317.422 where: short stacking energy: -134.039 Base-Backbone interact. energy: -1.194 local terms energy: -171.097069 where: bonds (distance) C4'-P energy: -35.663 bonds (distance) P-C4' energy: -38.808 flat angles C4'-P-C4' energy: -37.721 flat angles P-C4'-P energy: -26.559 tors. eta vs tors. theta energy: -32.346 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: 366 Temperature: 1.250000 Total energy: -254.735922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.735922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.735922 (E_RNA) where: Base-Base interactions energy: -110.427 where: short stacking energy: -71.140 Base-Backbone interact. energy: -0.161 local terms energy: -144.148519 where: bonds (distance) C4'-P energy: -41.260 bonds (distance) P-C4' energy: -35.404 flat angles C4'-P-C4' energy: -37.827 flat angles P-C4'-P energy: -23.493 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: 9, replica: 7 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -202.202691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.202691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.202691 (E_RNA) where: Base-Base interactions energy: -83.271 where: short stacking energy: -64.228 Base-Backbone interact. energy: -1.277 local terms energy: -117.654746 where: bonds (distance) C4'-P energy: -28.729 bonds (distance) P-C4' energy: -29.792 flat angles C4'-P-C4' energy: -34.092 flat angles P-C4'-P energy: -22.417 tors. eta vs tors. theta energy: -2.624 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: 10, replica: 2 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -185.794648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.794648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.794648 (E_RNA) where: Base-Base interactions energy: -71.232 where: short stacking energy: -59.202 Base-Backbone interact. energy: -0.434 local terms energy: -114.128976 where: bonds (distance) C4'-P energy: -36.057 bonds (distance) P-C4' energy: -28.371 flat angles C4'-P-C4' energy: -25.040 flat angles P-C4'-P energy: -24.198 tors. eta vs tors. theta energy: -0.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -748.300198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.300198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.300198 (E_RNA) where: Base-Base interactions energy: -508.433 where: short stacking energy: -226.336 Base-Backbone interact. energy: -2.348 local terms energy: -237.518710 where: bonds (distance) C4'-P energy: -29.728 bonds (distance) P-C4' energy: -48.064 flat angles C4'-P-C4' energy: -51.225 flat angles P-C4'-P energy: -37.002 tors. eta vs tors. theta energy: -71.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -686.546614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.546614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.546614 (E_RNA) where: Base-Base interactions energy: -472.415 where: short stacking energy: -206.679 Base-Backbone interact. energy: 0.623 local terms energy: -214.754473 where: bonds (distance) C4'-P energy: -38.093 bonds (distance) P-C4' energy: -45.780 flat angles C4'-P-C4' energy: -48.524 flat angles P-C4'-P energy: -24.436 tors. eta vs tors. theta energy: -57.922 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: 6 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -691.293498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.293498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.293498 (E_RNA) where: Base-Base interactions energy: -470.692 where: short stacking energy: -188.873 Base-Backbone interact. energy: -0.269 local terms energy: -220.331839 where: bonds (distance) C4'-P energy: -43.023 bonds (distance) P-C4' energy: -37.410 flat angles C4'-P-C4' energy: -45.437 flat angles P-C4'-P energy: -31.517 tors. eta vs tors. theta energy: -62.945 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: 4, replica: 9 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -663.032080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.032080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.032080 (E_RNA) where: Base-Base interactions energy: -459.643 where: short stacking energy: -185.358 Base-Backbone interact. energy: -0.206 local terms energy: -203.182628 where: bonds (distance) C4'-P energy: -41.198 bonds (distance) P-C4' energy: -31.923 flat angles C4'-P-C4' energy: -38.545 flat angles P-C4'-P energy: -36.079 tors. eta vs tors. theta energy: -55.438 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: 3 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -662.099050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.099050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.099050 (E_RNA) where: Base-Base interactions energy: -457.092 where: short stacking energy: -194.625 Base-Backbone interact. energy: 5.018 local terms energy: -210.024573 where: bonds (distance) C4'-P energy: -34.500 bonds (distance) P-C4' energy: -34.549 flat angles C4'-P-C4' energy: -45.873 flat angles P-C4'-P energy: -33.459 tors. eta vs tors. theta energy: -61.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -603.110567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.110567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.110567 (E_RNA) where: Base-Base interactions energy: -413.203 where: short stacking energy: -170.987 Base-Backbone interact. energy: 1.307 local terms energy: -191.214659 where: bonds (distance) C4'-P energy: -32.090 bonds (distance) P-C4' energy: -36.236 flat angles C4'-P-C4' energy: -43.586 flat angles P-C4'-P energy: -32.587 tors. eta vs tors. theta energy: -46.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -451.955069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.955069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.955069 (E_RNA) where: Base-Base interactions energy: -294.295 where: short stacking energy: -131.033 Base-Backbone interact. energy: -0.511 local terms energy: -157.149528 where: bonds (distance) C4'-P energy: -34.132 bonds (distance) P-C4' energy: -32.708 flat angles C4'-P-C4' energy: -33.923 flat angles P-C4'-P energy: -13.169 tors. eta vs tors. theta energy: -43.217 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: 4 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -257.650272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.650272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.650272 (E_RNA) where: Base-Base interactions energy: -125.368 where: short stacking energy: -80.430 Base-Backbone interact. energy: 0.214 local terms energy: -132.496507 where: bonds (distance) C4'-P energy: -38.760 bonds (distance) P-C4' energy: -36.662 flat angles C4'-P-C4' energy: -34.538 flat angles P-C4'-P energy: -19.389 tors. eta vs tors. theta energy: -3.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -175.506328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.506328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.506328 (E_RNA) where: Base-Base interactions energy: -68.434 where: short stacking energy: -56.387 Base-Backbone interact. energy: -0.334 local terms energy: -106.739001 where: bonds (distance) C4'-P energy: -32.615 bonds (distance) P-C4' energy: -29.061 flat angles C4'-P-C4' energy: -29.717 flat angles P-C4'-P energy: -17.020 tors. eta vs tors. theta energy: 1.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -184.468337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.468337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.468337 (E_RNA) where: Base-Base interactions energy: -94.045 where: short stacking energy: -56.485 Base-Backbone interact. energy: 0.045 local terms energy: -90.468057 where: bonds (distance) C4'-P energy: -30.081 bonds (distance) P-C4' energy: -36.100 flat angles C4'-P-C4' energy: -17.500 flat angles P-C4'-P energy: -4.717 tors. eta vs tors. theta energy: -2.070 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: 5 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -738.009097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.009097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.009097 (E_RNA) where: Base-Base interactions energy: -513.113 where: short stacking energy: -219.496 Base-Backbone interact. energy: -0.539 local terms energy: -224.357230 where: bonds (distance) C4'-P energy: -34.619 bonds (distance) P-C4' energy: -40.520 flat angles C4'-P-C4' energy: -47.571 flat angles P-C4'-P energy: -37.060 tors. eta vs tors. theta energy: -64.588 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: 1 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -679.687948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.687948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.687948 (E_RNA) where: Base-Base interactions energy: -451.798 where: short stacking energy: -198.767 Base-Backbone interact. energy: -0.331 local terms energy: -227.559598 where: bonds (distance) C4'-P energy: -37.060 bonds (distance) P-C4' energy: -40.515 flat angles C4'-P-C4' energy: -50.450 flat angles P-C4'-P energy: -38.186 tors. eta vs tors. theta energy: -61.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -668.835953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.835953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.835953 (E_RNA) where: Base-Base interactions energy: -462.260 where: short stacking energy: -194.848 Base-Backbone interact. energy: -0.049 local terms energy: -206.526182 where: bonds (distance) C4'-P energy: -41.142 bonds (distance) P-C4' energy: -35.104 flat angles C4'-P-C4' energy: -46.380 flat angles P-C4'-P energy: -27.693 tors. eta vs tors. theta energy: -56.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -660.271839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.271839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.271839 (E_RNA) where: Base-Base interactions energy: -445.365 where: short stacking energy: -182.608 Base-Backbone interact. energy: -0.210 local terms energy: -214.696718 where: bonds (distance) C4'-P energy: -40.324 bonds (distance) P-C4' energy: -43.855 flat angles C4'-P-C4' energy: -42.250 flat angles P-C4'-P energy: -30.551 tors. eta vs tors. theta energy: -57.717 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: 368 Temperature: 1.100000 Total energy: -647.228592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.228592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.228592 (E_RNA) where: Base-Base interactions energy: -446.303 where: short stacking energy: -202.092 Base-Backbone interact. energy: -0.184 local terms energy: -200.741556 where: bonds (distance) C4'-P energy: -36.172 bonds (distance) P-C4' energy: -37.686 flat angles C4'-P-C4' energy: -39.650 flat angles P-C4'-P energy: -25.885 tors. eta vs tors. theta energy: -61.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -617.042348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.042348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.042348 (E_RNA) where: Base-Base interactions energy: -421.231 where: short stacking energy: -185.971 Base-Backbone interact. energy: -0.299 local terms energy: -195.511747 where: bonds (distance) C4'-P energy: -39.431 bonds (distance) P-C4' energy: -36.596 flat angles C4'-P-C4' energy: -44.269 flat angles P-C4'-P energy: -24.320 tors. eta vs tors. theta energy: -50.895 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: 8 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -474.329591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.329591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.329591 (E_RNA) where: Base-Base interactions energy: -307.975 where: short stacking energy: -149.174 Base-Backbone interact. energy: -1.572 local terms energy: -164.782083 where: bonds (distance) C4'-P energy: -30.337 bonds (distance) P-C4' energy: -35.063 flat angles C4'-P-C4' energy: -35.652 flat angles P-C4'-P energy: -16.459 tors. eta vs tors. theta energy: -47.271 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: 4 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -302.145832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.145832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.145832 (E_RNA) where: Base-Base interactions energy: -178.947 where: short stacking energy: -89.871 Base-Backbone interact. energy: 4.123 local terms energy: -127.322001 where: bonds (distance) C4'-P energy: -33.032 bonds (distance) P-C4' energy: -31.614 flat angles C4'-P-C4' energy: -37.737 flat angles P-C4'-P energy: -17.306 tors. eta vs tors. theta energy: -7.633 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: 9, replica: 7 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -189.175234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.175234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.175234 (E_RNA) where: Base-Base interactions energy: -65.851 where: short stacking energy: -49.159 Base-Backbone interact. energy: 0.252 local terms energy: -123.575688 where: bonds (distance) C4'-P energy: -30.229 bonds (distance) P-C4' energy: -41.380 flat angles C4'-P-C4' energy: -30.133 flat angles P-C4'-P energy: -19.101 tors. eta vs tors. theta energy: -2.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -184.220277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.220277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.220277 (E_RNA) where: Base-Base interactions energy: -55.900 where: short stacking energy: -53.930 Base-Backbone interact. energy: -0.636 local terms energy: -127.684086 where: bonds (distance) C4'-P energy: -37.462 bonds (distance) P-C4' energy: -37.746 flat angles C4'-P-C4' energy: -34.729 flat angles P-C4'-P energy: -21.683 tors. eta vs tors. theta energy: 3.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -724.266156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.266156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.266156 (E_RNA) where: Base-Base interactions energy: -498.666 where: short stacking energy: -219.173 Base-Backbone interact. energy: -0.315 local terms energy: -225.284879 where: bonds (distance) C4'-P energy: -42.339 bonds (distance) P-C4' energy: -40.694 flat angles C4'-P-C4' energy: -45.064 flat angles P-C4'-P energy: -29.829 tors. eta vs tors. theta energy: -67.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -678.231457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.231457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.231457 (E_RNA) where: Base-Base interactions energy: -466.650 where: short stacking energy: -193.658 Base-Backbone interact. energy: -0.313 local terms energy: -211.268277 where: bonds (distance) C4'-P energy: -41.578 bonds (distance) P-C4' energy: -44.170 flat angles C4'-P-C4' energy: -39.271 flat angles P-C4'-P energy: -31.741 tors. eta vs tors. theta energy: -54.507 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: 1 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -682.762550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.762550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.762550 (E_RNA) where: Base-Base interactions energy: -461.412 where: short stacking energy: -199.098 Base-Backbone interact. energy: -1.837 local terms energy: -219.513159 where: bonds (distance) C4'-P energy: -34.315 bonds (distance) P-C4' energy: -46.176 flat angles C4'-P-C4' energy: -46.022 flat angles P-C4'-P energy: -32.652 tors. eta vs tors. theta energy: -60.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -665.674807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.674807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.674807 (E_RNA) where: Base-Base interactions energy: -462.262 where: short stacking energy: -201.635 Base-Backbone interact. energy: 0.798 local terms energy: -204.210754 where: bonds (distance) C4'-P energy: -37.419 bonds (distance) P-C4' energy: -36.140 flat angles C4'-P-C4' energy: -42.662 flat angles P-C4'-P energy: -26.629 tors. eta vs tors. theta energy: -61.361 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: 3 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -649.225069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.225069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.225069 (E_RNA) where: Base-Base interactions energy: -450.038 where: short stacking energy: -195.349 Base-Backbone interact. energy: 0.473 local terms energy: -199.659745 where: bonds (distance) C4'-P energy: -30.617 bonds (distance) P-C4' energy: -39.547 flat angles C4'-P-C4' energy: -40.313 flat angles P-C4'-P energy: -30.125 tors. eta vs tors. theta energy: -59.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -594.317125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.317125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.317125 (E_RNA) where: Base-Base interactions energy: -418.057 where: short stacking energy: -186.265 Base-Backbone interact. energy: -0.081 local terms energy: -176.179056 where: bonds (distance) C4'-P energy: -26.140 bonds (distance) P-C4' energy: -29.180 flat angles C4'-P-C4' energy: -41.298 flat angles P-C4'-P energy: -28.236 tors. eta vs tors. theta energy: -51.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -461.962165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.962165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.962165 (E_RNA) where: Base-Base interactions energy: -283.996 where: short stacking energy: -119.991 Base-Backbone interact. energy: -0.361 local terms energy: -177.605019 where: bonds (distance) C4'-P energy: -37.039 bonds (distance) P-C4' energy: -32.835 flat angles C4'-P-C4' energy: -39.205 flat angles P-C4'-P energy: -30.810 tors. eta vs tors. theta energy: -37.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -358.770704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.770704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.770704 (E_RNA) where: Base-Base interactions energy: -226.729 where: short stacking energy: -108.704 Base-Backbone interact. energy: -1.175 local terms energy: -130.866959 where: bonds (distance) C4'-P energy: -22.736 bonds (distance) P-C4' energy: -31.395 flat angles C4'-P-C4' energy: -36.224 flat angles P-C4'-P energy: -24.269 tors. eta vs tors. theta energy: -16.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -198.785272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.785272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.785272 (E_RNA) where: Base-Base interactions energy: -58.624 where: short stacking energy: -45.557 Base-Backbone interact. energy: -0.480 local terms energy: -139.681607 where: bonds (distance) C4'-P energy: -35.295 bonds (distance) P-C4' energy: -40.824 flat angles C4'-P-C4' energy: -41.399 flat angles P-C4'-P energy: -19.881 tors. eta vs tors. theta energy: -2.283 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: 2 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -173.381435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.381435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.381435 (E_RNA) where: Base-Base interactions energy: -72.250 where: short stacking energy: -46.668 Base-Backbone interact. energy: 3.032 local terms energy: -104.163170 where: bonds (distance) C4'-P energy: -34.466 bonds (distance) P-C4' energy: -32.537 flat angles C4'-P-C4' energy: -29.126 flat angles P-C4'-P energy: -16.662 tors. eta vs tors. theta energy: 8.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -724.627902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.627902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.627902 (E_RNA) where: Base-Base interactions energy: -494.018 where: short stacking energy: -207.597 Base-Backbone interact. energy: -0.612 local terms energy: -229.998210 where: bonds (distance) C4'-P energy: -43.241 bonds (distance) P-C4' energy: -47.679 flat angles C4'-P-C4' energy: -50.453 flat angles P-C4'-P energy: -27.879 tors. eta vs tors. theta energy: -60.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -687.802010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.802010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.802010 (E_RNA) where: Base-Base interactions energy: -461.655 where: short stacking energy: -187.845 Base-Backbone interact. energy: -0.166 local terms energy: -225.981628 where: bonds (distance) C4'-P energy: -41.543 bonds (distance) P-C4' energy: -40.276 flat angles C4'-P-C4' energy: -47.176 flat angles P-C4'-P energy: -36.611 tors. eta vs tors. theta energy: -60.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -671.974556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.974556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.974556 (E_RNA) where: Base-Base interactions energy: -463.698 where: short stacking energy: -205.061 Base-Backbone interact. energy: 2.325 local terms energy: -210.601238 where: bonds (distance) C4'-P energy: -34.993 bonds (distance) P-C4' energy: -42.266 flat angles C4'-P-C4' energy: -46.587 flat angles P-C4'-P energy: -27.056 tors. eta vs tors. theta energy: -59.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -631.830805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.830805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.830805 (E_RNA) where: Base-Base interactions energy: -428.371 where: short stacking energy: -193.393 Base-Backbone interact. energy: 0.731 local terms energy: -204.191090 where: bonds (distance) C4'-P energy: -40.730 bonds (distance) P-C4' energy: -41.162 flat angles C4'-P-C4' energy: -47.056 flat angles P-C4'-P energy: -23.483 tors. eta vs tors. theta energy: -51.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -652.028035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.028035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.028035 (E_RNA) where: Base-Base interactions energy: -451.348 where: short stacking energy: -193.576 Base-Backbone interact. energy: -0.123 local terms energy: -200.557130 where: bonds (distance) C4'-P energy: -28.410 bonds (distance) P-C4' energy: -42.740 flat angles C4'-P-C4' energy: -44.717 flat angles P-C4'-P energy: -26.599 tors. eta vs tors. theta energy: -58.091 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: 10 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -564.644380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.644380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.644380 (E_RNA) where: Base-Base interactions energy: -376.615 where: short stacking energy: -151.695 Base-Backbone interact. energy: -2.486 local terms energy: -185.543865 where: bonds (distance) C4'-P energy: -38.402 bonds (distance) P-C4' energy: -39.691 flat angles C4'-P-C4' energy: -38.986 flat angles P-C4'-P energy: -28.142 tors. eta vs tors. theta energy: -40.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -463.152611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.152611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.152611 (E_RNA) where: Base-Base interactions energy: -293.855 where: short stacking energy: -125.559 Base-Backbone interact. energy: 0.276 local terms energy: -169.573468 where: bonds (distance) C4'-P energy: -34.542 bonds (distance) P-C4' energy: -40.497 flat angles C4'-P-C4' energy: -39.471 flat angles P-C4'-P energy: -28.479 tors. eta vs tors. theta energy: -26.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -345.786388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.786388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.786388 (E_RNA) where: Base-Base interactions energy: -202.798 where: short stacking energy: -96.288 Base-Backbone interact. energy: -0.607 local terms energy: -142.380788 where: bonds (distance) C4'-P energy: -38.830 bonds (distance) P-C4' energy: -38.026 flat angles C4'-P-C4' energy: -34.534 flat angles P-C4'-P energy: -17.712 tors. eta vs tors. theta energy: -13.278 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: 7 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -230.898392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.898392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.898392 (E_RNA) where: Base-Base interactions energy: -96.961 where: short stacking energy: -68.413 Base-Backbone interact. energy: -1.420 local terms energy: -132.517833 where: bonds (distance) C4'-P energy: -37.762 bonds (distance) P-C4' energy: -35.191 flat angles C4'-P-C4' energy: -27.108 flat angles P-C4'-P energy: -33.360 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: 2 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -186.190860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.190860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.190860 (E_RNA) where: Base-Base interactions energy: -75.541 where: short stacking energy: -42.173 Base-Backbone interact. energy: -0.926 local terms energy: -109.723944 where: bonds (distance) C4'-P energy: -39.288 bonds (distance) P-C4' energy: -31.682 flat angles C4'-P-C4' energy: -31.797 flat angles P-C4'-P energy: -10.916 tors. eta vs tors. theta energy: 3.959 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: 1, replica: 5 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -735.445742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.445742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.445742 (E_RNA) where: Base-Base interactions energy: -506.347 where: short stacking energy: -218.770 Base-Backbone interact. energy: -1.472 local terms energy: -227.626198 where: bonds (distance) C4'-P energy: -33.592 bonds (distance) P-C4' energy: -43.432 flat angles C4'-P-C4' energy: -47.883 flat angles P-C4'-P energy: -32.320 tors. eta vs tors. theta energy: -70.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -697.420137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.420137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.420137 (E_RNA) where: Base-Base interactions energy: -478.938 where: short stacking energy: -202.661 Base-Backbone interact. energy: -0.276 local terms energy: -218.206312 where: bonds (distance) C4'-P energy: -32.908 bonds (distance) P-C4' energy: -42.017 flat angles C4'-P-C4' energy: -48.863 flat angles P-C4'-P energy: -33.094 tors. eta vs tors. theta energy: -61.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -667.444232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.444232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.444232 (E_RNA) where: Base-Base interactions energy: -454.138 where: short stacking energy: -205.136 Base-Backbone interact. energy: -1.073 local terms energy: -212.233463 where: bonds (distance) C4'-P energy: -37.568 bonds (distance) P-C4' energy: -38.001 flat angles C4'-P-C4' energy: -45.332 flat angles P-C4'-P energy: -30.378 tors. eta vs tors. theta energy: -60.954 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: 3 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -658.768348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.768348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.768348 (E_RNA) where: Base-Base interactions energy: -460.673 where: short stacking energy: -199.719 Base-Backbone interact. energy: -1.074 local terms energy: -197.021601 where: bonds (distance) C4'-P energy: -32.323 bonds (distance) P-C4' energy: -40.422 flat angles C4'-P-C4' energy: -42.631 flat angles P-C4'-P energy: -29.635 tors. eta vs tors. theta energy: -52.011 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: 6 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -619.382182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.382182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.382182 (E_RNA) where: Base-Base interactions energy: -418.719 where: short stacking energy: -183.603 Base-Backbone interact. energy: 0.955 local terms energy: -201.618317 where: bonds (distance) C4'-P energy: -37.395 bonds (distance) P-C4' energy: -37.058 flat angles C4'-P-C4' energy: -42.493 flat angles P-C4'-P energy: -26.982 tors. eta vs tors. theta energy: -57.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -586.397210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.397210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.397210 (E_RNA) where: Base-Base interactions energy: -398.252 where: short stacking energy: -168.099 Base-Backbone interact. energy: -0.402 local terms energy: -187.742948 where: bonds (distance) C4'-P energy: -39.424 bonds (distance) P-C4' energy: -38.188 flat angles C4'-P-C4' energy: -37.781 flat angles P-C4'-P energy: -30.430 tors. eta vs tors. theta energy: -41.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -446.281213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.281213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.281213 (E_RNA) where: Base-Base interactions energy: -285.325 where: short stacking energy: -124.629 Base-Backbone interact. energy: 3.000 local terms energy: -163.956472 where: bonds (distance) C4'-P energy: -32.221 bonds (distance) P-C4' energy: -40.395 flat angles C4'-P-C4' energy: -31.325 flat angles P-C4'-P energy: -27.103 tors. eta vs tors. theta energy: -32.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -336.887372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.887372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.887372 (E_RNA) where: Base-Base interactions energy: -196.325 where: short stacking energy: -89.181 Base-Backbone interact. energy: 0.072 local terms energy: -140.634489 where: bonds (distance) C4'-P energy: -40.530 bonds (distance) P-C4' energy: -28.926 flat angles C4'-P-C4' energy: -37.009 flat angles P-C4'-P energy: -17.466 tors. eta vs tors. theta energy: -16.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -217.512109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.512109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.512109 (E_RNA) where: Base-Base interactions energy: -100.728 where: short stacking energy: -55.708 Base-Backbone interact. energy: -0.465 local terms energy: -116.318722 where: bonds (distance) C4'-P energy: -29.099 bonds (distance) P-C4' energy: -46.926 flat angles C4'-P-C4' energy: -38.734 flat angles P-C4'-P energy: -1.404 tors. eta vs tors. theta energy: -0.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -182.035341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.035341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.035341 (E_RNA) where: Base-Base interactions energy: -64.400 where: short stacking energy: -52.698 Base-Backbone interact. energy: -0.591 local terms energy: -117.044309 where: bonds (distance) C4'-P energy: -38.116 bonds (distance) P-C4' energy: -37.559 flat angles C4'-P-C4' energy: -32.799 flat angles P-C4'-P energy: -10.069 tors. eta vs tors. theta energy: 1.499 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: 1, replica: 5 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -722.764290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.764290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.764290 (E_RNA) where: Base-Base interactions energy: -484.905 where: short stacking energy: -214.869 Base-Backbone interact. energy: -0.330 local terms energy: -237.528927 where: bonds (distance) C4'-P energy: -45.354 bonds (distance) P-C4' energy: -42.680 flat angles C4'-P-C4' energy: -48.256 flat angles P-C4'-P energy: -32.163 tors. eta vs tors. theta energy: -69.077 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: 9 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -693.682154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.682154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.682154 (E_RNA) where: Base-Base interactions energy: -468.429 where: short stacking energy: -211.140 Base-Backbone interact. energy: -1.517 local terms energy: -223.737036 where: bonds (distance) C4'-P energy: -36.975 bonds (distance) P-C4' energy: -42.314 flat angles C4'-P-C4' energy: -49.669 flat angles P-C4'-P energy: -32.359 tors. eta vs tors. theta energy: -62.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -688.157945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.157945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.157945 (E_RNA) where: Base-Base interactions energy: -463.538 where: short stacking energy: -198.701 Base-Backbone interact. energy: 0.304 local terms energy: -224.924327 where: bonds (distance) C4'-P energy: -42.675 bonds (distance) P-C4' energy: -39.776 flat angles C4'-P-C4' energy: -43.307 flat angles P-C4'-P energy: -38.199 tors. eta vs tors. theta energy: -60.967 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: 1 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -649.264058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.264058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.264058 (E_RNA) where: Base-Base interactions energy: -436.307 where: short stacking energy: -203.007 Base-Backbone interact. energy: -0.224 local terms energy: -212.732666 where: bonds (distance) C4'-P energy: -44.383 bonds (distance) P-C4' energy: -37.545 flat angles C4'-P-C4' energy: -46.517 flat angles P-C4'-P energy: -25.811 tors. eta vs tors. theta energy: -58.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -617.898559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.898559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.898559 (E_RNA) where: Base-Base interactions energy: -428.868 where: short stacking energy: -173.526 Base-Backbone interact. energy: -0.568 local terms energy: -188.462547 where: bonds (distance) C4'-P energy: -36.018 bonds (distance) P-C4' energy: -32.254 flat angles C4'-P-C4' energy: -40.276 flat angles P-C4'-P energy: -30.124 tors. eta vs tors. theta energy: -49.790 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: 10 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -600.801192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.801192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.801192 (E_RNA) where: Base-Base interactions energy: -417.472 where: short stacking energy: -171.360 Base-Backbone interact. energy: -0.945 local terms energy: -182.384714 where: bonds (distance) C4'-P energy: -39.485 bonds (distance) P-C4' energy: -37.888 flat angles C4'-P-C4' energy: -37.607 flat angles P-C4'-P energy: -24.652 tors. eta vs tors. theta energy: -42.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -444.185612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.185612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.185612 (E_RNA) where: Base-Base interactions energy: -290.608 where: short stacking energy: -130.060 Base-Backbone interact. energy: -0.416 local terms energy: -153.161833 where: bonds (distance) C4'-P energy: -38.304 bonds (distance) P-C4' energy: -32.417 flat angles C4'-P-C4' energy: -33.825 flat angles P-C4'-P energy: -17.609 tors. eta vs tors. theta energy: -31.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -348.185535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.185535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.185535 (E_RNA) where: Base-Base interactions energy: -206.295 where: short stacking energy: -93.414 Base-Backbone interact. energy: -0.412 local terms energy: -141.478275 where: bonds (distance) C4'-P energy: -35.003 bonds (distance) P-C4' energy: -39.165 flat angles C4'-P-C4' energy: -36.673 flat angles P-C4'-P energy: -16.921 tors. eta vs tors. theta energy: -13.717 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: 2 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -212.482132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.482132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.482132 (E_RNA) where: Base-Base interactions energy: -86.800 where: short stacking energy: -55.450 Base-Backbone interact. energy: 0.437 local terms energy: -126.119025 where: bonds (distance) C4'-P energy: -35.050 bonds (distance) P-C4' energy: -40.130 flat angles C4'-P-C4' energy: -31.854 flat angles P-C4'-P energy: -10.969 tors. eta vs tors. theta energy: -8.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -191.109949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.109949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.109949 (E_RNA) where: Base-Base interactions energy: -68.885 where: short stacking energy: -55.485 Base-Backbone interact. energy: -0.610 local terms energy: -121.615133 where: bonds (distance) C4'-P energy: -20.045 bonds (distance) P-C4' energy: -38.050 flat angles C4'-P-C4' energy: -36.430 flat angles P-C4'-P energy: -18.450 tors. eta vs tors. theta energy: -8.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -728.384723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.384723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.384723 (E_RNA) where: Base-Base interactions energy: -495.448 where: short stacking energy: -220.349 Base-Backbone interact. energy: -0.788 local terms energy: -232.148767 where: bonds (distance) C4'-P energy: -37.892 bonds (distance) P-C4' energy: -49.066 flat angles C4'-P-C4' energy: -45.737 flat angles P-C4'-P energy: -32.535 tors. eta vs tors. theta energy: -66.920 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: 9 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -693.120454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.120454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.120454 (E_RNA) where: Base-Base interactions energy: -471.526 where: short stacking energy: -190.122 Base-Backbone interact. energy: -0.049 local terms energy: -221.545800 where: bonds (distance) C4'-P energy: -42.544 bonds (distance) P-C4' energy: -43.774 flat angles C4'-P-C4' energy: -43.544 flat angles P-C4'-P energy: -32.476 tors. eta vs tors. theta energy: -59.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -676.230975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.230975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.230975 (E_RNA) where: Base-Base interactions energy: -456.564 where: short stacking energy: -191.751 Base-Backbone interact. energy: -1.009 local terms energy: -218.658134 where: bonds (distance) C4'-P energy: -42.010 bonds (distance) P-C4' energy: -42.405 flat angles C4'-P-C4' energy: -45.677 flat angles P-C4'-P energy: -31.697 tors. eta vs tors. theta energy: -56.870 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: 1 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -659.457368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.457368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.457368 (E_RNA) where: Base-Base interactions energy: -452.170 where: short stacking energy: -202.442 Base-Backbone interact. energy: -0.039 local terms energy: -207.248695 where: bonds (distance) C4'-P energy: -33.123 bonds (distance) P-C4' energy: -41.104 flat angles C4'-P-C4' energy: -42.044 flat angles P-C4'-P energy: -29.220 tors. eta vs tors. theta energy: -61.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -619.896423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.896423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.896423 (E_RNA) where: Base-Base interactions energy: -428.593 where: short stacking energy: -160.678 Base-Backbone interact. energy: -1.214 local terms energy: -190.089191 where: bonds (distance) C4'-P energy: -33.169 bonds (distance) P-C4' energy: -43.960 flat angles C4'-P-C4' energy: -39.077 flat angles P-C4'-P energy: -21.020 tors. eta vs tors. theta energy: -52.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -588.235062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.235062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.235062 (E_RNA) where: Base-Base interactions energy: -415.104 where: short stacking energy: -169.408 Base-Backbone interact. energy: 0.592 local terms energy: -173.723162 where: bonds (distance) C4'-P energy: -30.876 bonds (distance) P-C4' energy: -34.477 flat angles C4'-P-C4' energy: -36.107 flat angles P-C4'-P energy: -26.168 tors. eta vs tors. theta energy: -46.096 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: 7, replica: 8 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -468.155928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.155928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.155928 (E_RNA) where: Base-Base interactions energy: -312.777 where: short stacking energy: -143.749 Base-Backbone interact. energy: 1.747 local terms energy: -157.126199 where: bonds (distance) C4'-P energy: -42.245 bonds (distance) P-C4' energy: -14.092 flat angles C4'-P-C4' energy: -39.215 flat angles P-C4'-P energy: -20.590 tors. eta vs tors. theta energy: -40.984 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: 4 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -354.920571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.920571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.920571 (E_RNA) where: Base-Base interactions energy: -195.599 where: short stacking energy: -91.421 Base-Backbone interact. energy: -0.581 local terms energy: -158.741093 where: bonds (distance) C4'-P energy: -38.736 bonds (distance) P-C4' energy: -38.103 flat angles C4'-P-C4' energy: -38.036 flat angles P-C4'-P energy: -30.748 tors. eta vs tors. theta energy: -13.118 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: 2 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -191.179177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.179177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.179177 (E_RNA) where: Base-Base interactions energy: -90.221 where: short stacking energy: -68.225 Base-Backbone interact. energy: 0.390 local terms energy: -101.348090 where: bonds (distance) C4'-P energy: -30.732 bonds (distance) P-C4' energy: -28.538 flat angles C4'-P-C4' energy: -25.553 flat angles P-C4'-P energy: -16.981 tors. eta vs tors. theta energy: 0.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -179.165898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.165898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.165898 (E_RNA) where: Base-Base interactions energy: -53.203 where: short stacking energy: -52.700 Base-Backbone interact. energy: -0.381 local terms energy: -125.581984 where: bonds (distance) C4'-P energy: -34.108 bonds (distance) P-C4' energy: -36.471 flat angles C4'-P-C4' energy: -37.687 flat angles P-C4'-P energy: -19.705 tors. eta vs tors. theta energy: 2.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -748.098692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.098692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.098692 (E_RNA) where: Base-Base interactions energy: -521.010 where: short stacking energy: -225.416 Base-Backbone interact. energy: -1.557 local terms energy: -225.532018 where: bonds (distance) C4'-P energy: -38.414 bonds (distance) P-C4' energy: -37.179 flat angles C4'-P-C4' energy: -50.099 flat angles P-C4'-P energy: -31.457 tors. eta vs tors. theta energy: -68.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -689.631336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.631336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.631336 (E_RNA) where: Base-Base interactions energy: -478.590 where: short stacking energy: -201.598 Base-Backbone interact. energy: 1.315 local terms energy: -212.356798 where: bonds (distance) C4'-P energy: -43.298 bonds (distance) P-C4' energy: -37.056 flat angles C4'-P-C4' energy: -43.997 flat angles P-C4'-P energy: -27.368 tors. eta vs tors. theta energy: -60.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -669.664968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.664968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.664968 (E_RNA) where: Base-Base interactions energy: -463.421 where: short stacking energy: -210.383 Base-Backbone interact. energy: -0.212 local terms energy: -206.031892 where: bonds (distance) C4'-P energy: -35.611 bonds (distance) P-C4' energy: -36.024 flat angles C4'-P-C4' energy: -43.583 flat angles P-C4'-P energy: -31.534 tors. eta vs tors. theta energy: -59.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -655.918660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.918660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.918660 (E_RNA) where: Base-Base interactions energy: -449.957 where: short stacking energy: -196.871 Base-Backbone interact. energy: 0.753 local terms energy: -206.713942 where: bonds (distance) C4'-P energy: -31.924 bonds (distance) P-C4' energy: -36.941 flat angles C4'-P-C4' energy: -41.866 flat angles P-C4'-P energy: -31.306 tors. eta vs tors. theta energy: -64.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -643.223506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.223506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.223506 (E_RNA) where: Base-Base interactions energy: -438.244 where: short stacking energy: -178.121 Base-Backbone interact. energy: -0.320 local terms energy: -204.659253 where: bonds (distance) C4'-P energy: -43.519 bonds (distance) P-C4' energy: -32.700 flat angles C4'-P-C4' energy: -43.731 flat angles P-C4'-P energy: -30.663 tors. eta vs tors. theta energy: -54.047 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: 374 Temperature: 1.150000 Total energy: -583.162367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.162367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.162367 (E_RNA) where: Base-Base interactions energy: -400.181 where: short stacking energy: -186.053 Base-Backbone interact. energy: -1.119 local terms energy: -181.862267 where: bonds (distance) C4'-P energy: -31.805 bonds (distance) P-C4' energy: -33.865 flat angles C4'-P-C4' energy: -44.461 flat angles P-C4'-P energy: -17.801 tors. eta vs tors. theta energy: -53.930 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: 8 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -440.781978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.781978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.781978 (E_RNA) where: Base-Base interactions energy: -278.249 where: short stacking energy: -128.000 Base-Backbone interact. energy: -0.521 local terms energy: -162.011623 where: bonds (distance) C4'-P energy: -33.138 bonds (distance) P-C4' energy: -36.346 flat angles C4'-P-C4' energy: -37.543 flat angles P-C4'-P energy: -20.319 tors. eta vs tors. theta energy: -34.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -353.743120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.743120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.743120 (E_RNA) where: Base-Base interactions energy: -199.942 where: short stacking energy: -95.211 Base-Backbone interact. energy: -0.718 local terms energy: -153.083148 where: bonds (distance) C4'-P energy: -34.822 bonds (distance) P-C4' energy: -39.992 flat angles C4'-P-C4' energy: -39.624 flat angles P-C4'-P energy: -21.323 tors. eta vs tors. theta energy: -17.321 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: 7 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -181.416637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.416637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.416637 (E_RNA) where: Base-Base interactions energy: -76.895 where: short stacking energy: -64.049 Base-Backbone interact. energy: 0.008 local terms energy: -104.529954 where: bonds (distance) C4'-P energy: -27.100 bonds (distance) P-C4' energy: -32.466 flat angles C4'-P-C4' energy: -25.133 flat angles P-C4'-P energy: -20.597 tors. eta vs tors. theta energy: 0.768 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: 10, replica: 2 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -193.120719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.120719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.120719 (E_RNA) where: Base-Base interactions energy: -69.549 where: short stacking energy: -65.087 Base-Backbone interact. energy: 0.276 local terms energy: -123.848425 where: bonds (distance) C4'-P energy: -37.118 bonds (distance) P-C4' energy: -39.294 flat angles C4'-P-C4' energy: -33.408 flat angles P-C4'-P energy: -9.861 tors. eta vs tors. theta energy: -4.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -720.519748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.519748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.519748 (E_RNA) where: Base-Base interactions energy: -501.175 where: short stacking energy: -217.471 Base-Backbone interact. energy: -1.900 local terms energy: -217.444767 where: bonds (distance) C4'-P energy: -38.350 bonds (distance) P-C4' energy: -41.603 flat angles C4'-P-C4' energy: -42.896 flat angles P-C4'-P energy: -33.826 tors. eta vs tors. theta energy: -60.770 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: 3 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -673.395538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.395538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.395538 (E_RNA) where: Base-Base interactions energy: -451.642 where: short stacking energy: -200.968 Base-Backbone interact. energy: -0.422 local terms energy: -221.331432 where: bonds (distance) C4'-P energy: -42.667 bonds (distance) P-C4' energy: -38.699 flat angles C4'-P-C4' energy: -46.185 flat angles P-C4'-P energy: -29.567 tors. eta vs tors. theta energy: -64.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -682.291550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.291550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.291550 (E_RNA) where: Base-Base interactions energy: -454.498 where: short stacking energy: -201.158 Base-Backbone interact. energy: -0.173 local terms energy: -227.620345 where: bonds (distance) C4'-P energy: -37.810 bonds (distance) P-C4' energy: -44.843 flat angles C4'-P-C4' energy: -51.555 flat angles P-C4'-P energy: -30.482 tors. eta vs tors. theta energy: -62.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -668.004513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.004513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.004513 (E_RNA) where: Base-Base interactions energy: -461.142 where: short stacking energy: -205.615 Base-Backbone interact. energy: 1.930 local terms energy: -208.791990 where: bonds (distance) C4'-P energy: -39.726 bonds (distance) P-C4' energy: -37.354 flat angles C4'-P-C4' energy: -45.464 flat angles P-C4'-P energy: -26.829 tors. eta vs tors. theta energy: -59.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -635.981118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.981118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.981118 (E_RNA) where: Base-Base interactions energy: -436.174 where: short stacking energy: -186.444 Base-Backbone interact. energy: -0.175 local terms energy: -199.631905 where: bonds (distance) C4'-P energy: -32.802 bonds (distance) P-C4' energy: -35.315 flat angles C4'-P-C4' energy: -39.430 flat angles P-C4'-P energy: -34.926 tors. eta vs tors. theta energy: -57.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -603.428816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.428816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.428816 (E_RNA) where: Base-Base interactions energy: -415.737 where: short stacking energy: -179.993 Base-Backbone interact. energy: -0.552 local terms energy: -187.140040 where: bonds (distance) C4'-P energy: -34.787 bonds (distance) P-C4' energy: -35.972 flat angles C4'-P-C4' energy: -35.603 flat angles P-C4'-P energy: -29.793 tors. eta vs tors. theta energy: -50.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -456.783938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.783938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.783938 (E_RNA) where: Base-Base interactions energy: -287.998 where: short stacking energy: -143.168 Base-Backbone interact. energy: -0.198 local terms energy: -168.587543 where: bonds (distance) C4'-P energy: -29.911 bonds (distance) P-C4' energy: -37.645 flat angles C4'-P-C4' energy: -34.255 flat angles P-C4'-P energy: -29.978 tors. eta vs tors. theta energy: -36.798 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: 4 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -278.496324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.496324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.496324 (E_RNA) where: Base-Base interactions energy: -134.448 where: short stacking energy: -79.420 Base-Backbone interact. energy: -2.423 local terms energy: -141.624817 where: bonds (distance) C4'-P energy: -29.672 bonds (distance) P-C4' energy: -43.771 flat angles C4'-P-C4' energy: -34.657 flat angles P-C4'-P energy: -21.612 tors. eta vs tors. theta energy: -11.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -186.050689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.050689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.050689 (E_RNA) where: Base-Base interactions energy: -65.875 where: short stacking energy: -55.545 Base-Backbone interact. energy: 0.023 local terms energy: -120.199072 where: bonds (distance) C4'-P energy: -40.536 bonds (distance) P-C4' energy: -36.534 flat angles C4'-P-C4' energy: -28.409 flat angles P-C4'-P energy: -15.616 tors. eta vs tors. theta energy: 0.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -178.473556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.473556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.473556 (E_RNA) where: Base-Base interactions energy: -64.020 where: short stacking energy: -45.996 Base-Backbone interact. energy: -0.465 local terms energy: -113.989294 where: bonds (distance) C4'-P energy: -39.025 bonds (distance) P-C4' energy: -36.703 flat angles C4'-P-C4' energy: -20.480 flat angles P-C4'-P energy: -22.426 tors. eta vs tors. theta energy: 4.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -740.428069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.428069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.428069 (E_RNA) where: Base-Base interactions energy: -511.667 where: short stacking energy: -223.634 Base-Backbone interact. energy: -1.986 local terms energy: -226.775244 where: bonds (distance) C4'-P energy: -35.084 bonds (distance) P-C4' energy: -39.842 flat angles C4'-P-C4' energy: -50.425 flat angles P-C4'-P energy: -34.349 tors. eta vs tors. theta energy: -67.075 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: 2, replica: 3 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -684.566619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.566619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.566619 (E_RNA) where: Base-Base interactions energy: -470.970 where: short stacking energy: -205.444 Base-Backbone interact. energy: 1.161 local terms energy: -214.758095 where: bonds (distance) C4'-P energy: -45.089 bonds (distance) P-C4' energy: -34.015 flat angles C4'-P-C4' energy: -49.327 flat angles P-C4'-P energy: -26.080 tors. eta vs tors. theta energy: -60.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -655.413187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.413187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.413187 (E_RNA) where: Base-Base interactions energy: -444.705 where: short stacking energy: -185.952 Base-Backbone interact. energy: -0.567 local terms energy: -210.141207 where: bonds (distance) C4'-P energy: -38.386 bonds (distance) P-C4' energy: -41.242 flat angles C4'-P-C4' energy: -42.860 flat angles P-C4'-P energy: -30.683 tors. eta vs tors. theta energy: -56.970 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: 9 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -667.993573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.993573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.993573 (E_RNA) where: Base-Base interactions energy: -439.355 where: short stacking energy: -189.353 Base-Backbone interact. energy: -0.058 local terms energy: -228.580191 where: bonds (distance) C4'-P energy: -40.881 bonds (distance) P-C4' energy: -44.245 flat angles C4'-P-C4' energy: -46.579 flat angles P-C4'-P energy: -32.661 tors. eta vs tors. theta energy: -64.215 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: 10 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -625.004760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.004760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.004760 (E_RNA) where: Base-Base interactions energy: -426.036 where: short stacking energy: -184.130 Base-Backbone interact. energy: -0.177 local terms energy: -198.791737 where: bonds (distance) C4'-P energy: -38.129 bonds (distance) P-C4' energy: -34.396 flat angles C4'-P-C4' energy: -43.183 flat angles P-C4'-P energy: -25.470 tors. eta vs tors. theta energy: -57.613 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: 6 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -563.243050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.243050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.243050 (E_RNA) where: Base-Base interactions energy: -378.118 where: short stacking energy: -170.874 Base-Backbone interact. energy: -0.442 local terms energy: -184.683699 where: bonds (distance) C4'-P energy: -39.618 bonds (distance) P-C4' energy: -34.205 flat angles C4'-P-C4' energy: -35.886 flat angles P-C4'-P energy: -28.871 tors. eta vs tors. theta energy: -46.104 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: 8 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -466.337490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.337490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.337490 (E_RNA) where: Base-Base interactions energy: -309.753 where: short stacking energy: -141.021 Base-Backbone interact. energy: -0.051 local terms energy: -156.533223 where: bonds (distance) C4'-P energy: -28.195 bonds (distance) P-C4' energy: -26.012 flat angles C4'-P-C4' energy: -37.872 flat angles P-C4'-P energy: -23.592 tors. eta vs tors. theta energy: -40.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -291.100270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.100270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.100270 (E_RNA) where: Base-Base interactions energy: -154.099 where: short stacking energy: -82.801 Base-Backbone interact. energy: 0.176 local terms energy: -137.177331 where: bonds (distance) C4'-P energy: -37.911 bonds (distance) P-C4' energy: -28.475 flat angles C4'-P-C4' energy: -39.120 flat angles P-C4'-P energy: -14.327 tors. eta vs tors. theta energy: -17.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -229.202295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.202295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.202295 (E_RNA) where: Base-Base interactions energy: -100.728 where: short stacking energy: -68.226 Base-Backbone interact. energy: -1.511 local terms energy: -126.963513 where: bonds (distance) C4'-P energy: -33.412 bonds (distance) P-C4' energy: -38.636 flat angles C4'-P-C4' energy: -25.729 flat angles P-C4'-P energy: -29.192 tors. eta vs tors. theta energy: 0.006 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: 7 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -183.861180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.861180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.861180 (E_RNA) where: Base-Base interactions energy: -59.070 where: short stacking energy: -56.754 Base-Backbone interact. energy: 0.413 local terms energy: -125.203928 where: bonds (distance) C4'-P energy: -38.564 bonds (distance) P-C4' energy: -38.991 flat angles C4'-P-C4' energy: -33.563 flat angles P-C4'-P energy: -12.829 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: 1, replica: 5 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -733.201668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.201668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.201668 (E_RNA) where: Base-Base interactions energy: -504.660 where: short stacking energy: -209.407 Base-Backbone interact. energy: -0.809 local terms energy: -227.733248 where: bonds (distance) C4'-P energy: -40.656 bonds (distance) P-C4' energy: -44.193 flat angles C4'-P-C4' energy: -49.137 flat angles P-C4'-P energy: -30.612 tors. eta vs tors. theta energy: -63.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -660.657068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.657068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.657068 (E_RNA) where: Base-Base interactions energy: -447.803 where: short stacking energy: -189.479 Base-Backbone interact. energy: -0.240 local terms energy: -212.614168 where: bonds (distance) C4'-P energy: -43.862 bonds (distance) P-C4' energy: -39.360 flat angles C4'-P-C4' energy: -45.613 flat angles P-C4'-P energy: -34.751 tors. eta vs tors. theta energy: -49.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -678.609540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.609540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.609540 (E_RNA) where: Base-Base interactions energy: -452.273 where: short stacking energy: -203.304 Base-Backbone interact. energy: -0.005 local terms energy: -226.330758 where: bonds (distance) C4'-P energy: -44.989 bonds (distance) P-C4' energy: -42.153 flat angles C4'-P-C4' energy: -46.644 flat angles P-C4'-P energy: -33.393 tors. eta vs tors. theta energy: -59.153 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: 4, replica: 9 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -669.302380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.302380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.302380 (E_RNA) where: Base-Base interactions energy: -455.504 where: short stacking energy: -185.324 Base-Backbone interact. energy: 0.425 local terms energy: -214.223321 where: bonds (distance) C4'-P energy: -45.157 bonds (distance) P-C4' energy: -35.354 flat angles C4'-P-C4' energy: -45.303 flat angles P-C4'-P energy: -28.950 tors. eta vs tors. theta energy: -59.459 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: 10 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -629.699533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.699533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.699533 (E_RNA) where: Base-Base interactions energy: -424.064 where: short stacking energy: -175.707 Base-Backbone interact. energy: -0.469 local terms energy: -205.166444 where: bonds (distance) C4'-P energy: -34.532 bonds (distance) P-C4' energy: -42.331 flat angles C4'-P-C4' energy: -47.326 flat angles P-C4'-P energy: -22.698 tors. eta vs tors. theta energy: -58.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -595.741938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.741938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.741938 (E_RNA) where: Base-Base interactions energy: -387.731 where: short stacking energy: -167.158 Base-Backbone interact. energy: -0.546 local terms energy: -207.464940 where: bonds (distance) C4'-P energy: -35.871 bonds (distance) P-C4' energy: -41.429 flat angles C4'-P-C4' energy: -46.730 flat angles P-C4'-P energy: -33.483 tors. eta vs tors. theta energy: -49.952 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: 8 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -488.083791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.083791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.083791 (E_RNA) where: Base-Base interactions energy: -313.902 where: short stacking energy: -149.014 Base-Backbone interact. energy: 2.034 local terms energy: -176.215707 where: bonds (distance) C4'-P energy: -26.246 bonds (distance) P-C4' energy: -42.812 flat angles C4'-P-C4' energy: -38.375 flat angles P-C4'-P energy: -27.561 tors. eta vs tors. theta energy: -41.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -305.891733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.891733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.891733 (E_RNA) where: Base-Base interactions energy: -174.071 where: short stacking energy: -84.312 Base-Backbone interact. energy: -0.690 local terms energy: -131.130476 where: bonds (distance) C4'-P energy: -34.992 bonds (distance) P-C4' energy: -32.410 flat angles C4'-P-C4' energy: -38.846 flat angles P-C4'-P energy: -16.559 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: 9, replica: 2 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -195.132834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.132834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.132834 (E_RNA) where: Base-Base interactions energy: -86.650 where: short stacking energy: -57.807 Base-Backbone interact. energy: 3.512 local terms energy: -111.995197 where: bonds (distance) C4'-P energy: -38.114 bonds (distance) P-C4' energy: -32.671 flat angles C4'-P-C4' energy: -27.334 flat angles P-C4'-P energy: -19.027 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: 7 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -168.846175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.846175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.846175 (E_RNA) where: Base-Base interactions energy: -59.276 where: short stacking energy: -33.189 Base-Backbone interact. energy: -1.124 local terms energy: -108.446195 where: bonds (distance) C4'-P energy: -31.383 bonds (distance) P-C4' energy: -35.185 flat angles C4'-P-C4' energy: -37.816 flat angles P-C4'-P energy: -14.137 tors. eta vs tors. theta energy: 10.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -735.490015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.490015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.490015 (E_RNA) where: Base-Base interactions energy: -500.547 where: short stacking energy: -204.892 Base-Backbone interact. energy: -1.830 local terms energy: -233.112909 where: bonds (distance) C4'-P energy: -40.980 bonds (distance) P-C4' energy: -43.562 flat angles C4'-P-C4' energy: -45.266 flat angles P-C4'-P energy: -35.986 tors. eta vs tors. theta energy: -67.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -667.800096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.800096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.800096 (E_RNA) where: Base-Base interactions energy: -458.721 where: short stacking energy: -199.999 Base-Backbone interact. energy: 3.285 local terms energy: -212.364630 where: bonds (distance) C4'-P energy: -39.432 bonds (distance) P-C4' energy: -37.810 flat angles C4'-P-C4' energy: -48.515 flat angles P-C4'-P energy: -30.058 tors. eta vs tors. theta energy: -56.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -675.113496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.113496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.113496 (E_RNA) where: Base-Base interactions energy: -458.328 where: short stacking energy: -197.490 Base-Backbone interact. energy: -0.218 local terms energy: -216.567627 where: bonds (distance) C4'-P energy: -36.898 bonds (distance) P-C4' energy: -37.238 flat angles C4'-P-C4' energy: -48.810 flat angles P-C4'-P energy: -33.164 tors. eta vs tors. theta energy: -60.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -651.654824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.654824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.654824 (E_RNA) where: Base-Base interactions energy: -451.915 where: short stacking energy: -183.104 Base-Backbone interact. energy: -0.406 local terms energy: -199.333510 where: bonds (distance) C4'-P energy: -34.140 bonds (distance) P-C4' energy: -40.738 flat angles C4'-P-C4' energy: -42.275 flat angles P-C4'-P energy: -27.414 tors. eta vs tors. theta energy: -54.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -650.621459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.621459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.621459 (E_RNA) where: Base-Base interactions energy: -441.508 where: short stacking energy: -197.297 Base-Backbone interact. energy: 3.103 local terms energy: -212.215848 where: bonds (distance) C4'-P energy: -41.385 bonds (distance) P-C4' energy: -42.376 flat angles C4'-P-C4' energy: -42.165 flat angles P-C4'-P energy: -27.938 tors. eta vs tors. theta energy: -58.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -627.513728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.513728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.513728 (E_RNA) where: Base-Base interactions energy: -419.561 where: short stacking energy: -192.210 Base-Backbone interact. energy: -0.087 local terms energy: -207.865093 where: bonds (distance) C4'-P energy: -37.021 bonds (distance) P-C4' energy: -38.679 flat angles C4'-P-C4' energy: -42.848 flat angles P-C4'-P energy: -26.865 tors. eta vs tors. theta energy: -62.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -458.899679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.899679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.899679 (E_RNA) where: Base-Base interactions energy: -297.423 where: short stacking energy: -116.296 Base-Backbone interact. energy: 1.057 local terms energy: -162.533126 where: bonds (distance) C4'-P energy: -36.625 bonds (distance) P-C4' energy: -41.497 flat angles C4'-P-C4' energy: -33.329 flat angles P-C4'-P energy: -24.659 tors. eta vs tors. theta energy: -26.422 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: 4 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -339.769568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.769568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.769568 (E_RNA) where: Base-Base interactions energy: -206.663 where: short stacking energy: -83.096 Base-Backbone interact. energy: -1.050 local terms energy: -132.056067 where: bonds (distance) C4'-P energy: -30.501 bonds (distance) P-C4' energy: -34.773 flat angles C4'-P-C4' energy: -24.620 flat angles P-C4'-P energy: -23.088 tors. eta vs tors. theta energy: -19.074 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: 9, replica: 7 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -196.496171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.496171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.496171 (E_RNA) where: Base-Base interactions energy: -71.906 where: short stacking energy: -59.878 Base-Backbone interact. energy: -2.296 local terms energy: -122.294404 where: bonds (distance) C4'-P energy: -35.808 bonds (distance) P-C4' energy: -32.661 flat angles C4'-P-C4' energy: -34.030 flat angles P-C4'-P energy: -17.307 tors. eta vs tors. theta energy: -2.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -175.682415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.682415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.682415 (E_RNA) where: Base-Base interactions energy: -70.433 where: short stacking energy: -57.017 Base-Backbone interact. energy: -0.572 local terms energy: -104.677814 where: bonds (distance) C4'-P energy: -28.594 bonds (distance) P-C4' energy: -33.046 flat angles C4'-P-C4' energy: -21.906 flat angles P-C4'-P energy: -23.161 tors. eta vs tors. theta energy: 2.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -734.585931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.585931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.585931 (E_RNA) where: Base-Base interactions energy: -505.508 where: short stacking energy: -218.356 Base-Backbone interact. energy: -1.226 local terms energy: -227.852400 where: bonds (distance) C4'-P energy: -39.978 bonds (distance) P-C4' energy: -44.529 flat angles C4'-P-C4' energy: -45.698 flat angles P-C4'-P energy: -27.141 tors. eta vs tors. theta energy: -70.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -669.082158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.082158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.082158 (E_RNA) where: Base-Base interactions energy: -443.016 where: short stacking energy: -200.433 Base-Backbone interact. energy: -0.328 local terms energy: -225.738590 where: bonds (distance) C4'-P energy: -39.364 bonds (distance) P-C4' energy: -39.942 flat angles C4'-P-C4' energy: -47.418 flat angles P-C4'-P energy: -36.317 tors. eta vs tors. theta energy: -62.697 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: 3, replica: 9 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -653.082308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.082308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.082308 (E_RNA) where: Base-Base interactions energy: -439.616 where: short stacking energy: -191.520 Base-Backbone interact. energy: -0.251 local terms energy: -213.215342 where: bonds (distance) C4'-P energy: -45.088 bonds (distance) P-C4' energy: -41.307 flat angles C4'-P-C4' energy: -39.706 flat angles P-C4'-P energy: -30.328 tors. eta vs tors. theta energy: -56.787 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: 3 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -641.460359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.460359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.460359 (E_RNA) where: Base-Base interactions energy: -439.416 where: short stacking energy: -182.678 Base-Backbone interact. energy: -0.132 local terms energy: -201.912834 where: bonds (distance) C4'-P energy: -32.356 bonds (distance) P-C4' energy: -39.068 flat angles C4'-P-C4' energy: -41.573 flat angles P-C4'-P energy: -30.070 tors. eta vs tors. theta energy: -58.846 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: 5, replica: 10 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -630.653121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.653121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.653121 (E_RNA) where: Base-Base interactions energy: -416.651 where: short stacking energy: -184.252 Base-Backbone interact. energy: 0.582 local terms energy: -214.584704 where: bonds (distance) C4'-P energy: -36.957 bonds (distance) P-C4' energy: -44.494 flat angles C4'-P-C4' energy: -45.896 flat angles P-C4'-P energy: -29.281 tors. eta vs tors. theta energy: -57.957 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: 379 Temperature: 1.150000 Total energy: -596.743756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.743756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.743756 (E_RNA) where: Base-Base interactions energy: -398.539 where: short stacking energy: -168.027 Base-Backbone interact. energy: -0.390 local terms energy: -197.814830 where: bonds (distance) C4'-P energy: -31.637 bonds (distance) P-C4' energy: -36.647 flat angles C4'-P-C4' energy: -48.290 flat angles P-C4'-P energy: -28.961 tors. eta vs tors. theta energy: -52.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -489.832677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.832677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.832677 (E_RNA) where: Base-Base interactions energy: -329.056 where: short stacking energy: -144.527 Base-Backbone interact. energy: -0.957 local terms energy: -159.819771 where: bonds (distance) C4'-P energy: -33.326 bonds (distance) P-C4' energy: -28.654 flat angles C4'-P-C4' energy: -39.945 flat angles P-C4'-P energy: -22.612 tors. eta vs tors. theta energy: -35.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -388.891588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.891588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.891588 (E_RNA) where: Base-Base interactions energy: -231.661 where: short stacking energy: -124.287 Base-Backbone interact. energy: -0.783 local terms energy: -156.447674 where: bonds (distance) C4'-P energy: -32.954 bonds (distance) P-C4' energy: -36.743 flat angles C4'-P-C4' energy: -37.273 flat angles P-C4'-P energy: -21.436 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: 9, replica: 7 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -209.113622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.113622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.113622 (E_RNA) where: Base-Base interactions energy: -94.711 where: short stacking energy: -64.839 Base-Backbone interact. energy: -0.151 local terms energy: -114.251305 where: bonds (distance) C4'-P energy: -34.897 bonds (distance) P-C4' energy: -29.261 flat angles C4'-P-C4' energy: -32.246 flat angles P-C4'-P energy: -16.123 tors. eta vs tors. theta energy: -1.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -178.257049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.257049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.257049 (E_RNA) where: Base-Base interactions energy: -68.718 where: short stacking energy: -68.896 Base-Backbone interact. energy: 0.969 local terms energy: -110.507784 where: bonds (distance) C4'-P energy: -25.219 bonds (distance) P-C4' energy: -32.478 flat angles C4'-P-C4' energy: -27.241 flat angles P-C4'-P energy: -21.922 tors. eta vs tors. theta energy: -3.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -733.498221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.498221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.498221 (E_RNA) where: Base-Base interactions energy: -491.566 where: short stacking energy: -216.883 Base-Backbone interact. energy: -1.117 local terms energy: -240.815201 where: bonds (distance) C4'-P energy: -42.996 bonds (distance) P-C4' energy: -42.375 flat angles C4'-P-C4' energy: -50.540 flat angles P-C4'-P energy: -35.202 tors. eta vs tors. theta energy: -69.703 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: 1 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -668.731272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.731272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.731272 (E_RNA) where: Base-Base interactions energy: -444.892 where: short stacking energy: -184.340 Base-Backbone interact. energy: -0.541 local terms energy: -223.298567 where: bonds (distance) C4'-P energy: -45.655 bonds (distance) P-C4' energy: -43.586 flat angles C4'-P-C4' energy: -47.777 flat angles P-C4'-P energy: -32.917 tors. eta vs tors. theta energy: -53.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -659.233258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.233258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.233258 (E_RNA) where: Base-Base interactions energy: -449.084 where: short stacking energy: -204.476 Base-Backbone interact. energy: 0.295 local terms energy: -210.444070 where: bonds (distance) C4'-P energy: -36.424 bonds (distance) P-C4' energy: -40.744 flat angles C4'-P-C4' energy: -41.497 flat angles P-C4'-P energy: -29.304 tors. eta vs tors. theta energy: -62.475 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: 9 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -649.131266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.131266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.131266 (E_RNA) where: Base-Base interactions energy: -443.365 where: short stacking energy: -195.298 Base-Backbone interact. energy: -0.087 local terms energy: -205.680155 where: bonds (distance) C4'-P energy: -30.351 bonds (distance) P-C4' energy: -30.771 flat angles C4'-P-C4' energy: -47.096 flat angles P-C4'-P energy: -32.986 tors. eta vs tors. theta energy: -64.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -633.956901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.956901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.956901 (E_RNA) where: Base-Base interactions energy: -431.224 where: short stacking energy: -184.159 Base-Backbone interact. energy: -0.384 local terms energy: -202.348788 where: bonds (distance) C4'-P energy: -32.478 bonds (distance) P-C4' energy: -40.987 flat angles C4'-P-C4' energy: -40.533 flat angles P-C4'-P energy: -31.577 tors. eta vs tors. theta energy: -56.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -608.215066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.215066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.215066 (E_RNA) where: Base-Base interactions energy: -410.114 where: short stacking energy: -186.337 Base-Backbone interact. energy: -0.559 local terms energy: -197.542332 where: bonds (distance) C4'-P energy: -27.852 bonds (distance) P-C4' energy: -42.522 flat angles C4'-P-C4' energy: -35.851 flat angles P-C4'-P energy: -29.104 tors. eta vs tors. theta energy: -62.214 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: 7, replica: 8 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -468.313992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.313992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.313992 (E_RNA) where: Base-Base interactions energy: -293.572 where: short stacking energy: -131.895 Base-Backbone interact. energy: -0.143 local terms energy: -174.598269 where: bonds (distance) C4'-P energy: -36.198 bonds (distance) P-C4' energy: -36.541 flat angles C4'-P-C4' energy: -38.532 flat angles P-C4'-P energy: -27.585 tors. eta vs tors. theta energy: -35.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -357.464114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.464114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.464114 (E_RNA) where: Base-Base interactions energy: -197.299 where: short stacking energy: -94.913 Base-Backbone interact. energy: -0.941 local terms energy: -159.224201 where: bonds (distance) C4'-P energy: -36.738 bonds (distance) P-C4' energy: -40.603 flat angles C4'-P-C4' energy: -36.438 flat angles P-C4'-P energy: -23.952 tors. eta vs tors. theta energy: -21.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -195.195433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.195433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.195433 (E_RNA) where: Base-Base interactions energy: -80.690 where: short stacking energy: -59.245 Base-Backbone interact. energy: -0.423 local terms energy: -114.081943 where: bonds (distance) C4'-P energy: -30.196 bonds (distance) P-C4' energy: -29.640 flat angles C4'-P-C4' energy: -38.367 flat angles P-C4'-P energy: -11.914 tors. eta vs tors. theta energy: -3.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -206.867637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.867637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.867637 (E_RNA) where: Base-Base interactions energy: -69.653 where: short stacking energy: -46.007 Base-Backbone interact. energy: -1.532 local terms energy: -135.682202 where: bonds (distance) C4'-P energy: -36.186 bonds (distance) P-C4' energy: -34.060 flat angles C4'-P-C4' energy: -35.562 flat angles P-C4'-P energy: -30.196 tors. eta vs tors. theta energy: 0.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -738.306081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.306081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.306081 (E_RNA) where: Base-Base interactions energy: -509.438 where: short stacking energy: -213.703 Base-Backbone interact. energy: -1.414 local terms energy: -227.453590 where: bonds (distance) C4'-P energy: -40.486 bonds (distance) P-C4' energy: -42.865 flat angles C4'-P-C4' energy: -44.684 flat angles P-C4'-P energy: -29.275 tors. eta vs tors. theta energy: -70.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -678.401244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.401244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.401244 (E_RNA) where: Base-Base interactions energy: -454.427 where: short stacking energy: -202.412 Base-Backbone interact. energy: -0.168 local terms energy: -223.806254 where: bonds (distance) C4'-P energy: -35.440 bonds (distance) P-C4' energy: -51.253 flat angles C4'-P-C4' energy: -47.420 flat angles P-C4'-P energy: -31.460 tors. eta vs tors. theta energy: -58.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -658.837149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.837149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.837149 (E_RNA) where: Base-Base interactions energy: -443.794 where: short stacking energy: -188.076 Base-Backbone interact. energy: 0.250 local terms energy: -215.293277 where: bonds (distance) C4'-P energy: -43.217 bonds (distance) P-C4' energy: -39.160 flat angles C4'-P-C4' energy: -43.296 flat angles P-C4'-P energy: -30.749 tors. eta vs tors. theta energy: -58.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -614.326885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.326885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.326885 (E_RNA) where: Base-Base interactions energy: -402.012 where: short stacking energy: -186.181 Base-Backbone interact. energy: -0.294 local terms energy: -212.020657 where: bonds (distance) C4'-P energy: -41.444 bonds (distance) P-C4' energy: -39.214 flat angles C4'-P-C4' energy: -44.337 flat angles P-C4'-P energy: -25.500 tors. eta vs tors. theta energy: -61.526 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: 6 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -624.323901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.323901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.323901 (E_RNA) where: Base-Base interactions energy: -402.544 where: short stacking energy: -181.881 Base-Backbone interact. energy: -0.106 local terms energy: -221.673409 where: bonds (distance) C4'-P energy: -38.525 bonds (distance) P-C4' energy: -36.351 flat angles C4'-P-C4' energy: -50.896 flat angles P-C4'-P energy: -30.462 tors. eta vs tors. theta energy: -65.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -579.510926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.510926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.510926 (E_RNA) where: Base-Base interactions energy: -375.281 where: short stacking energy: -170.605 Base-Backbone interact. energy: -0.478 local terms energy: -203.751489 where: bonds (distance) C4'-P energy: -38.649 bonds (distance) P-C4' energy: -38.932 flat angles C4'-P-C4' energy: -48.099 flat angles P-C4'-P energy: -33.515 tors. eta vs tors. theta energy: -44.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -456.631490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.631490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.631490 (E_RNA) where: Base-Base interactions energy: -290.914 where: short stacking energy: -114.384 Base-Backbone interact. energy: -1.821 local terms energy: -163.896531 where: bonds (distance) C4'-P energy: -38.300 bonds (distance) P-C4' energy: -38.517 flat angles C4'-P-C4' energy: -41.968 flat angles P-C4'-P energy: -22.279 tors. eta vs tors. theta energy: -22.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -375.337525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.337525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.337525 (E_RNA) where: Base-Base interactions energy: -230.141 where: short stacking energy: -97.120 Base-Backbone interact. energy: 0.035 local terms energy: -145.231133 where: bonds (distance) C4'-P energy: -30.495 bonds (distance) P-C4' energy: -37.641 flat angles C4'-P-C4' energy: -37.011 flat angles P-C4'-P energy: -17.609 tors. eta vs tors. theta energy: -22.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -182.987219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.987219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.987219 (E_RNA) where: Base-Base interactions energy: -74.321 where: short stacking energy: -62.775 Base-Backbone interact. energy: -0.630 local terms energy: -108.035587 where: bonds (distance) C4'-P energy: -35.229 bonds (distance) P-C4' energy: -39.934 flat angles C4'-P-C4' energy: -30.162 flat angles P-C4'-P energy: -9.063 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: 10, replica: 7 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -190.475077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.475077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.475077 (E_RNA) where: Base-Base interactions energy: -50.379 where: short stacking energy: -44.061 Base-Backbone interact. energy: -1.615 local terms energy: -138.481094 where: bonds (distance) C4'-P energy: -39.784 bonds (distance) P-C4' energy: -44.829 flat angles C4'-P-C4' energy: -29.406 flat angles P-C4'-P energy: -20.271 tors. eta vs tors. theta energy: -4.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -734.652150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.652150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.652150 (E_RNA) where: Base-Base interactions energy: -497.769 where: short stacking energy: -212.635 Base-Backbone interact. energy: -1.565 local terms energy: -235.318038 where: bonds (distance) C4'-P energy: -41.890 bonds (distance) P-C4' energy: -39.409 flat angles C4'-P-C4' energy: -51.639 flat angles P-C4'-P energy: -35.740 tors. eta vs tors. theta energy: -66.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -699.249228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.249228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.249228 (E_RNA) where: Base-Base interactions energy: -478.862 where: short stacking energy: -209.993 Base-Backbone interact. energy: 2.987 local terms energy: -223.373873 where: bonds (distance) C4'-P energy: -40.204 bonds (distance) P-C4' energy: -43.360 flat angles C4'-P-C4' energy: -46.116 flat angles P-C4'-P energy: -30.534 tors. eta vs tors. theta energy: -63.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -678.843769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.843769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.843769 (E_RNA) where: Base-Base interactions energy: -452.706 where: short stacking energy: -205.164 Base-Backbone interact. energy: -0.096 local terms energy: -226.041518 where: bonds (distance) C4'-P energy: -39.008 bonds (distance) P-C4' energy: -39.298 flat angles C4'-P-C4' energy: -49.952 flat angles P-C4'-P energy: -32.471 tors. eta vs tors. theta energy: -65.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -627.106231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.106231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.106231 (E_RNA) where: Base-Base interactions energy: -412.846 where: short stacking energy: -185.739 Base-Backbone interact. energy: 0.068 local terms energy: -214.327862 where: bonds (distance) C4'-P energy: -40.554 bonds (distance) P-C4' energy: -41.559 flat angles C4'-P-C4' energy: -46.366 flat angles P-C4'-P energy: -24.650 tors. eta vs tors. theta energy: -61.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -630.164252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.164252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.164252 (E_RNA) where: Base-Base interactions energy: -418.774 where: short stacking energy: -166.295 Base-Backbone interact. energy: -1.195 local terms energy: -210.195465 where: bonds (distance) C4'-P energy: -44.805 bonds (distance) P-C4' energy: -44.269 flat angles C4'-P-C4' energy: -38.037 flat angles P-C4'-P energy: -23.977 tors. eta vs tors. theta energy: -59.107 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: 10 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -606.303073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.303073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.303073 (E_RNA) where: Base-Base interactions energy: -411.305 where: short stacking energy: -178.755 Base-Backbone interact. energy: -0.247 local terms energy: -194.750968 where: bonds (distance) C4'-P energy: -38.506 bonds (distance) P-C4' energy: -39.454 flat angles C4'-P-C4' energy: -37.840 flat angles P-C4'-P energy: -24.406 tors. eta vs tors. theta energy: -54.545 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: 8 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -454.855968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.855968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.855968 (E_RNA) where: Base-Base interactions energy: -285.150 where: short stacking energy: -131.978 Base-Backbone interact. energy: 0.983 local terms energy: -170.688263 where: bonds (distance) C4'-P energy: -36.691 bonds (distance) P-C4' energy: -28.455 flat angles C4'-P-C4' energy: -38.947 flat angles P-C4'-P energy: -23.206 tors. eta vs tors. theta energy: -43.390 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: 4 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -440.446602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.446602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.446602 (E_RNA) where: Base-Base interactions energy: -278.661 where: short stacking energy: -127.452 Base-Backbone interact. energy: 2.632 local terms energy: -164.418180 where: bonds (distance) C4'-P energy: -33.058 bonds (distance) P-C4' energy: -35.805 flat angles C4'-P-C4' energy: -41.500 flat angles P-C4'-P energy: -22.732 tors. eta vs tors. theta energy: -31.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -206.459003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.459003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.459003 (E_RNA) where: Base-Base interactions energy: -73.430 where: short stacking energy: -55.942 Base-Backbone interact. energy: 1.147 local terms energy: -134.175889 where: bonds (distance) C4'-P energy: -24.157 bonds (distance) P-C4' energy: -38.261 flat angles C4'-P-C4' energy: -38.667 flat angles P-C4'-P energy: -21.324 tors. eta vs tors. theta energy: -11.767 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: 10, replica: 2 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -173.644969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.644969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.644969 (E_RNA) where: Base-Base interactions energy: -56.466 where: short stacking energy: -51.817 Base-Backbone interact. energy: 0.409 local terms energy: -117.587453 where: bonds (distance) C4'-P energy: -34.602 bonds (distance) P-C4' energy: -41.808 flat angles C4'-P-C4' energy: -33.622 flat angles P-C4'-P energy: -16.369 tors. eta vs tors. theta energy: 8.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -728.133118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.133118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.133118 (E_RNA) where: Base-Base interactions energy: -505.937 where: short stacking energy: -206.254 Base-Backbone interact. energy: -0.597 local terms energy: -221.599249 where: bonds (distance) C4'-P energy: -42.705 bonds (distance) P-C4' energy: -38.006 flat angles C4'-P-C4' energy: -44.568 flat angles P-C4'-P energy: -29.560 tors. eta vs tors. theta energy: -66.759 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: 2, replica: 3 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -685.836014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.836014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.836014 (E_RNA) where: Base-Base interactions energy: -468.839 where: short stacking energy: -213.727 Base-Backbone interact. energy: -0.393 local terms energy: -216.604153 where: bonds (distance) C4'-P energy: -34.801 bonds (distance) P-C4' energy: -35.721 flat angles C4'-P-C4' energy: -48.253 flat angles P-C4'-P energy: -28.610 tors. eta vs tors. theta energy: -69.219 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: 1 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -674.574391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.574391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.574391 (E_RNA) where: Base-Base interactions energy: -454.534 where: short stacking energy: -195.962 Base-Backbone interact. energy: -0.220 local terms energy: -219.820255 where: bonds (distance) C4'-P energy: -37.043 bonds (distance) P-C4' energy: -43.611 flat angles C4'-P-C4' energy: -47.151 flat angles P-C4'-P energy: -31.976 tors. eta vs tors. theta energy: -60.040 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: 9 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -635.636363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.636363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.636363 (E_RNA) where: Base-Base interactions energy: -422.359 where: short stacking energy: -201.520 Base-Backbone interact. energy: -0.442 local terms energy: -212.834970 where: bonds (distance) C4'-P energy: -37.881 bonds (distance) P-C4' energy: -39.807 flat angles C4'-P-C4' energy: -42.939 flat angles P-C4'-P energy: -25.719 tors. eta vs tors. theta energy: -66.488 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: 5, replica: 6 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -632.953758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.953758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.953758 (E_RNA) where: Base-Base interactions energy: -430.791 where: short stacking energy: -203.710 Base-Backbone interact. energy: -0.162 local terms energy: -202.000978 where: bonds (distance) C4'-P energy: -34.897 bonds (distance) P-C4' energy: -30.412 flat angles C4'-P-C4' energy: -44.064 flat angles P-C4'-P energy: -28.029 tors. eta vs tors. theta energy: -64.599 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: 10 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -610.045970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.045970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.045970 (E_RNA) where: Base-Base interactions energy: -424.919 where: short stacking energy: -178.147 Base-Backbone interact. energy: -0.875 local terms energy: -184.251324 where: bonds (distance) C4'-P energy: -39.864 bonds (distance) P-C4' energy: -38.658 flat angles C4'-P-C4' energy: -39.153 flat angles P-C4'-P energy: -21.738 tors. eta vs tors. theta energy: -44.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -443.035114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.035114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.035114 (E_RNA) where: Base-Base interactions energy: -283.397 where: short stacking energy: -129.907 Base-Backbone interact. energy: 1.444 local terms energy: -161.081402 where: bonds (distance) C4'-P energy: -37.024 bonds (distance) P-C4' energy: -38.936 flat angles C4'-P-C4' energy: -34.689 flat angles P-C4'-P energy: -21.854 tors. eta vs tors. theta energy: -28.579 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: 383 Temperature: 1.250000 Total energy: -440.821914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.821914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.821914 (E_RNA) where: Base-Base interactions energy: -275.458 where: short stacking energy: -117.866 Base-Backbone interact. energy: -0.625 local terms energy: -164.739536 where: bonds (distance) C4'-P energy: -33.519 bonds (distance) P-C4' energy: -33.048 flat angles C4'-P-C4' energy: -41.004 flat angles P-C4'-P energy: -27.045 tors. eta vs tors. theta energy: -30.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -179.636295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.636295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.636295 (E_RNA) where: Base-Base interactions energy: -57.499 where: short stacking energy: -50.576 Base-Backbone interact. energy: -0.943 local terms energy: -121.194539 where: bonds (distance) C4'-P energy: -29.700 bonds (distance) P-C4' energy: -45.345 flat angles C4'-P-C4' energy: -30.643 flat angles P-C4'-P energy: -19.370 tors. eta vs tors. theta energy: 3.864 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: 2 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -170.005119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.005119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.005119 (E_RNA) where: Base-Base interactions energy: -60.051 where: short stacking energy: -36.385 Base-Backbone interact. energy: -1.136 local terms energy: -108.817987 where: bonds (distance) C4'-P energy: -38.173 bonds (distance) P-C4' energy: -38.971 flat angles C4'-P-C4' energy: -34.141 flat angles P-C4'-P energy: -13.353 tors. eta vs tors. theta energy: 15.819 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: 384 Temperature: 0.900000 Total energy: -737.062501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.062501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.062501 (E_RNA) where: Base-Base interactions energy: -495.017 where: short stacking energy: -219.871 Base-Backbone interact. energy: -1.669 local terms energy: -240.376857 where: bonds (distance) C4'-P energy: -45.151 bonds (distance) P-C4' energy: -45.847 flat angles C4'-P-C4' energy: -48.052 flat angles P-C4'-P energy: -31.712 tors. eta vs tors. theta energy: -69.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -690.770254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.770254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.770254 (E_RNA) where: Base-Base interactions energy: -469.918 where: short stacking energy: -193.520 Base-Backbone interact. energy: -0.124 local terms energy: -220.728784 where: bonds (distance) C4'-P energy: -41.502 bonds (distance) P-C4' energy: -43.355 flat angles C4'-P-C4' energy: -47.204 flat angles P-C4'-P energy: -25.876 tors. eta vs tors. theta energy: -62.792 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: 1 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -668.084775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.084775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.084775 (E_RNA) where: Base-Base interactions energy: -465.069 where: short stacking energy: -212.835 Base-Backbone interact. energy: 1.428 local terms energy: -204.443841 where: bonds (distance) C4'-P energy: -39.534 bonds (distance) P-C4' energy: -31.240 flat angles C4'-P-C4' energy: -41.593 flat angles P-C4'-P energy: -29.582 tors. eta vs tors. theta energy: -62.494 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: 9 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -625.571588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.571588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.571588 (E_RNA) where: Base-Base interactions energy: -412.067 where: short stacking energy: -178.226 Base-Backbone interact. energy: -0.273 local terms energy: -213.231608 where: bonds (distance) C4'-P energy: -36.730 bonds (distance) P-C4' energy: -43.741 flat angles C4'-P-C4' energy: -45.600 flat angles P-C4'-P energy: -33.404 tors. eta vs tors. theta energy: -53.756 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: 5, replica: 6 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -625.566878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.566878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.566878 (E_RNA) where: Base-Base interactions energy: -429.055 where: short stacking energy: -181.858 Base-Backbone interact. energy: -0.585 local terms energy: -195.926465 where: bonds (distance) C4'-P energy: -41.737 bonds (distance) P-C4' energy: -32.771 flat angles C4'-P-C4' energy: -39.122 flat angles P-C4'-P energy: -22.204 tors. eta vs tors. theta energy: -60.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -631.432130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.432130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.432130 (E_RNA) where: Base-Base interactions energy: -434.274 where: short stacking energy: -183.157 Base-Backbone interact. energy: -0.801 local terms energy: -196.356733 where: bonds (distance) C4'-P energy: -39.294 bonds (distance) P-C4' energy: -35.523 flat angles C4'-P-C4' energy: -28.304 flat angles P-C4'-P energy: -31.576 tors. eta vs tors. theta energy: -61.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -474.036124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.036124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.036124 (E_RNA) where: Base-Base interactions energy: -305.491 where: short stacking energy: -133.371 Base-Backbone interact. energy: -0.274 local terms energy: -168.271019 where: bonds (distance) C4'-P energy: -40.784 bonds (distance) P-C4' energy: -34.131 flat angles C4'-P-C4' energy: -35.597 flat angles P-C4'-P energy: -21.984 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: 8, replica: 4 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -417.972484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.972484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.972484 (E_RNA) where: Base-Base interactions energy: -258.642 where: short stacking energy: -114.603 Base-Backbone interact. energy: 3.809 local terms energy: -163.139875 where: bonds (distance) C4'-P energy: -34.479 bonds (distance) P-C4' energy: -41.374 flat angles C4'-P-C4' energy: -35.811 flat angles P-C4'-P energy: -29.574 tors. eta vs tors. theta energy: -21.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -195.903883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.903883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.903883 (E_RNA) where: Base-Base interactions energy: -80.526 where: short stacking energy: -80.277 Base-Backbone interact. energy: -0.290 local terms energy: -115.087348 where: bonds (distance) C4'-P energy: -28.164 bonds (distance) P-C4' energy: -35.507 flat angles C4'-P-C4' energy: -32.673 flat angles P-C4'-P energy: -10.397 tors. eta vs tors. theta energy: -8.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -189.256501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.256501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.256501 (E_RNA) where: Base-Base interactions energy: -57.633 where: short stacking energy: -50.246 Base-Backbone interact. energy: -0.229 local terms energy: -131.394183 where: bonds (distance) C4'-P energy: -35.047 bonds (distance) P-C4' energy: -42.020 flat angles C4'-P-C4' energy: -25.450 flat angles P-C4'-P energy: -30.125 tors. eta vs tors. theta energy: 1.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -736.522000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.522000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.522000 (E_RNA) where: Base-Base interactions energy: -507.375 where: short stacking energy: -217.747 Base-Backbone interact. energy: -0.929 local terms energy: -228.218125 where: bonds (distance) C4'-P energy: -38.351 bonds (distance) P-C4' energy: -38.828 flat angles C4'-P-C4' energy: -48.997 flat angles P-C4'-P energy: -35.039 tors. eta vs tors. theta energy: -67.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -696.993594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.993594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.993594 (E_RNA) where: Base-Base interactions energy: -484.312 where: short stacking energy: -215.928 Base-Backbone interact. energy: 0.859 local terms energy: -213.540869 where: bonds (distance) C4'-P energy: -42.521 bonds (distance) P-C4' energy: -34.755 flat angles C4'-P-C4' energy: -40.228 flat angles P-C4'-P energy: -31.973 tors. eta vs tors. theta energy: -64.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -664.216869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.216869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.216869 (E_RNA) where: Base-Base interactions energy: -457.698 where: short stacking energy: -197.797 Base-Backbone interact. energy: -0.545 local terms energy: -205.974350 where: bonds (distance) C4'-P energy: -45.006 bonds (distance) P-C4' energy: -33.519 flat angles C4'-P-C4' energy: -39.314 flat angles P-C4'-P energy: -28.144 tors. eta vs tors. theta energy: -59.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -634.434888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.434888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.434888 (E_RNA) where: Base-Base interactions energy: -423.007 where: short stacking energy: -194.532 Base-Backbone interact. energy: -0.423 local terms energy: -211.004828 where: bonds (distance) C4'-P energy: -40.944 bonds (distance) P-C4' energy: -36.553 flat angles C4'-P-C4' energy: -43.891 flat angles P-C4'-P energy: -31.691 tors. eta vs tors. theta energy: -57.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -611.886466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.886466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.886466 (E_RNA) where: Base-Base interactions energy: -412.024 where: short stacking energy: -199.565 Base-Backbone interact. energy: -0.079 local terms energy: -199.783406 where: bonds (distance) C4'-P energy: -38.023 bonds (distance) P-C4' energy: -39.425 flat angles C4'-P-C4' energy: -36.666 flat angles P-C4'-P energy: -27.360 tors. eta vs tors. theta energy: -58.310 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: 10 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -607.701527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.701527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.701527 (E_RNA) where: Base-Base interactions energy: -407.120 where: short stacking energy: -175.112 Base-Backbone interact. energy: -0.158 local terms energy: -200.423120 where: bonds (distance) C4'-P energy: -32.953 bonds (distance) P-C4' energy: -42.476 flat angles C4'-P-C4' energy: -39.901 flat angles P-C4'-P energy: -31.036 tors. eta vs tors. theta energy: -54.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -460.547431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.547431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.547431 (E_RNA) where: Base-Base interactions energy: -290.919 where: short stacking energy: -134.650 Base-Backbone interact. energy: -1.367 local terms energy: -168.261538 where: bonds (distance) C4'-P energy: -31.618 bonds (distance) P-C4' energy: -33.065 flat angles C4'-P-C4' energy: -38.692 flat angles P-C4'-P energy: -23.637 tors. eta vs tors. theta energy: -41.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -462.875247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.875247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.875247 (E_RNA) where: Base-Base interactions energy: -321.631 where: short stacking energy: -120.789 Base-Backbone interact. energy: 0.545 local terms energy: -141.789608 where: bonds (distance) C4'-P energy: -24.734 bonds (distance) P-C4' energy: -37.576 flat angles C4'-P-C4' energy: -39.489 flat angles P-C4'-P energy: -18.723 tors. eta vs tors. theta energy: -21.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -213.147047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.147047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.147047 (E_RNA) where: Base-Base interactions energy: -99.084 where: short stacking energy: -58.548 Base-Backbone interact. energy: -1.535 local terms energy: -112.527521 where: bonds (distance) C4'-P energy: -38.246 bonds (distance) P-C4' energy: -31.193 flat angles C4'-P-C4' energy: -25.778 flat angles P-C4'-P energy: -20.910 tors. eta vs tors. theta energy: 3.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -187.071948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.071948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.071948 (E_RNA) where: Base-Base interactions energy: -78.619 where: short stacking energy: -58.535 Base-Backbone interact. energy: -0.140 local terms energy: -108.312595 where: bonds (distance) C4'-P energy: -28.103 bonds (distance) P-C4' energy: -40.064 flat angles C4'-P-C4' energy: -23.146 flat angles P-C4'-P energy: -12.038 tors. eta vs tors. theta energy: -4.962 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: 386 Temperature: 0.900000 Total energy: -721.411144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.411144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.411144 (E_RNA) where: Base-Base interactions energy: -488.834 where: short stacking energy: -201.438 Base-Backbone interact. energy: -1.681 local terms energy: -230.896954 where: bonds (distance) C4'-P energy: -42.606 bonds (distance) P-C4' energy: -40.466 flat angles C4'-P-C4' energy: -48.252 flat angles P-C4'-P energy: -34.135 tors. eta vs tors. theta energy: -65.438 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: 3 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -692.976008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.976008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.976008 (E_RNA) where: Base-Base interactions energy: -460.208 where: short stacking energy: -200.916 Base-Backbone interact. energy: 0.304 local terms energy: -233.071991 where: bonds (distance) C4'-P energy: -45.664 bonds (distance) P-C4' energy: -41.075 flat angles C4'-P-C4' energy: -52.809 flat angles P-C4'-P energy: -32.954 tors. eta vs tors. theta energy: -60.570 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: 1 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -670.605421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.605421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.605421 (E_RNA) where: Base-Base interactions energy: -453.894 where: short stacking energy: -198.215 Base-Backbone interact. energy: -0.216 local terms energy: -216.496218 where: bonds (distance) C4'-P energy: -41.069 bonds (distance) P-C4' energy: -41.848 flat angles C4'-P-C4' energy: -47.945 flat angles P-C4'-P energy: -27.242 tors. eta vs tors. theta energy: -58.394 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: 6 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -638.682683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.682683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.682683 (E_RNA) where: Base-Base interactions energy: -421.821 where: short stacking energy: -185.914 Base-Backbone interact. energy: 0.448 local terms energy: -217.309394 where: bonds (distance) C4'-P energy: -41.682 bonds (distance) P-C4' energy: -41.188 flat angles C4'-P-C4' energy: -46.699 flat angles P-C4'-P energy: -31.185 tors. eta vs tors. theta energy: -56.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -613.734396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.734396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.734396 (E_RNA) where: Base-Base interactions energy: -418.735 where: short stacking energy: -173.706 Base-Backbone interact. energy: 0.519 local terms energy: -195.517929 where: bonds (distance) C4'-P energy: -34.268 bonds (distance) P-C4' energy: -33.628 flat angles C4'-P-C4' energy: -44.597 flat angles P-C4'-P energy: -29.973 tors. eta vs tors. theta energy: -53.052 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: 9 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -593.414735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.414735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.414735 (E_RNA) where: Base-Base interactions energy: -413.874 where: short stacking energy: -192.460 Base-Backbone interact. energy: 0.106 local terms energy: -179.647081 where: bonds (distance) C4'-P energy: -31.705 bonds (distance) P-C4' energy: -23.875 flat angles C4'-P-C4' energy: -40.721 flat angles P-C4'-P energy: -30.645 tors. eta vs tors. theta energy: -52.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -471.692313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.692313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.692313 (E_RNA) where: Base-Base interactions energy: -298.154 where: short stacking energy: -144.698 Base-Backbone interact. energy: -0.135 local terms energy: -173.403441 where: bonds (distance) C4'-P energy: -35.134 bonds (distance) P-C4' energy: -32.990 flat angles C4'-P-C4' energy: -44.732 flat angles P-C4'-P energy: -23.146 tors. eta vs tors. theta energy: -37.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -457.784837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.784837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.784837 (E_RNA) where: Base-Base interactions energy: -295.782 where: short stacking energy: -130.118 Base-Backbone interact. energy: -1.414 local terms energy: -160.588598 where: bonds (distance) C4'-P energy: -33.717 bonds (distance) P-C4' energy: -28.455 flat angles C4'-P-C4' energy: -36.116 flat angles P-C4'-P energy: -26.898 tors. eta vs tors. theta energy: -35.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -196.983575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.983575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.983575 (E_RNA) where: Base-Base interactions energy: -96.489 where: short stacking energy: -51.044 Base-Backbone interact. energy: -1.863 local terms energy: -98.630744 where: bonds (distance) C4'-P energy: -32.147 bonds (distance) P-C4' energy: -36.410 flat angles C4'-P-C4' energy: -22.479 flat angles P-C4'-P energy: -16.428 tors. eta vs tors. theta energy: 8.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -182.343288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.343288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.343288 (E_RNA) where: Base-Base interactions energy: -61.984 where: short stacking energy: -49.306 Base-Backbone interact. energy: 0.411 local terms energy: -120.770522 where: bonds (distance) C4'-P energy: -35.232 bonds (distance) P-C4' energy: -40.621 flat angles C4'-P-C4' energy: -37.026 flat angles P-C4'-P energy: -14.209 tors. eta vs tors. theta energy: 6.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -728.905588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.905588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.905588 (E_RNA) where: Base-Base interactions energy: -497.380 where: short stacking energy: -215.417 Base-Backbone interact. energy: -0.465 local terms energy: -231.060337 where: bonds (distance) C4'-P energy: -45.650 bonds (distance) P-C4' energy: -39.273 flat angles C4'-P-C4' energy: -48.012 flat angles P-C4'-P energy: -29.882 tors. eta vs tors. theta energy: -68.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -689.592870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.592870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.592870 (E_RNA) where: Base-Base interactions energy: -462.894 where: short stacking energy: -197.226 Base-Backbone interact. energy: -0.551 local terms energy: -226.146935 where: bonds (distance) C4'-P energy: -38.901 bonds (distance) P-C4' energy: -47.486 flat angles C4'-P-C4' energy: -44.889 flat angles P-C4'-P energy: -32.867 tors. eta vs tors. theta energy: -62.003 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: 1 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -664.948245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.948245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.948245 (E_RNA) where: Base-Base interactions energy: -459.749 where: short stacking energy: -184.530 Base-Backbone interact. energy: -0.462 local terms energy: -204.736931 where: bonds (distance) C4'-P energy: -35.033 bonds (distance) P-C4' energy: -33.959 flat angles C4'-P-C4' energy: -46.207 flat angles P-C4'-P energy: -32.376 tors. eta vs tors. theta energy: -57.162 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: 4, replica: 6 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -612.395992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.395992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.395992 (E_RNA) where: Base-Base interactions energy: -417.101 where: short stacking energy: -180.603 Base-Backbone interact. energy: -0.358 local terms energy: -194.936738 where: bonds (distance) C4'-P energy: -35.205 bonds (distance) P-C4' energy: -38.013 flat angles C4'-P-C4' energy: -38.392 flat angles P-C4'-P energy: -24.172 tors. eta vs tors. theta energy: -59.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -617.625901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.625901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.625901 (E_RNA) where: Base-Base interactions energy: -412.414 where: short stacking energy: -168.621 Base-Backbone interact. energy: -0.094 local terms energy: -205.117993 where: bonds (distance) C4'-P energy: -43.504 bonds (distance) P-C4' energy: -29.180 flat angles C4'-P-C4' energy: -46.879 flat angles P-C4'-P energy: -32.129 tors. eta vs tors. theta energy: -53.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -597.583873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.583873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.583873 (E_RNA) where: Base-Base interactions energy: -402.026 where: short stacking energy: -160.229 Base-Backbone interact. energy: -0.164 local terms energy: -195.394196 where: bonds (distance) C4'-P energy: -42.124 bonds (distance) P-C4' energy: -35.884 flat angles C4'-P-C4' energy: -39.909 flat angles P-C4'-P energy: -26.366 tors. eta vs tors. theta energy: -51.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -512.175583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.175583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.175583 (E_RNA) where: Base-Base interactions energy: -347.145 where: short stacking energy: -148.730 Base-Backbone interact. energy: 1.080 local terms energy: -166.110819 where: bonds (distance) C4'-P energy: -35.470 bonds (distance) P-C4' energy: -30.335 flat angles C4'-P-C4' energy: -29.978 flat angles P-C4'-P energy: -29.924 tors. eta vs tors. theta energy: -40.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -478.747916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.747916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.747916 (E_RNA) where: Base-Base interactions energy: -325.570 where: short stacking energy: -131.026 Base-Backbone interact. energy: -0.687 local terms energy: -152.491467 where: bonds (distance) C4'-P energy: -33.423 bonds (distance) P-C4' energy: -36.250 flat angles C4'-P-C4' energy: -31.309 flat angles P-C4'-P energy: -22.823 tors. eta vs tors. theta energy: -28.686 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: 2 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -201.786643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.786643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.786643 (E_RNA) where: Base-Base interactions energy: -87.842 where: short stacking energy: -75.748 Base-Backbone interact. energy: -0.426 local terms energy: -113.519042 where: bonds (distance) C4'-P energy: -29.810 bonds (distance) P-C4' energy: -35.685 flat angles C4'-P-C4' energy: -24.028 flat angles P-C4'-P energy: -11.086 tors. eta vs tors. theta energy: -12.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -183.747664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.747664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.747664 (E_RNA) where: Base-Base interactions energy: -66.425 where: short stacking energy: -59.584 Base-Backbone interact. energy: 6.828 local terms energy: -124.151063 where: bonds (distance) C4'-P energy: -32.724 bonds (distance) P-C4' energy: -32.463 flat angles C4'-P-C4' energy: -38.558 flat angles P-C4'-P energy: -22.009 tors. eta vs tors. theta energy: 1.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -694.989347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.989347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.989347 (E_RNA) where: Base-Base interactions energy: -467.908 where: short stacking energy: -214.827 Base-Backbone interact. energy: -0.011 local terms energy: -227.069545 where: bonds (distance) C4'-P energy: -35.845 bonds (distance) P-C4' energy: -41.277 flat angles C4'-P-C4' energy: -48.633 flat angles P-C4'-P energy: -33.266 tors. eta vs tors. theta energy: -68.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -726.237859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.237859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.237859 (E_RNA) where: Base-Base interactions energy: -503.728 where: short stacking energy: -224.471 Base-Backbone interact. energy: -0.324 local terms energy: -222.186255 where: bonds (distance) C4'-P energy: -39.669 bonds (distance) P-C4' energy: -35.218 flat angles C4'-P-C4' energy: -49.591 flat angles P-C4'-P energy: -30.282 tors. eta vs tors. theta energy: -67.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -689.981630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.981630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.981630 (E_RNA) where: Base-Base interactions energy: -464.033 where: short stacking energy: -207.268 Base-Backbone interact. energy: -0.734 local terms energy: -225.214594 where: bonds (distance) C4'-P energy: -43.112 bonds (distance) P-C4' energy: -41.395 flat angles C4'-P-C4' energy: -42.467 flat angles P-C4'-P energy: -33.407 tors. eta vs tors. theta energy: -64.834 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: 4, replica: 6 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -625.446265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.446265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.446265 (E_RNA) where: Base-Base interactions energy: -420.169 where: short stacking energy: -165.469 Base-Backbone interact. energy: -0.393 local terms energy: -204.884356 where: bonds (distance) C4'-P energy: -39.238 bonds (distance) P-C4' energy: -41.161 flat angles C4'-P-C4' energy: -41.498 flat angles P-C4'-P energy: -29.976 tors. eta vs tors. theta energy: -53.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -603.529315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.529315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.529315 (E_RNA) where: Base-Base interactions energy: -401.587 where: short stacking energy: -163.395 Base-Backbone interact. energy: -0.578 local terms energy: -201.364055 where: bonds (distance) C4'-P energy: -47.794 bonds (distance) P-C4' energy: -37.546 flat angles C4'-P-C4' energy: -44.148 flat angles P-C4'-P energy: -25.691 tors. eta vs tors. theta energy: -46.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -576.562084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.562084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.562084 (E_RNA) where: Base-Base interactions energy: -379.903 where: short stacking energy: -175.923 Base-Backbone interact. energy: 2.780 local terms energy: -199.439929 where: bonds (distance) C4'-P energy: -31.098 bonds (distance) P-C4' energy: -37.827 flat angles C4'-P-C4' energy: -46.928 flat angles P-C4'-P energy: -33.413 tors. eta vs tors. theta energy: -50.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -513.662885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.662885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.662885 (E_RNA) where: Base-Base interactions energy: -340.027 where: short stacking energy: -143.341 Base-Backbone interact. energy: -0.486 local terms energy: -173.149907 where: bonds (distance) C4'-P energy: -40.466 bonds (distance) P-C4' energy: -36.173 flat angles C4'-P-C4' energy: -41.318 flat angles P-C4'-P energy: -11.741 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: 8, replica: 4 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -497.667509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.667509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.667509 (E_RNA) where: Base-Base interactions energy: -317.737 where: short stacking energy: -146.020 Base-Backbone interact. energy: -0.256 local terms energy: -179.674613 where: bonds (distance) C4'-P energy: -34.489 bonds (distance) P-C4' energy: -38.480 flat angles C4'-P-C4' energy: -43.011 flat angles P-C4'-P energy: -23.051 tors. eta vs tors. theta energy: -40.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -223.512651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.512651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.512651 (E_RNA) where: Base-Base interactions energy: -107.526 where: short stacking energy: -54.484 Base-Backbone interact. energy: -1.042 local terms energy: -114.945350 where: bonds (distance) C4'-P energy: -30.569 bonds (distance) P-C4' energy: -36.407 flat angles C4'-P-C4' energy: -24.810 flat angles P-C4'-P energy: -18.121 tors. eta vs tors. theta energy: -5.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -165.671492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.671492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.671492 (E_RNA) where: Base-Base interactions energy: -59.136 where: short stacking energy: -43.871 Base-Backbone interact. energy: 0.061 local terms energy: -106.596696 where: bonds (distance) C4'-P energy: -24.902 bonds (distance) P-C4' energy: -32.320 flat angles C4'-P-C4' energy: -35.474 flat angles P-C4'-P energy: -22.076 tors. eta vs tors. theta energy: 8.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -695.963068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.963068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.963068 (E_RNA) where: Base-Base interactions energy: -467.272 where: short stacking energy: -205.672 Base-Backbone interact. energy: 1.195 local terms energy: -229.886043 where: bonds (distance) C4'-P energy: -45.417 bonds (distance) P-C4' energy: -37.308 flat angles C4'-P-C4' energy: -49.732 flat angles P-C4'-P energy: -33.136 tors. eta vs tors. theta energy: -64.294 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: 389 Temperature: 0.950000 Total energy: -700.133609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.133609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.133609 (E_RNA) where: Base-Base interactions energy: -481.220 where: short stacking energy: -200.099 Base-Backbone interact. energy: -1.281 local terms energy: -217.632005 where: bonds (distance) C4'-P energy: -43.041 bonds (distance) P-C4' energy: -46.322 flat angles C4'-P-C4' energy: -42.803 flat angles P-C4'-P energy: -24.645 tors. eta vs tors. theta energy: -60.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -651.040307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.040307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.040307 (E_RNA) where: Base-Base interactions energy: -439.686 where: short stacking energy: -181.018 Base-Backbone interact. energy: -0.151 local terms energy: -211.203584 where: bonds (distance) C4'-P energy: -40.997 bonds (distance) P-C4' energy: -40.680 flat angles C4'-P-C4' energy: -49.106 flat angles P-C4'-P energy: -24.645 tors. eta vs tors. theta energy: -55.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -599.927208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.927208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.927208 (E_RNA) where: Base-Base interactions energy: -399.727 where: short stacking energy: -181.580 Base-Backbone interact. energy: -0.021 local terms energy: -200.178611 where: bonds (distance) C4'-P energy: -43.774 bonds (distance) P-C4' energy: -34.977 flat angles C4'-P-C4' energy: -43.059 flat angles P-C4'-P energy: -17.451 tors. eta vs tors. theta energy: -60.917 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: 10 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -610.033156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.033156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.033156 (E_RNA) where: Base-Base interactions energy: -411.435 where: short stacking energy: -179.106 Base-Backbone interact. energy: -0.792 local terms energy: -197.806105 where: bonds (distance) C4'-P energy: -44.875 bonds (distance) P-C4' energy: -39.936 flat angles C4'-P-C4' energy: -38.151 flat angles P-C4'-P energy: -24.793 tors. eta vs tors. theta energy: -50.051 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: 9 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -573.333400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.333400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.333400 (E_RNA) where: Base-Base interactions energy: -386.663 where: short stacking energy: -167.111 Base-Backbone interact. energy: -0.229 local terms energy: -186.441210 where: bonds (distance) C4'-P energy: -33.174 bonds (distance) P-C4' energy: -40.038 flat angles C4'-P-C4' energy: -37.311 flat angles P-C4'-P energy: -21.997 tors. eta vs tors. theta energy: -53.921 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: 8 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -478.264538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.264538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.264538 (E_RNA) where: Base-Base interactions energy: -314.003 where: short stacking energy: -145.519 Base-Backbone interact. energy: -0.170 local terms energy: -164.091036 where: bonds (distance) C4'-P energy: -32.230 bonds (distance) P-C4' energy: -36.569 flat angles C4'-P-C4' energy: -36.233 flat angles P-C4'-P energy: -22.040 tors. eta vs tors. theta energy: -37.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -563.031048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.031048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.031048 (E_RNA) where: Base-Base interactions energy: -377.791 where: short stacking energy: -159.355 Base-Backbone interact. energy: -0.772 local terms energy: -184.467928 where: bonds (distance) C4'-P energy: -33.350 bonds (distance) P-C4' energy: -40.758 flat angles C4'-P-C4' energy: -41.398 flat angles P-C4'-P energy: -23.555 tors. eta vs tors. theta energy: -45.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -249.484405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.484405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.484405 (E_RNA) where: Base-Base interactions energy: -128.997 where: short stacking energy: -76.356 Base-Backbone interact. energy: 1.741 local terms energy: -122.228473 where: bonds (distance) C4'-P energy: -27.544 bonds (distance) P-C4' energy: -34.406 flat angles C4'-P-C4' energy: -30.741 flat angles P-C4'-P energy: -25.300 tors. eta vs tors. theta energy: -4.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -192.129756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.129756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.129756 (E_RNA) where: Base-Base interactions energy: -87.948 where: short stacking energy: -76.191 Base-Backbone interact. energy: -1.191 local terms energy: -102.990816 where: bonds (distance) C4'-P energy: -28.787 bonds (distance) P-C4' energy: -30.652 flat angles C4'-P-C4' energy: -18.407 flat angles P-C4'-P energy: -22.462 tors. eta vs tors. theta energy: -2.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -701.392363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.392363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.392363 (E_RNA) where: Base-Base interactions energy: -468.884 where: short stacking energy: -207.951 Base-Backbone interact. energy: -0.025 local terms energy: -232.483406 where: bonds (distance) C4'-P energy: -40.571 bonds (distance) P-C4' energy: -49.164 flat angles C4'-P-C4' energy: -41.791 flat angles P-C4'-P energy: -33.672 tors. eta vs tors. theta energy: -67.285 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: 5 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -708.424835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.424835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.424835 (E_RNA) where: Base-Base interactions energy: -480.626 where: short stacking energy: -209.111 Base-Backbone interact. energy: -0.039 local terms energy: -227.759949 where: bonds (distance) C4'-P energy: -39.530 bonds (distance) P-C4' energy: -43.877 flat angles C4'-P-C4' energy: -43.420 flat angles P-C4'-P energy: -35.040 tors. eta vs tors. theta energy: -65.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -657.481269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.481269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.481269 (E_RNA) where: Base-Base interactions energy: -432.652 where: short stacking energy: -201.786 Base-Backbone interact. energy: -0.005 local terms energy: -224.824003 where: bonds (distance) C4'-P energy: -45.877 bonds (distance) P-C4' energy: -38.058 flat angles C4'-P-C4' energy: -43.646 flat angles P-C4'-P energy: -33.857 tors. eta vs tors. theta energy: -63.386 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: 1 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -639.210109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.210109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.210109 (E_RNA) where: Base-Base interactions energy: -423.749 where: short stacking energy: -183.792 Base-Backbone interact. energy: -0.774 local terms energy: -214.687722 where: bonds (distance) C4'-P energy: -41.239 bonds (distance) P-C4' energy: -43.040 flat angles C4'-P-C4' energy: -40.130 flat angles P-C4'-P energy: -29.068 tors. eta vs tors. theta energy: -61.211 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: 9 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -608.566774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.566774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.566774 (E_RNA) where: Base-Base interactions energy: -404.190 where: short stacking energy: -175.765 Base-Backbone interact. energy: -1.181 local terms energy: -203.194954 where: bonds (distance) C4'-P energy: -32.092 bonds (distance) P-C4' energy: -34.745 flat angles C4'-P-C4' energy: -48.878 flat angles P-C4'-P energy: -31.190 tors. eta vs tors. theta energy: -56.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -571.671944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.671944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.671944 (E_RNA) where: Base-Base interactions energy: -390.741 where: short stacking energy: -153.251 Base-Backbone interact. energy: -0.311 local terms energy: -180.620439 where: bonds (distance) C4'-P energy: -33.011 bonds (distance) P-C4' energy: -38.304 flat angles C4'-P-C4' energy: -39.129 flat angles P-C4'-P energy: -25.918 tors. eta vs tors. theta energy: -44.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -523.055027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.055027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.055027 (E_RNA) where: Base-Base interactions energy: -352.302 where: short stacking energy: -149.304 Base-Backbone interact. energy: -0.669 local terms energy: -170.083738 where: bonds (distance) C4'-P energy: -30.166 bonds (distance) P-C4' energy: -42.519 flat angles C4'-P-C4' energy: -34.808 flat angles P-C4'-P energy: -24.269 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: 8, replica: 8 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -433.432683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.432683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.432683 (E_RNA) where: Base-Base interactions energy: -287.998 where: short stacking energy: -113.320 Base-Backbone interact. energy: 1.973 local terms energy: -147.408053 where: bonds (distance) C4'-P energy: -27.012 bonds (distance) P-C4' energy: -36.270 flat angles C4'-P-C4' energy: -34.337 flat angles P-C4'-P energy: -27.377 tors. eta vs tors. theta energy: -22.413 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: 7 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -265.149440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.149440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.149440 (E_RNA) where: Base-Base interactions energy: -131.192 where: short stacking energy: -81.707 Base-Backbone interact. energy: -0.952 local terms energy: -133.005988 where: bonds (distance) C4'-P energy: -36.959 bonds (distance) P-C4' energy: -35.032 flat angles C4'-P-C4' energy: -36.131 flat angles P-C4'-P energy: -8.624 tors. eta vs tors. theta energy: -16.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -175.589526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.589526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.589526 (E_RNA) where: Base-Base interactions energy: -69.326 where: short stacking energy: -36.655 Base-Backbone interact. energy: -1.387 local terms energy: -104.875932 where: bonds (distance) C4'-P energy: -39.164 bonds (distance) P-C4' energy: -31.628 flat angles C4'-P-C4' energy: -29.806 flat angles P-C4'-P energy: -17.280 tors. eta vs tors. theta energy: 13.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -691.255739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.255739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.255739 (E_RNA) where: Base-Base interactions energy: -463.689 where: short stacking energy: -200.327 Base-Backbone interact. energy: -0.061 local terms energy: -227.505866 where: bonds (distance) C4'-P energy: -44.535 bonds (distance) P-C4' energy: -42.171 flat angles C4'-P-C4' energy: -51.453 flat angles P-C4'-P energy: -30.858 tors. eta vs tors. theta energy: -58.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -697.318855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.318855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.318855 (E_RNA) where: Base-Base interactions energy: -482.043 where: short stacking energy: -217.419 Base-Backbone interact. energy: -0.501 local terms energy: -214.774989 where: bonds (distance) C4'-P energy: -32.426 bonds (distance) P-C4' energy: -38.890 flat angles C4'-P-C4' energy: -47.500 flat angles P-C4'-P energy: -32.470 tors. eta vs tors. theta energy: -63.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -665.177670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.177670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.177670 (E_RNA) where: Base-Base interactions energy: -456.008 where: short stacking energy: -199.021 Base-Backbone interact. energy: -0.220 local terms energy: -208.949277 where: bonds (distance) C4'-P energy: -34.905 bonds (distance) P-C4' energy: -43.087 flat angles C4'-P-C4' energy: -44.771 flat angles P-C4'-P energy: -31.720 tors. eta vs tors. theta energy: -54.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -628.619584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.619584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.619584 (E_RNA) where: Base-Base interactions energy: -417.523 where: short stacking energy: -184.836 Base-Backbone interact. energy: -0.453 local terms energy: -210.643785 where: bonds (distance) C4'-P energy: -36.476 bonds (distance) P-C4' energy: -47.487 flat angles C4'-P-C4' energy: -46.326 flat angles P-C4'-P energy: -25.017 tors. eta vs tors. theta energy: -55.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -617.806635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.806635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.806635 (E_RNA) where: Base-Base interactions energy: -419.203 where: short stacking energy: -181.268 Base-Backbone interact. energy: 0.308 local terms energy: -198.911379 where: bonds (distance) C4'-P energy: -36.976 bonds (distance) P-C4' energy: -39.574 flat angles C4'-P-C4' energy: -45.362 flat angles P-C4'-P energy: -23.168 tors. eta vs tors. theta energy: -53.831 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: 10 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -579.876722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.876722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.876722 (E_RNA) where: Base-Base interactions energy: -404.427 where: short stacking energy: -172.655 Base-Backbone interact. energy: -0.423 local terms energy: -175.026391 where: bonds (distance) C4'-P energy: -24.692 bonds (distance) P-C4' energy: -44.732 flat angles C4'-P-C4' energy: -32.476 flat angles P-C4'-P energy: -27.935 tors. eta vs tors. theta energy: -45.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -526.411637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.411637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.411637 (E_RNA) where: Base-Base interactions energy: -333.140 where: short stacking energy: -139.121 Base-Backbone interact. energy: -0.269 local terms energy: -193.003144 where: bonds (distance) C4'-P energy: -40.636 bonds (distance) P-C4' energy: -40.010 flat angles C4'-P-C4' energy: -39.091 flat angles P-C4'-P energy: -31.526 tors. eta vs tors. theta energy: -41.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -428.748904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.748904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.748904 (E_RNA) where: Base-Base interactions energy: -270.555 where: short stacking energy: -115.077 Base-Backbone interact. energy: 1.747 local terms energy: -159.941471 where: bonds (distance) C4'-P energy: -34.719 bonds (distance) P-C4' energy: -38.207 flat angles C4'-P-C4' energy: -41.729 flat angles P-C4'-P energy: -9.522 tors. eta vs tors. theta energy: -35.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -265.809307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.809307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.809307 (E_RNA) where: Base-Base interactions energy: -148.852 where: short stacking energy: -82.607 Base-Backbone interact. energy: 2.513 local terms energy: -119.470152 where: bonds (distance) C4'-P energy: -30.466 bonds (distance) P-C4' energy: -38.837 flat angles C4'-P-C4' energy: -31.880 flat angles P-C4'-P energy: -13.828 tors. eta vs tors. theta energy: -4.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -192.231634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.231634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.231634 (E_RNA) where: Base-Base interactions energy: -85.605 where: short stacking energy: -68.430 Base-Backbone interact. energy: -0.468 local terms energy: -106.159139 where: bonds (distance) C4'-P energy: -34.372 bonds (distance) P-C4' energy: -29.703 flat angles C4'-P-C4' energy: -29.308 flat angles P-C4'-P energy: -17.966 tors. eta vs tors. theta energy: 5.191 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: 5 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -729.765102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.765102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.765102 (E_RNA) where: Base-Base interactions energy: -499.300 where: short stacking energy: -212.580 Base-Backbone interact. energy: -0.958 local terms energy: -229.506825 where: bonds (distance) C4'-P energy: -36.024 bonds (distance) P-C4' energy: -43.100 flat angles C4'-P-C4' energy: -48.960 flat angles P-C4'-P energy: -36.557 tors. eta vs tors. theta energy: -64.866 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: 2, replica: 3 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -679.558316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.558316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.558316 (E_RNA) where: Base-Base interactions energy: -457.783 where: short stacking energy: -201.299 Base-Backbone interact. energy: -0.262 local terms energy: -221.513966 where: bonds (distance) C4'-P energy: -43.795 bonds (distance) P-C4' energy: -45.507 flat angles C4'-P-C4' energy: -45.760 flat angles P-C4'-P energy: -22.744 tors. eta vs tors. theta energy: -63.709 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: 1 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -671.842222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.842222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.842222 (E_RNA) where: Base-Base interactions energy: -449.301 where: short stacking energy: -214.797 Base-Backbone interact. energy: -1.718 local terms energy: -220.823119 where: bonds (distance) C4'-P energy: -40.192 bonds (distance) P-C4' energy: -48.335 flat angles C4'-P-C4' energy: -39.677 flat angles P-C4'-P energy: -30.846 tors. eta vs tors. theta energy: -61.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -640.153407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.153407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.153407 (E_RNA) where: Base-Base interactions energy: -427.912 where: short stacking energy: -184.102 Base-Backbone interact. energy: -0.264 local terms energy: -211.976639 where: bonds (distance) C4'-P energy: -44.427 bonds (distance) P-C4' energy: -43.838 flat angles C4'-P-C4' energy: -44.560 flat angles P-C4'-P energy: -22.319 tors. eta vs tors. theta energy: -56.832 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: 5, replica: 9 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -616.889926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.889926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.889926 (E_RNA) where: Base-Base interactions energy: -405.139 where: short stacking energy: -182.440 Base-Backbone interact. energy: -0.095 local terms energy: -211.656105 where: bonds (distance) C4'-P energy: -44.575 bonds (distance) P-C4' energy: -44.692 flat angles C4'-P-C4' energy: -42.026 flat angles P-C4'-P energy: -28.299 tors. eta vs tors. theta energy: -52.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -592.545721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.545721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.545721 (E_RNA) where: Base-Base interactions energy: -415.456 where: short stacking energy: -167.406 Base-Backbone interact. energy: -0.552 local terms energy: -176.538142 where: bonds (distance) C4'-P energy: -31.499 bonds (distance) P-C4' energy: -33.986 flat angles C4'-P-C4' energy: -42.018 flat angles P-C4'-P energy: -20.711 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: 7, replica: 4 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -504.250812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.250812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.250812 (E_RNA) where: Base-Base interactions energy: -326.338 where: short stacking energy: -131.849 Base-Backbone interact. energy: -0.196 local terms energy: -177.717147 where: bonds (distance) C4'-P energy: -31.140 bonds (distance) P-C4' energy: -44.096 flat angles C4'-P-C4' energy: -39.437 flat angles P-C4'-P energy: -24.699 tors. eta vs tors. theta energy: -38.345 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: 8 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -432.561736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.561736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.561736 (E_RNA) where: Base-Base interactions energy: -281.916 where: short stacking energy: -123.832 Base-Backbone interact. energy: 0.395 local terms energy: -151.039938 where: bonds (distance) C4'-P energy: -32.006 bonds (distance) P-C4' energy: -35.671 flat angles C4'-P-C4' energy: -33.373 flat angles P-C4'-P energy: -26.546 tors. eta vs tors. theta energy: -23.443 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: 2 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -211.434393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.434393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.434393 (E_RNA) where: Base-Base interactions energy: -95.406 where: short stacking energy: -59.864 Base-Backbone interact. energy: -0.194 local terms energy: -115.834772 where: bonds (distance) C4'-P energy: -32.459 bonds (distance) P-C4' energy: -44.284 flat angles C4'-P-C4' energy: -26.979 flat angles P-C4'-P energy: -18.952 tors. eta vs tors. theta energy: 6.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -232.382709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.382709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.382709 (E_RNA) where: Base-Base interactions energy: -109.667 where: short stacking energy: -63.237 Base-Backbone interact. energy: -0.074 local terms energy: -122.642476 where: bonds (distance) C4'-P energy: -26.806 bonds (distance) P-C4' energy: -29.424 flat angles C4'-P-C4' energy: -40.351 flat angles P-C4'-P energy: -24.868 tors. eta vs tors. theta energy: -1.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -721.746681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.746681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.746681 (E_RNA) where: Base-Base interactions energy: -486.079 where: short stacking energy: -221.490 Base-Backbone interact. energy: -1.018 local terms energy: -234.648925 where: bonds (distance) C4'-P energy: -49.150 bonds (distance) P-C4' energy: -40.456 flat angles C4'-P-C4' energy: -43.774 flat angles P-C4'-P energy: -35.473 tors. eta vs tors. theta energy: -65.796 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: 3 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -663.398126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.398126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.398126 (E_RNA) where: Base-Base interactions energy: -435.957 where: short stacking energy: -189.612 Base-Backbone interact. energy: -0.872 local terms energy: -226.568643 where: bonds (distance) C4'-P energy: -42.895 bonds (distance) P-C4' energy: -44.346 flat angles C4'-P-C4' energy: -47.566 flat angles P-C4'-P energy: -36.064 tors. eta vs tors. theta energy: -55.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -657.292609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.292609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.292609 (E_RNA) where: Base-Base interactions energy: -451.186 where: short stacking energy: -196.658 Base-Backbone interact. energy: -0.115 local terms energy: -205.991692 where: bonds (distance) C4'-P energy: -37.346 bonds (distance) P-C4' energy: -35.724 flat angles C4'-P-C4' energy: -46.484 flat angles P-C4'-P energy: -33.085 tors. eta vs tors. theta energy: -53.353 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: 4, replica: 9 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -663.320737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.320737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.320737 (E_RNA) where: Base-Base interactions energy: -458.199 where: short stacking energy: -187.046 Base-Backbone interact. energy: -0.821 local terms energy: -204.300843 where: bonds (distance) C4'-P energy: -31.481 bonds (distance) P-C4' energy: -38.182 flat angles C4'-P-C4' energy: -45.107 flat angles P-C4'-P energy: -32.991 tors. eta vs tors. theta energy: -56.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -597.750445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.750445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.750445 (E_RNA) where: Base-Base interactions energy: -403.997 where: short stacking energy: -173.476 Base-Backbone interact. energy: -0.638 local terms energy: -193.115215 where: bonds (distance) C4'-P energy: -27.875 bonds (distance) P-C4' energy: -39.934 flat angles C4'-P-C4' energy: -49.547 flat angles P-C4'-P energy: -23.815 tors. eta vs tors. theta energy: -51.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -597.138953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.138953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.138953 (E_RNA) where: Base-Base interactions energy: -406.540 where: short stacking energy: -185.506 Base-Backbone interact. energy: -0.077 local terms energy: -190.521860 where: bonds (distance) C4'-P energy: -31.619 bonds (distance) P-C4' energy: -41.059 flat angles C4'-P-C4' energy: -40.601 flat angles P-C4'-P energy: -22.591 tors. eta vs tors. theta energy: -54.652 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: 4 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -531.705194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.705194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.705194 (E_RNA) where: Base-Base interactions energy: -348.078 where: short stacking energy: -159.479 Base-Backbone interact. energy: -0.548 local terms energy: -183.078985 where: bonds (distance) C4'-P energy: -37.467 bonds (distance) P-C4' energy: -29.957 flat angles C4'-P-C4' energy: -39.928 flat angles P-C4'-P energy: -29.600 tors. eta vs tors. theta energy: -46.127 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: 8 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -364.278166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.278166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.278166 (E_RNA) where: Base-Base interactions energy: -208.765 where: short stacking energy: -96.474 Base-Backbone interact. energy: -0.780 local terms energy: -154.733101 where: bonds (distance) C4'-P energy: -41.865 bonds (distance) P-C4' energy: -30.489 flat angles C4'-P-C4' energy: -32.588 flat angles P-C4'-P energy: -24.737 tors. eta vs tors. theta energy: -25.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -229.778805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.778805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.778805 (E_RNA) where: Base-Base interactions energy: -91.894 where: short stacking energy: -67.251 Base-Backbone interact. energy: -0.343 local terms energy: -137.541905 where: bonds (distance) C4'-P energy: -42.979 bonds (distance) P-C4' energy: -45.325 flat angles C4'-P-C4' energy: -34.861 flat angles P-C4'-P energy: -14.745 tors. eta vs tors. theta energy: 0.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -223.553144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.553144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.553144 (E_RNA) where: Base-Base interactions energy: -100.117 where: short stacking energy: -56.417 Base-Backbone interact. energy: 1.522 local terms energy: -124.957366 where: bonds (distance) C4'-P energy: -42.483 bonds (distance) P-C4' energy: -37.139 flat angles C4'-P-C4' energy: -36.374 flat angles P-C4'-P energy: -15.665 tors. eta vs tors. theta energy: 6.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -719.964373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.964373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.964373 (E_RNA) where: Base-Base interactions energy: -472.784 where: short stacking energy: -206.313 Base-Backbone interact. energy: -0.347 local terms energy: -246.833686 where: bonds (distance) C4'-P energy: -49.306 bonds (distance) P-C4' energy: -45.724 flat angles C4'-P-C4' energy: -48.949 flat angles P-C4'-P energy: -35.629 tors. eta vs tors. theta energy: -67.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -692.312675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.312675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.312675 (E_RNA) where: Base-Base interactions energy: -469.655 where: short stacking energy: -209.362 Base-Backbone interact. energy: -0.053 local terms energy: -222.604331 where: bonds (distance) C4'-P energy: -35.963 bonds (distance) P-C4' energy: -38.131 flat angles C4'-P-C4' energy: -49.323 flat angles P-C4'-P energy: -34.609 tors. eta vs tors. theta energy: -64.579 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: 9 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -705.680616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.680616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.680616 (E_RNA) where: Base-Base interactions energy: -495.075 where: short stacking energy: -199.719 Base-Backbone interact. energy: 0.096 local terms energy: -210.701987 where: bonds (distance) C4'-P energy: -40.910 bonds (distance) P-C4' energy: -35.850 flat angles C4'-P-C4' energy: -48.017 flat angles P-C4'-P energy: -25.665 tors. eta vs tors. theta energy: -60.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -651.795418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.795418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.795418 (E_RNA) where: Base-Base interactions energy: -456.630 where: short stacking energy: -206.567 Base-Backbone interact. energy: -0.431 local terms energy: -194.735027 where: bonds (distance) C4'-P energy: -32.282 bonds (distance) P-C4' energy: -33.157 flat angles C4'-P-C4' energy: -44.039 flat angles P-C4'-P energy: -26.294 tors. eta vs tors. theta energy: -58.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -596.341810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.341810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.341810 (E_RNA) where: Base-Base interactions energy: -399.353 where: short stacking energy: -182.582 Base-Backbone interact. energy: 2.840 local terms energy: -199.828354 where: bonds (distance) C4'-P energy: -38.283 bonds (distance) P-C4' energy: -33.088 flat angles C4'-P-C4' energy: -41.298 flat angles P-C4'-P energy: -31.183 tors. eta vs tors. theta energy: -55.976 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: 6 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -579.241049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.241049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.241049 (E_RNA) where: Base-Base interactions energy: -385.057 where: short stacking energy: -159.304 Base-Backbone interact. energy: -0.252 local terms energy: -193.931751 where: bonds (distance) C4'-P energy: -40.968 bonds (distance) P-C4' energy: -28.405 flat angles C4'-P-C4' energy: -46.158 flat angles P-C4'-P energy: -23.546 tors. eta vs tors. theta energy: -54.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -505.904616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.904616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.904616 (E_RNA) where: Base-Base interactions energy: -331.484 where: short stacking energy: -146.991 Base-Backbone interact. energy: -0.156 local terms energy: -174.264895 where: bonds (distance) C4'-P energy: -36.681 bonds (distance) P-C4' energy: -39.296 flat angles C4'-P-C4' energy: -40.714 flat angles P-C4'-P energy: -17.496 tors. eta vs tors. theta energy: -40.077 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: 8 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -379.889611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.889611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.889611 (E_RNA) where: Base-Base interactions energy: -232.103 where: short stacking energy: -104.046 Base-Backbone interact. energy: 0.756 local terms energy: -148.542025 where: bonds (distance) C4'-P energy: -29.164 bonds (distance) P-C4' energy: -33.249 flat angles C4'-P-C4' energy: -44.674 flat angles P-C4'-P energy: -27.110 tors. eta vs tors. theta energy: -14.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -204.022976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.022976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.022976 (E_RNA) where: Base-Base interactions energy: -65.659 where: short stacking energy: -48.987 Base-Backbone interact. energy: 0.551 local terms energy: -138.914825 where: bonds (distance) C4'-P energy: -35.474 bonds (distance) P-C4' energy: -43.724 flat angles C4'-P-C4' energy: -31.311 flat angles P-C4'-P energy: -25.088 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: 10, replica: 2 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -185.349018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.349018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.349018 (E_RNA) where: Base-Base interactions energy: -81.123 where: short stacking energy: -70.906 Base-Backbone interact. energy: -1.727 local terms energy: -102.499646 where: bonds (distance) C4'-P energy: -32.123 bonds (distance) P-C4' energy: -36.149 flat angles C4'-P-C4' energy: -30.024 flat angles P-C4'-P energy: -1.493 tors. eta vs tors. theta energy: -2.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -730.686727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.686727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.686727 (E_RNA) where: Base-Base interactions energy: -494.574 where: short stacking energy: -218.625 Base-Backbone interact. energy: -0.357 local terms energy: -235.755766 where: bonds (distance) C4'-P energy: -44.436 bonds (distance) P-C4' energy: -39.221 flat angles C4'-P-C4' energy: -48.779 flat angles P-C4'-P energy: -34.862 tors. eta vs tors. theta energy: -68.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -704.135497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.135497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.135497 (E_RNA) where: Base-Base interactions energy: -473.487 where: short stacking energy: -210.653 Base-Backbone interact. energy: -0.474 local terms energy: -230.174589 where: bonds (distance) C4'-P energy: -41.144 bonds (distance) P-C4' energy: -39.510 flat angles C4'-P-C4' energy: -45.796 flat angles P-C4'-P energy: -37.727 tors. eta vs tors. theta energy: -65.998 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: 3 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -679.393582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.393582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.393582 (E_RNA) where: Base-Base interactions energy: -460.025 where: short stacking energy: -202.772 Base-Backbone interact. energy: -0.731 local terms energy: -218.637463 where: bonds (distance) C4'-P energy: -41.996 bonds (distance) P-C4' energy: -43.383 flat angles C4'-P-C4' energy: -45.406 flat angles P-C4'-P energy: -30.486 tors. eta vs tors. theta energy: -57.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -629.825623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.825623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.825623 (E_RNA) where: Base-Base interactions energy: -425.503 where: short stacking energy: -193.980 Base-Backbone interact. energy: -0.387 local terms energy: -203.935566 where: bonds (distance) C4'-P energy: -36.525 bonds (distance) P-C4' energy: -35.272 flat angles C4'-P-C4' energy: -40.315 flat angles P-C4'-P energy: -36.299 tors. eta vs tors. theta energy: -55.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -630.256253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.256253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.256253 (E_RNA) where: Base-Base interactions energy: -432.037 where: short stacking energy: -182.586 Base-Backbone interact. energy: 0.824 local terms energy: -199.043658 where: bonds (distance) C4'-P energy: -39.257 bonds (distance) P-C4' energy: -40.783 flat angles C4'-P-C4' energy: -43.586 flat angles P-C4'-P energy: -20.491 tors. eta vs tors. theta energy: -54.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -529.351962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.351962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.351962 (E_RNA) where: Base-Base interactions energy: -353.208 where: short stacking energy: -143.131 Base-Backbone interact. energy: -2.036 local terms energy: -174.108124 where: bonds (distance) C4'-P energy: -35.916 bonds (distance) P-C4' energy: -38.468 flat angles C4'-P-C4' energy: -35.189 flat angles P-C4'-P energy: -23.246 tors. eta vs tors. theta energy: -41.289 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: 6 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -569.357098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.357098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.357098 (E_RNA) where: Base-Base interactions energy: -389.970 where: short stacking energy: -170.520 Base-Backbone interact. energy: -0.211 local terms energy: -179.176155 where: bonds (distance) C4'-P energy: -31.022 bonds (distance) P-C4' energy: -35.032 flat angles C4'-P-C4' energy: -34.778 flat angles P-C4'-P energy: -24.330 tors. eta vs tors. theta energy: -54.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -372.434314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.434314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.434314 (E_RNA) where: Base-Base interactions energy: -244.808 where: short stacking energy: -107.217 Base-Backbone interact. energy: 4.686 local terms energy: -132.312690 where: bonds (distance) C4'-P energy: -29.970 bonds (distance) P-C4' energy: -34.370 flat angles C4'-P-C4' energy: -33.116 flat angles P-C4'-P energy: -19.914 tors. eta vs tors. theta energy: -14.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -198.118213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.118213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.118213 (E_RNA) where: Base-Base interactions energy: -82.650 where: short stacking energy: -62.865 Base-Backbone interact. energy: -0.317 local terms energy: -115.151648 where: bonds (distance) C4'-P energy: -35.295 bonds (distance) P-C4' energy: -36.229 flat angles C4'-P-C4' energy: -32.616 flat angles P-C4'-P energy: -14.220 tors. eta vs tors. theta energy: 3.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -183.901225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.901225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.901225 (E_RNA) where: Base-Base interactions energy: -66.287 where: short stacking energy: -50.010 Base-Backbone interact. energy: -1.410 local terms energy: -116.204226 where: bonds (distance) C4'-P energy: -34.462 bonds (distance) P-C4' energy: -38.965 flat angles C4'-P-C4' energy: -31.385 flat angles P-C4'-P energy: -10.111 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: 1, replica: 5 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -734.497273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.497273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.497273 (E_RNA) where: Base-Base interactions energy: -497.958 where: short stacking energy: -219.134 Base-Backbone interact. energy: -0.356 local terms energy: -236.183692 where: bonds (distance) C4'-P energy: -44.610 bonds (distance) P-C4' energy: -37.653 flat angles C4'-P-C4' energy: -48.892 flat angles P-C4'-P energy: -36.328 tors. eta vs tors. theta energy: -68.700 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: 396 Temperature: 0.950000 Total energy: -707.495608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.495608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.495608 (E_RNA) where: Base-Base interactions energy: -487.611 where: short stacking energy: -210.741 Base-Backbone interact. energy: -0.676 local terms energy: -219.208836 where: bonds (distance) C4'-P energy: -36.387 bonds (distance) P-C4' energy: -42.060 flat angles C4'-P-C4' energy: -45.947 flat angles P-C4'-P energy: -31.726 tors. eta vs tors. theta energy: -63.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -681.159003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.159003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.159003 (E_RNA) where: Base-Base interactions energy: -453.253 where: short stacking energy: -199.624 Base-Backbone interact. energy: -0.111 local terms energy: -227.794685 where: bonds (distance) C4'-P energy: -37.590 bonds (distance) P-C4' energy: -43.806 flat angles C4'-P-C4' energy: -46.187 flat angles P-C4'-P energy: -33.087 tors. eta vs tors. theta energy: -67.125 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: 3 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -657.774726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.774726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.774726 (E_RNA) where: Base-Base interactions energy: -446.981 where: short stacking energy: -199.291 Base-Backbone interact. energy: -0.172 local terms energy: -210.621201 where: bonds (distance) C4'-P energy: -39.459 bonds (distance) P-C4' energy: -34.258 flat angles C4'-P-C4' energy: -47.514 flat angles P-C4'-P energy: -28.991 tors. eta vs tors. theta energy: -60.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -621.243683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.243683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.243683 (E_RNA) where: Base-Base interactions energy: -424.366 where: short stacking energy: -199.675 Base-Backbone interact. energy: -1.175 local terms energy: -195.702660 where: bonds (distance) C4'-P energy: -39.025 bonds (distance) P-C4' energy: -33.980 flat angles C4'-P-C4' energy: -36.697 flat angles P-C4'-P energy: -25.559 tors. eta vs tors. theta energy: -60.442 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: 4 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -557.370130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.370130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.370130 (E_RNA) where: Base-Base interactions energy: -363.300 where: short stacking energy: -156.613 Base-Backbone interact. energy: -0.304 local terms energy: -193.765734 where: bonds (distance) C4'-P energy: -37.405 bonds (distance) P-C4' energy: -33.488 flat angles C4'-P-C4' energy: -46.646 flat angles P-C4'-P energy: -29.374 tors. eta vs tors. theta energy: -46.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -563.861799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.861799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.861799 (E_RNA) where: Base-Base interactions energy: -377.654 where: short stacking energy: -151.828 Base-Backbone interact. energy: -0.155 local terms energy: -186.051994 where: bonds (distance) C4'-P energy: -35.145 bonds (distance) P-C4' energy: -38.255 flat angles C4'-P-C4' energy: -39.169 flat angles P-C4'-P energy: -28.506 tors. eta vs tors. theta energy: -44.976 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: 8 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -377.856909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.856909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.856909 (E_RNA) where: Base-Base interactions energy: -239.791 where: short stacking energy: -104.982 Base-Backbone interact. energy: -0.898 local terms energy: -137.168298 where: bonds (distance) C4'-P energy: -24.204 bonds (distance) P-C4' energy: -30.260 flat angles C4'-P-C4' energy: -28.584 flat angles P-C4'-P energy: -29.034 tors. eta vs tors. theta energy: -25.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -187.714479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.714479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.714479 (E_RNA) where: Base-Base interactions energy: -59.779 where: short stacking energy: -45.501 Base-Backbone interact. energy: -0.871 local terms energy: -127.065294 where: bonds (distance) C4'-P energy: -35.974 bonds (distance) P-C4' energy: -40.851 flat angles C4'-P-C4' energy: -32.923 flat angles P-C4'-P energy: -25.963 tors. eta vs tors. theta energy: 8.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -182.603414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.603414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.603414 (E_RNA) where: Base-Base interactions energy: -71.302 where: short stacking energy: -65.170 Base-Backbone interact. energy: -0.171 local terms energy: -111.130133 where: bonds (distance) C4'-P energy: -28.520 bonds (distance) P-C4' energy: -30.482 flat angles C4'-P-C4' energy: -34.767 flat angles P-C4'-P energy: -18.958 tors. eta vs tors. theta energy: 1.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -719.951065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.951065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.951065 (E_RNA) where: Base-Base interactions energy: -498.701 where: short stacking energy: -214.247 Base-Backbone interact. energy: -0.229 local terms energy: -221.021103 where: bonds (distance) C4'-P energy: -39.685 bonds (distance) P-C4' energy: -40.349 flat angles C4'-P-C4' energy: -43.146 flat angles P-C4'-P energy: -35.094 tors. eta vs tors. theta energy: -62.747 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: 397 Temperature: 0.950000 Total energy: -708.992346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.992346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.992346 (E_RNA) where: Base-Base interactions energy: -486.687 where: short stacking energy: -192.102 Base-Backbone interact. energy: -0.291 local terms energy: -222.013744 where: bonds (distance) C4'-P energy: -46.738 bonds (distance) P-C4' energy: -36.547 flat angles C4'-P-C4' energy: -49.292 flat angles P-C4'-P energy: -23.341 tors. eta vs tors. theta energy: -66.096 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: 10 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -674.408682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.408682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.408682 (E_RNA) where: Base-Base interactions energy: -459.210 where: short stacking energy: -201.825 Base-Backbone interact. energy: 1.586 local terms energy: -216.784717 where: bonds (distance) C4'-P energy: -36.806 bonds (distance) P-C4' energy: -45.698 flat angles C4'-P-C4' energy: -41.120 flat angles P-C4'-P energy: -31.718 tors. eta vs tors. theta energy: -61.442 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: 1 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -599.710388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.710388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.710388 (E_RNA) where: Base-Base interactions energy: -409.727 where: short stacking energy: -182.465 Base-Backbone interact. energy: -1.949 local terms energy: -188.034662 where: bonds (distance) C4'-P energy: -32.388 bonds (distance) P-C4' energy: -38.119 flat angles C4'-P-C4' energy: -40.387 flat angles P-C4'-P energy: -30.768 tors. eta vs tors. theta energy: -46.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -645.026926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.026926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.026926 (E_RNA) where: Base-Base interactions energy: -443.647 where: short stacking energy: -186.452 Base-Backbone interact. energy: -0.846 local terms energy: -200.534099 where: bonds (distance) C4'-P energy: -43.839 bonds (distance) P-C4' energy: -40.028 flat angles C4'-P-C4' energy: -37.945 flat angles P-C4'-P energy: -24.711 tors. eta vs tors. theta energy: -54.012 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: 6 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -581.180475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.180475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.180475 (E_RNA) where: Base-Base interactions energy: -370.734 where: short stacking energy: -161.017 Base-Backbone interact. energy: -0.273 local terms energy: -210.173155 where: bonds (distance) C4'-P energy: -38.616 bonds (distance) P-C4' energy: -32.551 flat angles C4'-P-C4' energy: -47.864 flat angles P-C4'-P energy: -40.381 tors. eta vs tors. theta energy: -50.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -531.598913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.598913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.598913 (E_RNA) where: Base-Base interactions energy: -360.736 where: short stacking energy: -158.527 Base-Backbone interact. energy: -0.127 local terms energy: -170.736171 where: bonds (distance) C4'-P energy: -26.054 bonds (distance) P-C4' energy: -32.476 flat angles C4'-P-C4' energy: -42.502 flat angles P-C4'-P energy: -26.098 tors. eta vs tors. theta energy: -43.607 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: 397 Temperature: 1.250000 Total energy: -373.569422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.569422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.569422 (E_RNA) where: Base-Base interactions energy: -233.155 where: short stacking energy: -112.552 Base-Backbone interact. energy: -0.656 local terms energy: -139.758173 where: bonds (distance) C4'-P energy: -38.251 bonds (distance) P-C4' energy: -35.497 flat angles C4'-P-C4' energy: -36.025 flat angles P-C4'-P energy: -16.565 tors. eta vs tors. theta energy: -13.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -183.974997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.974997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.974997 (E_RNA) where: Base-Base interactions energy: -76.606 where: short stacking energy: -57.999 Base-Backbone interact. energy: -0.157 local terms energy: -107.212151 where: bonds (distance) C4'-P energy: -37.091 bonds (distance) P-C4' energy: -33.137 flat angles C4'-P-C4' energy: -28.505 flat angles P-C4'-P energy: -9.291 tors. eta vs tors. theta energy: 0.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -170.507034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.507034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.507034 (E_RNA) where: Base-Base interactions energy: -57.173 where: short stacking energy: -52.752 Base-Backbone interact. energy: 2.835 local terms energy: -116.169592 where: bonds (distance) C4'-P energy: -35.750 bonds (distance) P-C4' energy: -35.947 flat angles C4'-P-C4' energy: -27.339 flat angles P-C4'-P energy: -17.432 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: 5 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -714.014587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.014587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.014587 (E_RNA) where: Base-Base interactions energy: -488.891 where: short stacking energy: -198.626 Base-Backbone interact. energy: -0.454 local terms energy: -224.669327 where: bonds (distance) C4'-P energy: -39.891 bonds (distance) P-C4' energy: -46.586 flat angles C4'-P-C4' energy: -46.936 flat angles P-C4'-P energy: -29.796 tors. eta vs tors. theta energy: -61.461 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: 9 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -709.710547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.710547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.710547 (E_RNA) where: Base-Base interactions energy: -495.682 where: short stacking energy: -204.152 Base-Backbone interact. energy: -0.521 local terms energy: -213.507307 where: bonds (distance) C4'-P energy: -43.574 bonds (distance) P-C4' energy: -35.200 flat angles C4'-P-C4' energy: -38.937 flat angles P-C4'-P energy: -33.221 tors. eta vs tors. theta energy: -62.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -654.629168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.629168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.629168 (E_RNA) where: Base-Base interactions energy: -435.469 where: short stacking energy: -184.341 Base-Backbone interact. energy: -0.451 local terms energy: -218.709986 where: bonds (distance) C4'-P energy: -39.184 bonds (distance) P-C4' energy: -44.251 flat angles C4'-P-C4' energy: -49.181 flat angles P-C4'-P energy: -33.534 tors. eta vs tors. theta energy: -52.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -623.701613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.701613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.701613 (E_RNA) where: Base-Base interactions energy: -429.740 where: short stacking energy: -183.525 Base-Backbone interact. energy: 0.600 local terms energy: -194.561394 where: bonds (distance) C4'-P energy: -31.977 bonds (distance) P-C4' energy: -38.206 flat angles C4'-P-C4' energy: -44.914 flat angles P-C4'-P energy: -28.520 tors. eta vs tors. theta energy: -50.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -635.988497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.988497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.988497 (E_RNA) where: Base-Base interactions energy: -436.933 where: short stacking energy: -193.322 Base-Backbone interact. energy: 0.078 local terms energy: -199.133146 where: bonds (distance) C4'-P energy: -33.178 bonds (distance) P-C4' energy: -33.153 flat angles C4'-P-C4' energy: -42.422 flat angles P-C4'-P energy: -33.023 tors. eta vs tors. theta energy: -57.357 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: 398 Temperature: 1.150000 Total energy: -603.381281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.381281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.381281 (E_RNA) where: Base-Base interactions energy: -404.601 where: short stacking energy: -176.096 Base-Backbone interact. energy: -0.090 local terms energy: -198.691138 where: bonds (distance) C4'-P energy: -36.961 bonds (distance) P-C4' energy: -45.030 flat angles C4'-P-C4' energy: -41.114 flat angles P-C4'-P energy: -30.633 tors. eta vs tors. theta energy: -44.953 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: 4 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -581.161015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.161015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.161015 (E_RNA) where: Base-Base interactions energy: -389.869 where: short stacking energy: -175.121 Base-Backbone interact. energy: -0.835 local terms energy: -190.456855 where: bonds (distance) C4'-P energy: -34.942 bonds (distance) P-C4' energy: -37.221 flat angles C4'-P-C4' energy: -41.297 flat angles P-C4'-P energy: -26.207 tors. eta vs tors. theta energy: -50.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -319.641677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.641677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.641677 (E_RNA) where: Base-Base interactions energy: -184.357 where: short stacking energy: -83.080 Base-Backbone interact. energy: 1.040 local terms energy: -136.324719 where: bonds (distance) C4'-P energy: -34.524 bonds (distance) P-C4' energy: -39.523 flat angles C4'-P-C4' energy: -34.014 flat angles P-C4'-P energy: -21.883 tors. eta vs tors. theta energy: -6.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -195.713219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.713219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.713219 (E_RNA) where: Base-Base interactions energy: -74.678 where: short stacking energy: -64.716 Base-Backbone interact. energy: 1.133 local terms energy: -122.168012 where: bonds (distance) C4'-P energy: -33.731 bonds (distance) P-C4' energy: -38.913 flat angles C4'-P-C4' energy: -25.192 flat angles P-C4'-P energy: -15.134 tors. eta vs tors. theta energy: -9.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -186.730021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.730021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.730021 (E_RNA) where: Base-Base interactions energy: -61.532 where: short stacking energy: -53.028 Base-Backbone interact. energy: -0.420 local terms energy: -124.777454 where: bonds (distance) C4'-P energy: -43.664 bonds (distance) P-C4' energy: -36.404 flat angles C4'-P-C4' energy: -25.718 flat angles P-C4'-P energy: -19.354 tors. eta vs tors. theta energy: 0.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -718.304936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.304936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.304936 (E_RNA) where: Base-Base interactions energy: -487.829 where: short stacking energy: -210.789 Base-Backbone interact. energy: -1.150 local terms energy: -229.326652 where: bonds (distance) C4'-P energy: -38.417 bonds (distance) P-C4' energy: -44.919 flat angles C4'-P-C4' energy: -45.979 flat angles P-C4'-P energy: -32.527 tors. eta vs tors. theta energy: -67.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -668.744907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.744907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.744907 (E_RNA) where: Base-Base interactions energy: -443.862 where: short stacking energy: -191.557 Base-Backbone interact. energy: -0.043 local terms energy: -224.839026 where: bonds (distance) C4'-P energy: -42.212 bonds (distance) P-C4' energy: -42.337 flat angles C4'-P-C4' energy: -45.900 flat angles P-C4'-P energy: -32.621 tors. eta vs tors. theta energy: -61.768 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: 9 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -689.141563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.141563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.141563 (E_RNA) where: Base-Base interactions energy: -471.509 where: short stacking energy: -196.806 Base-Backbone interact. energy: -0.025 local terms energy: -217.606639 where: bonds (distance) C4'-P energy: -43.135 bonds (distance) P-C4' energy: -37.953 flat angles C4'-P-C4' energy: -45.208 flat angles P-C4'-P energy: -25.830 tors. eta vs tors. theta energy: -65.481 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: 3 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -623.232285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.232285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.232285 (E_RNA) where: Base-Base interactions energy: -426.575 where: short stacking energy: -173.395 Base-Backbone interact. energy: 0.206 local terms energy: -196.863435 where: bonds (distance) C4'-P energy: -34.871 bonds (distance) P-C4' energy: -35.942 flat angles C4'-P-C4' energy: -45.966 flat angles P-C4'-P energy: -25.100 tors. eta vs tors. theta energy: -54.984 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: 5, replica: 1 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -614.447239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.447239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.447239 (E_RNA) where: Base-Base interactions energy: -410.479 where: short stacking energy: -178.362 Base-Backbone interact. energy: -0.032 local terms energy: -203.936091 where: bonds (distance) C4'-P energy: -36.371 bonds (distance) P-C4' energy: -37.522 flat angles C4'-P-C4' energy: -34.899 flat angles P-C4'-P energy: -37.794 tors. eta vs tors. theta energy: -57.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -589.543073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.543073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.543073 (E_RNA) where: Base-Base interactions energy: -399.687 where: short stacking energy: -162.147 Base-Backbone interact. energy: -0.794 local terms energy: -189.061797 where: bonds (distance) C4'-P energy: -37.524 bonds (distance) P-C4' energy: -38.395 flat angles C4'-P-C4' energy: -35.116 flat angles P-C4'-P energy: -30.101 tors. eta vs tors. theta energy: -47.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -584.714958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.714958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.714958 (E_RNA) where: Base-Base interactions energy: -379.280 where: short stacking energy: -177.023 Base-Backbone interact. energy: -0.013 local terms energy: -205.422166 where: bonds (distance) C4'-P energy: -33.734 bonds (distance) P-C4' energy: -40.522 flat angles C4'-P-C4' energy: -42.272 flat angles P-C4'-P energy: -32.951 tors. eta vs tors. theta energy: -55.943 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: 8 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -325.888523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.888523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.888523 (E_RNA) where: Base-Base interactions energy: -181.777 where: short stacking energy: -95.334 Base-Backbone interact. energy: -0.999 local terms energy: -143.112554 where: bonds (distance) C4'-P energy: -36.693 bonds (distance) P-C4' energy: -37.226 flat angles C4'-P-C4' energy: -29.759 flat angles P-C4'-P energy: -23.391 tors. eta vs tors. theta energy: -16.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -199.522126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.522126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.522126 (E_RNA) where: Base-Base interactions energy: -69.087 where: short stacking energy: -65.387 Base-Backbone interact. energy: 0.382 local terms energy: -130.816360 where: bonds (distance) C4'-P energy: -41.645 bonds (distance) P-C4' energy: -31.397 flat angles C4'-P-C4' energy: -35.852 flat angles P-C4'-P energy: -13.477 tors. eta vs tors. theta energy: -8.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -177.354803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.354803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.354803 (E_RNA) where: Base-Base interactions energy: -59.077 where: short stacking energy: -56.182 Base-Backbone interact. energy: -1.823 local terms energy: -116.455430 where: bonds (distance) C4'-P energy: -35.155 bonds (distance) P-C4' energy: -43.384 flat angles C4'-P-C4' energy: -20.796 flat angles P-C4'-P energy: -13.181 tors. eta vs tors. theta energy: -3.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -687.383300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.383300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.383300 (E_RNA) where: Base-Base interactions energy: -464.041 where: short stacking energy: -212.559 Base-Backbone interact. energy: -0.463 local terms energy: -222.878733 where: bonds (distance) C4'-P energy: -38.766 bonds (distance) P-C4' energy: -41.077 flat angles C4'-P-C4' energy: -44.405 flat angles P-C4'-P energy: -32.127 tors. eta vs tors. theta energy: -66.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -708.582474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.582474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.582474 (E_RNA) where: Base-Base interactions energy: -488.976 where: short stacking energy: -209.890 Base-Backbone interact. energy: 0.244 local terms energy: -219.850748 where: bonds (distance) C4'-P energy: -35.816 bonds (distance) P-C4' energy: -37.829 flat angles C4'-P-C4' energy: -48.214 flat angles P-C4'-P energy: -35.377 tors. eta vs tors. theta energy: -62.614 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: 3, replica: 9 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -694.882728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.882728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.882728 (E_RNA) where: Base-Base interactions energy: -471.692 where: short stacking energy: -200.622 Base-Backbone interact. energy: -1.141 local terms energy: -222.049125 where: bonds (distance) C4'-P energy: -37.954 bonds (distance) P-C4' energy: -38.125 flat angles C4'-P-C4' energy: -45.090 flat angles P-C4'-P energy: -35.189 tors. eta vs tors. theta energy: -65.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -655.835691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.835691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.835691 (E_RNA) where: Base-Base interactions energy: -447.763 where: short stacking energy: -206.871 Base-Backbone interact. energy: -0.109 local terms energy: -207.963581 where: bonds (distance) C4'-P energy: -36.400 bonds (distance) P-C4' energy: -40.967 flat angles C4'-P-C4' energy: -44.733 flat angles P-C4'-P energy: -24.934 tors. eta vs tors. theta energy: -60.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -603.558998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.558998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.558998 (E_RNA) where: Base-Base interactions energy: -413.674 where: short stacking energy: -170.187 Base-Backbone interact. energy: -0.689 local terms energy: -189.195097 where: bonds (distance) C4'-P energy: -32.210 bonds (distance) P-C4' energy: -39.053 flat angles C4'-P-C4' energy: -41.224 flat angles P-C4'-P energy: -25.321 tors. eta vs tors. theta energy: -51.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -601.180005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.180005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.180005 (E_RNA) where: Base-Base interactions energy: -408.936 where: short stacking energy: -173.840 Base-Backbone interact. energy: -0.189 local terms energy: -192.055629 where: bonds (distance) C4'-P energy: -36.374 bonds (distance) P-C4' energy: -37.625 flat angles C4'-P-C4' energy: -39.158 flat angles P-C4'-P energy: -27.472 tors. eta vs tors. theta energy: -51.426 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: 4 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -581.295538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.295538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.295538 (E_RNA) where: Base-Base interactions energy: -392.673 where: short stacking energy: -172.221 Base-Backbone interact. energy: 0.809 local terms energy: -189.430912 where: bonds (distance) C4'-P energy: -29.180 bonds (distance) P-C4' energy: -35.132 flat angles C4'-P-C4' energy: -42.243 flat angles P-C4'-P energy: -30.797 tors. eta vs tors. theta energy: -52.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -348.452779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.452779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.452779 (E_RNA) where: Base-Base interactions energy: -191.184 where: short stacking energy: -96.379 Base-Backbone interact. energy: -0.217 local terms energy: -157.051591 where: bonds (distance) C4'-P energy: -43.487 bonds (distance) P-C4' energy: -38.599 flat angles C4'-P-C4' energy: -34.135 flat angles P-C4'-P energy: -23.798 tors. eta vs tors. theta energy: -17.034 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: 2 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -198.310726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.310726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.310726 (E_RNA) where: Base-Base interactions energy: -74.581 where: short stacking energy: -71.827 Base-Backbone interact. energy: 0.635 local terms energy: -124.364365 where: bonds (distance) C4'-P energy: -34.698 bonds (distance) P-C4' energy: -42.521 flat angles C4'-P-C4' energy: -24.261 flat angles P-C4'-P energy: -22.698 tors. eta vs tors. theta energy: -0.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -188.513702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.513702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.513702 (E_RNA) where: Base-Base interactions energy: -76.696 where: short stacking energy: -58.060 Base-Backbone interact. energy: 1.748 local terms energy: -113.566257 where: bonds (distance) C4'-P energy: -36.845 bonds (distance) P-C4' energy: -39.760 flat angles C4'-P-C4' energy: -20.535 flat angles P-C4'-P energy: -17.244 tors. eta vs tors. theta energy: 0.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -673.709893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.709893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.709893 (E_RNA) where: Base-Base interactions energy: -451.664 where: short stacking energy: -197.321 Base-Backbone interact. energy: -0.312 local terms energy: -221.734101 where: bonds (distance) C4'-P energy: -42.020 bonds (distance) P-C4' energy: -39.977 flat angles C4'-P-C4' energy: -45.726 flat angles P-C4'-P energy: -30.122 tors. eta vs tors. theta energy: -63.889 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: 401 Temperature: 0.950000 Total energy: -700.026474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.026474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.026474 (E_RNA) where: Base-Base interactions energy: -480.372 where: short stacking energy: -207.334 Base-Backbone interact. energy: -0.656 local terms energy: -218.999174 where: bonds (distance) C4'-P energy: -42.587 bonds (distance) P-C4' energy: -38.616 flat angles C4'-P-C4' energy: -44.885 flat angles P-C4'-P energy: -27.594 tors. eta vs tors. theta energy: -65.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -698.516639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.516639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.516639 (E_RNA) where: Base-Base interactions energy: -483.392 where: short stacking energy: -209.405 Base-Backbone interact. energy: -1.236 local terms energy: -213.888731 where: bonds (distance) C4'-P energy: -40.987 bonds (distance) P-C4' energy: -31.038 flat angles C4'-P-C4' energy: -43.435 flat angles P-C4'-P energy: -34.506 tors. eta vs tors. theta energy: -63.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -640.610223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.610223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.610223 (E_RNA) where: Base-Base interactions energy: -440.468 where: short stacking energy: -195.195 Base-Backbone interact. energy: 0.460 local terms energy: -200.601658 where: bonds (distance) C4'-P energy: -31.448 bonds (distance) P-C4' energy: -34.165 flat angles C4'-P-C4' energy: -45.855 flat angles P-C4'-P energy: -30.747 tors. eta vs tors. theta energy: -58.386 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: 6 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -632.781834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.781834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.781834 (E_RNA) where: Base-Base interactions energy: -422.293 where: short stacking energy: -174.037 Base-Backbone interact. energy: -0.361 local terms energy: -210.127260 where: bonds (distance) C4'-P energy: -43.087 bonds (distance) P-C4' energy: -43.988 flat angles C4'-P-C4' energy: -40.355 flat angles P-C4'-P energy: -22.042 tors. eta vs tors. theta energy: -60.656 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: 4 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -605.822548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.822548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.822548 (E_RNA) where: Base-Base interactions energy: -408.532 where: short stacking energy: -177.593 Base-Backbone interact. energy: -0.233 local terms energy: -197.057160 where: bonds (distance) C4'-P energy: -31.971 bonds (distance) P-C4' energy: -37.979 flat angles C4'-P-C4' energy: -46.383 flat angles P-C4'-P energy: -31.342 tors. eta vs tors. theta energy: -49.382 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: 1 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -589.793636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.793636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.793636 (E_RNA) where: Base-Base interactions energy: -397.527 where: short stacking energy: -172.810 Base-Backbone interact. energy: -0.910 local terms energy: -191.357025 where: bonds (distance) C4'-P energy: -33.431 bonds (distance) P-C4' energy: -33.603 flat angles C4'-P-C4' energy: -40.224 flat angles P-C4'-P energy: -29.055 tors. eta vs tors. theta energy: -55.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -361.376204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.376204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.376204 (E_RNA) where: Base-Base interactions energy: -213.456 where: short stacking energy: -113.288 Base-Backbone interact. energy: -2.431 local terms energy: -145.489670 where: bonds (distance) C4'-P energy: -29.421 bonds (distance) P-C4' energy: -30.081 flat angles C4'-P-C4' energy: -35.793 flat angles P-C4'-P energy: -20.925 tors. eta vs tors. theta energy: -29.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -214.565430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.565430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.565430 (E_RNA) where: Base-Base interactions energy: -71.006 where: short stacking energy: -67.775 Base-Backbone interact. energy: -0.649 local terms energy: -142.910673 where: bonds (distance) C4'-P energy: -35.561 bonds (distance) P-C4' energy: -40.188 flat angles C4'-P-C4' energy: -36.219 flat angles P-C4'-P energy: -19.274 tors. eta vs tors. theta energy: -11.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -172.648920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.648920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.648920 (E_RNA) where: Base-Base interactions energy: -63.621 where: short stacking energy: -46.050 Base-Backbone interact. energy: 2.498 local terms energy: -111.525886 where: bonds (distance) C4'-P energy: -28.016 bonds (distance) P-C4' energy: -41.473 flat angles C4'-P-C4' energy: -23.279 flat angles P-C4'-P energy: -23.804 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: 402 Temperature: 0.900000 Total energy: -732.073665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.073665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.073665 (E_RNA) where: Base-Base interactions energy: -497.609 where: short stacking energy: -207.292 Base-Backbone interact. energy: -0.062 local terms energy: -234.402814 where: bonds (distance) C4'-P energy: -43.065 bonds (distance) P-C4' energy: -44.131 flat angles C4'-P-C4' energy: -45.848 flat angles P-C4'-P energy: -33.941 tors. eta vs tors. theta energy: -67.417 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: 2, replica: 10 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -682.270555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.270555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.270555 (E_RNA) where: Base-Base interactions energy: -458.609 where: short stacking energy: -201.471 Base-Backbone interact. energy: 0.868 local terms energy: -224.530155 where: bonds (distance) C4'-P energy: -38.039 bonds (distance) P-C4' energy: -44.617 flat angles C4'-P-C4' energy: -47.497 flat angles P-C4'-P energy: -34.741 tors. eta vs tors. theta energy: -59.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -677.412790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.412790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.412790 (E_RNA) where: Base-Base interactions energy: -457.085 where: short stacking energy: -206.043 Base-Backbone interact. energy: -1.721 local terms energy: -218.607368 where: bonds (distance) C4'-P energy: -43.351 bonds (distance) P-C4' energy: -38.761 flat angles C4'-P-C4' energy: -41.376 flat angles P-C4'-P energy: -34.785 tors. eta vs tors. theta energy: -60.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -659.989568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.989568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.989568 (E_RNA) where: Base-Base interactions energy: -444.047 where: short stacking energy: -187.616 Base-Backbone interact. energy: -0.152 local terms energy: -215.790270 where: bonds (distance) C4'-P energy: -41.728 bonds (distance) P-C4' energy: -43.829 flat angles C4'-P-C4' energy: -47.448 flat angles P-C4'-P energy: -25.082 tors. eta vs tors. theta energy: -57.703 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: 5, replica: 4 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -632.985404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.985404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.985404 (E_RNA) where: Base-Base interactions energy: -409.832 where: short stacking energy: -184.332 Base-Backbone interact. energy: 0.029 local terms energy: -223.182541 where: bonds (distance) C4'-P energy: -41.813 bonds (distance) P-C4' energy: -45.382 flat angles C4'-P-C4' energy: -47.036 flat angles P-C4'-P energy: -26.765 tors. eta vs tors. theta energy: -62.187 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: 6 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -588.196588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.196588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.196588 (E_RNA) where: Base-Base interactions energy: -392.684 where: short stacking energy: -176.903 Base-Backbone interact. energy: -0.192 local terms energy: -195.320514 where: bonds (distance) C4'-P energy: -33.214 bonds (distance) P-C4' energy: -40.824 flat angles C4'-P-C4' energy: -35.322 flat angles P-C4'-P energy: -31.228 tors. eta vs tors. theta energy: -54.733 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: 1 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -583.796112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.796112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.796112 (E_RNA) where: Base-Base interactions energy: -399.383 where: short stacking energy: -171.811 Base-Backbone interact. energy: 0.925 local terms energy: -185.338324 where: bonds (distance) C4'-P energy: -38.341 bonds (distance) P-C4' energy: -33.933 flat angles C4'-P-C4' energy: -43.604 flat angles P-C4'-P energy: -25.020 tors. eta vs tors. theta energy: -44.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -335.189587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.189587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.189587 (E_RNA) where: Base-Base interactions energy: -200.270 where: short stacking energy: -98.977 Base-Backbone interact. energy: -0.787 local terms energy: -134.132149 where: bonds (distance) C4'-P energy: -28.245 bonds (distance) P-C4' energy: -35.214 flat angles C4'-P-C4' energy: -29.982 flat angles P-C4'-P energy: -20.885 tors. eta vs tors. theta energy: -19.806 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: 2 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -196.288422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.288422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.288422 (E_RNA) where: Base-Base interactions energy: -78.063 where: short stacking energy: -56.192 Base-Backbone interact. energy: -0.305 local terms energy: -117.920805 where: bonds (distance) C4'-P energy: -33.110 bonds (distance) P-C4' energy: -33.096 flat angles C4'-P-C4' energy: -32.905 flat angles P-C4'-P energy: -24.175 tors. eta vs tors. theta energy: 5.365 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: 7 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -171.249848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.249848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.249848 (E_RNA) where: Base-Base interactions energy: -53.785 where: short stacking energy: -38.940 Base-Backbone interact. energy: -1.255 local terms energy: -116.209571 where: bonds (distance) C4'-P energy: -34.319 bonds (distance) P-C4' energy: -35.828 flat angles C4'-P-C4' energy: -22.308 flat angles P-C4'-P energy: -27.055 tors. eta vs tors. theta energy: 3.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -727.431795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.431795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.431795 (E_RNA) where: Base-Base interactions energy: -494.819 where: short stacking energy: -204.406 Base-Backbone interact. energy: 0.475 local terms energy: -233.088274 where: bonds (distance) C4'-P energy: -43.663 bonds (distance) P-C4' energy: -41.736 flat angles C4'-P-C4' energy: -49.414 flat angles P-C4'-P energy: -32.331 tors. eta vs tors. theta energy: -65.944 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: 10 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -680.485068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.485068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.485068 (E_RNA) where: Base-Base interactions energy: -454.646 where: short stacking energy: -203.401 Base-Backbone interact. energy: -0.028 local terms energy: -225.811147 where: bonds (distance) C4'-P energy: -46.110 bonds (distance) P-C4' energy: -38.932 flat angles C4'-P-C4' energy: -47.450 flat angles P-C4'-P energy: -32.664 tors. eta vs tors. theta energy: -60.654 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: 5 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -686.218339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.218339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.218339 (E_RNA) where: Base-Base interactions energy: -471.362 where: short stacking energy: -206.560 Base-Backbone interact. energy: -0.449 local terms energy: -214.407430 where: bonds (distance) C4'-P energy: -35.066 bonds (distance) P-C4' energy: -40.657 flat angles C4'-P-C4' energy: -43.536 flat angles P-C4'-P energy: -33.597 tors. eta vs tors. theta energy: -61.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -660.409455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.409455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.409455 (E_RNA) where: Base-Base interactions energy: -455.654 where: short stacking energy: -196.298 Base-Backbone interact. energy: -1.321 local terms energy: -203.433802 where: bonds (distance) C4'-P energy: -33.738 bonds (distance) P-C4' energy: -39.516 flat angles C4'-P-C4' energy: -49.738 flat angles P-C4'-P energy: -24.511 tors. eta vs tors. theta energy: -55.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -621.587917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.587917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.587917 (E_RNA) where: Base-Base interactions energy: -420.124 where: short stacking energy: -188.810 Base-Backbone interact. energy: -1.439 local terms energy: -200.025158 where: bonds (distance) C4'-P energy: -38.051 bonds (distance) P-C4' energy: -33.677 flat angles C4'-P-C4' energy: -38.221 flat angles P-C4'-P energy: -29.560 tors. eta vs tors. theta energy: -60.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -598.718847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.718847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.718847 (E_RNA) where: Base-Base interactions energy: -411.510 where: short stacking energy: -174.158 Base-Backbone interact. energy: -1.725 local terms energy: -185.483126 where: bonds (distance) C4'-P energy: -28.706 bonds (distance) P-C4' energy: -38.187 flat angles C4'-P-C4' energy: -39.827 flat angles P-C4'-P energy: -33.723 tors. eta vs tors. theta energy: -45.041 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: 1 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -593.705905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.705905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.705905 (E_RNA) where: Base-Base interactions energy: -419.995 where: short stacking energy: -169.727 Base-Backbone interact. energy: -0.196 local terms energy: -173.514492 where: bonds (distance) C4'-P energy: -25.506 bonds (distance) P-C4' energy: -34.615 flat angles C4'-P-C4' energy: -43.809 flat angles P-C4'-P energy: -18.346 tors. eta vs tors. theta energy: -51.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -368.501863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.501863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.501863 (E_RNA) where: Base-Base interactions energy: -218.367 where: short stacking energy: -121.004 Base-Backbone interact. energy: -2.096 local terms energy: -148.038741 where: bonds (distance) C4'-P energy: -41.003 bonds (distance) P-C4' energy: -32.853 flat angles C4'-P-C4' energy: -37.637 flat angles P-C4'-P energy: -15.574 tors. eta vs tors. theta energy: -20.973 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: 2 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -191.769579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.769579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.769579 (E_RNA) where: Base-Base interactions energy: -75.516 where: short stacking energy: -48.900 Base-Backbone interact. energy: 1.085 local terms energy: -117.338197 where: bonds (distance) C4'-P energy: -34.138 bonds (distance) P-C4' energy: -42.645 flat angles C4'-P-C4' energy: -19.422 flat angles P-C4'-P energy: -17.651 tors. eta vs tors. theta energy: -3.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -173.639199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.639199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.639199 (E_RNA) where: Base-Base interactions energy: -53.217 where: short stacking energy: -49.791 Base-Backbone interact. energy: -0.707 local terms energy: -119.715118 where: bonds (distance) C4'-P energy: -36.970 bonds (distance) P-C4' energy: -38.713 flat angles C4'-P-C4' energy: -17.824 flat angles P-C4'-P energy: -24.437 tors. eta vs tors. theta energy: -1.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -735.546206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.546206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.546206 (E_RNA) where: Base-Base interactions energy: -506.002 where: short stacking energy: -210.210 Base-Backbone interact. energy: -0.121 local terms energy: -229.423684 where: bonds (distance) C4'-P energy: -46.726 bonds (distance) P-C4' energy: -45.227 flat angles C4'-P-C4' energy: -43.556 flat angles P-C4'-P energy: -29.860 tors. eta vs tors. theta energy: -64.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -704.310673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.310673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.310673 (E_RNA) where: Base-Base interactions energy: -477.985 where: short stacking energy: -210.927 Base-Backbone interact. energy: -0.982 local terms energy: -225.343724 where: bonds (distance) C4'-P energy: -38.764 bonds (distance) P-C4' energy: -40.831 flat angles C4'-P-C4' energy: -43.801 flat angles P-C4'-P energy: -34.132 tors. eta vs tors. theta energy: -67.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -674.978972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.978972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.978972 (E_RNA) where: Base-Base interactions energy: -469.127 where: short stacking energy: -194.727 Base-Backbone interact. energy: -0.108 local terms energy: -205.743772 where: bonds (distance) C4'-P energy: -45.608 bonds (distance) P-C4' energy: -34.023 flat angles C4'-P-C4' energy: -45.522 flat angles P-C4'-P energy: -22.737 tors. eta vs tors. theta energy: -57.853 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: 5 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -682.226713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.226713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.226713 (E_RNA) where: Base-Base interactions energy: -483.932 where: short stacking energy: -204.591 Base-Backbone interact. energy: -1.111 local terms energy: -197.183548 where: bonds (distance) C4'-P energy: -32.305 bonds (distance) P-C4' energy: -33.889 flat angles C4'-P-C4' energy: -42.744 flat angles P-C4'-P energy: -26.132 tors. eta vs tors. theta energy: -62.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -620.121213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.121213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.121213 (E_RNA) where: Base-Base interactions energy: -410.967 where: short stacking energy: -178.899 Base-Backbone interact. energy: -1.100 local terms energy: -208.054557 where: bonds (distance) C4'-P energy: -41.496 bonds (distance) P-C4' energy: -38.086 flat angles C4'-P-C4' energy: -40.394 flat angles P-C4'-P energy: -31.124 tors. eta vs tors. theta energy: -56.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -620.869225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.869225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.869225 (E_RNA) where: Base-Base interactions energy: -432.222 where: short stacking energy: -195.455 Base-Backbone interact. energy: -0.443 local terms energy: -188.204132 where: bonds (distance) C4'-P energy: -33.905 bonds (distance) P-C4' energy: -30.033 flat angles C4'-P-C4' energy: -36.598 flat angles P-C4'-P energy: -23.303 tors. eta vs tors. theta energy: -64.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -575.141911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.141911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.141911 (E_RNA) where: Base-Base interactions energy: -389.662 where: short stacking energy: -159.764 Base-Backbone interact. energy: -0.196 local terms energy: -185.284521 where: bonds (distance) C4'-P energy: -35.552 bonds (distance) P-C4' energy: -34.950 flat angles C4'-P-C4' energy: -37.448 flat angles P-C4'-P energy: -29.479 tors. eta vs tors. theta energy: -47.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -319.076146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.076146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.076146 (E_RNA) where: Base-Base interactions energy: -183.959 where: short stacking energy: -86.276 Base-Backbone interact. energy: 0.115 local terms energy: -135.231785 where: bonds (distance) C4'-P energy: -30.209 bonds (distance) P-C4' energy: -31.892 flat angles C4'-P-C4' energy: -37.978 flat angles P-C4'-P energy: -21.605 tors. eta vs tors. theta energy: -13.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -182.879317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.879317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.879317 (E_RNA) where: Base-Base interactions energy: -70.572 where: short stacking energy: -47.112 Base-Backbone interact. energy: -1.005 local terms energy: -111.302782 where: bonds (distance) C4'-P energy: -38.577 bonds (distance) P-C4' energy: -30.654 flat angles C4'-P-C4' energy: -23.824 flat angles P-C4'-P energy: -23.603 tors. eta vs tors. theta energy: 5.356 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: 7 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -187.069572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.069572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.069572 (E_RNA) where: Base-Base interactions energy: -74.800 where: short stacking energy: -61.831 Base-Backbone interact. energy: -0.653 local terms energy: -111.616578 where: bonds (distance) C4'-P energy: -31.728 bonds (distance) P-C4' energy: -40.475 flat angles C4'-P-C4' energy: -21.500 flat angles P-C4'-P energy: -12.604 tors. eta vs tors. theta energy: -5.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -738.638859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.638859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.638859 (E_RNA) where: Base-Base interactions energy: -507.129 where: short stacking energy: -208.775 Base-Backbone interact. energy: -0.299 local terms energy: -231.210479 where: bonds (distance) C4'-P energy: -36.009 bonds (distance) P-C4' energy: -48.240 flat angles C4'-P-C4' energy: -47.553 flat angles P-C4'-P energy: -33.121 tors. eta vs tors. theta energy: -66.287 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: 10 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -693.181257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.181257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.181257 (E_RNA) where: Base-Base interactions energy: -469.745 where: short stacking energy: -202.300 Base-Backbone interact. energy: -0.991 local terms energy: -222.445657 where: bonds (distance) C4'-P energy: -38.504 bonds (distance) P-C4' energy: -41.442 flat angles C4'-P-C4' energy: -45.995 flat angles P-C4'-P energy: -33.315 tors. eta vs tors. theta energy: -63.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -662.009818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.009818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.009818 (E_RNA) where: Base-Base interactions energy: -447.691 where: short stacking energy: -187.197 Base-Backbone interact. energy: -1.363 local terms energy: -212.956133 where: bonds (distance) C4'-P energy: -44.515 bonds (distance) P-C4' energy: -42.128 flat angles C4'-P-C4' energy: -46.664 flat angles P-C4'-P energy: -21.836 tors. eta vs tors. theta energy: -57.813 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: 5 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -689.249360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.249360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.249360 (E_RNA) where: Base-Base interactions energy: -470.820 where: short stacking energy: -193.627 Base-Backbone interact. energy: -0.839 local terms energy: -217.591080 where: bonds (distance) C4'-P energy: -37.386 bonds (distance) P-C4' energy: -41.403 flat angles C4'-P-C4' energy: -42.252 flat angles P-C4'-P energy: -30.981 tors. eta vs tors. theta energy: -65.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -621.291824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.291824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.291824 (E_RNA) where: Base-Base interactions energy: -425.419 where: short stacking energy: -189.199 Base-Backbone interact. energy: 0.988 local terms energy: -196.860549 where: bonds (distance) C4'-P energy: -35.750 bonds (distance) P-C4' energy: -41.563 flat angles C4'-P-C4' energy: -37.464 flat angles P-C4'-P energy: -24.195 tors. eta vs tors. theta energy: -57.889 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: 4 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -581.462607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.462607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.462607 (E_RNA) where: Base-Base interactions energy: -398.723 where: short stacking energy: -173.203 Base-Backbone interact. energy: 0.264 local terms energy: -183.003863 where: bonds (distance) C4'-P energy: -33.010 bonds (distance) P-C4' energy: -36.955 flat angles C4'-P-C4' energy: -35.206 flat angles P-C4'-P energy: -27.164 tors. eta vs tors. theta energy: -50.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -588.220402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.220402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.220402 (E_RNA) where: Base-Base interactions energy: -402.905 where: short stacking energy: -170.382 Base-Backbone interact. energy: -0.557 local terms energy: -184.758819 where: bonds (distance) C4'-P energy: -32.116 bonds (distance) P-C4' energy: -35.685 flat angles C4'-P-C4' energy: -37.335 flat angles P-C4'-P energy: -28.071 tors. eta vs tors. theta energy: -51.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -310.598697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.598697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.598697 (E_RNA) where: Base-Base interactions energy: -178.188 where: short stacking energy: -83.755 Base-Backbone interact. energy: 1.960 local terms energy: -134.370082 where: bonds (distance) C4'-P energy: -22.764 bonds (distance) P-C4' energy: -35.439 flat angles C4'-P-C4' energy: -42.282 flat angles P-C4'-P energy: -23.602 tors. eta vs tors. theta energy: -10.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -189.603452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.603452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.603452 (E_RNA) where: Base-Base interactions energy: -62.538 where: short stacking energy: -63.427 Base-Backbone interact. energy: 0.026 local terms energy: -127.091389 where: bonds (distance) C4'-P energy: -36.140 bonds (distance) P-C4' energy: -40.336 flat angles C4'-P-C4' energy: -29.736 flat angles P-C4'-P energy: -24.144 tors. eta vs tors. theta energy: 3.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -178.975528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.975528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.975528 (E_RNA) where: Base-Base interactions energy: -78.886 where: short stacking energy: -44.792 Base-Backbone interact. energy: -1.206 local terms energy: -98.884302 where: bonds (distance) C4'-P energy: -31.813 bonds (distance) P-C4' energy: -30.527 flat angles C4'-P-C4' energy: -22.277 flat angles P-C4'-P energy: -15.184 tors. eta vs tors. theta energy: 0.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -735.890637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.890637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.890637 (E_RNA) where: Base-Base interactions energy: -493.689 where: short stacking energy: -215.889 Base-Backbone interact. energy: -0.230 local terms energy: -241.971485 where: bonds (distance) C4'-P energy: -41.037 bonds (distance) P-C4' energy: -47.151 flat angles C4'-P-C4' energy: -47.686 flat angles P-C4'-P energy: -34.359 tors. eta vs tors. theta energy: -71.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -692.303700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.303700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.303700 (E_RNA) where: Base-Base interactions energy: -470.819 where: short stacking energy: -200.741 Base-Backbone interact. energy: -0.908 local terms energy: -220.577035 where: bonds (distance) C4'-P energy: -37.493 bonds (distance) P-C4' energy: -36.345 flat angles C4'-P-C4' energy: -48.174 flat angles P-C4'-P energy: -33.811 tors. eta vs tors. theta energy: -64.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -708.328391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.328391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.328391 (E_RNA) where: Base-Base interactions energy: -481.327 where: short stacking energy: -204.220 Base-Backbone interact. energy: -0.758 local terms energy: -226.243497 where: bonds (distance) C4'-P energy: -33.874 bonds (distance) P-C4' energy: -47.255 flat angles C4'-P-C4' energy: -48.780 flat angles P-C4'-P energy: -31.223 tors. eta vs tors. theta energy: -65.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -665.316799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.316799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.316799 (E_RNA) where: Base-Base interactions energy: -445.468 where: short stacking energy: -193.023 Base-Backbone interact. energy: -0.124 local terms energy: -219.724502 where: bonds (distance) C4'-P energy: -46.001 bonds (distance) P-C4' energy: -35.615 flat angles C4'-P-C4' energy: -45.786 flat angles P-C4'-P energy: -28.117 tors. eta vs tors. theta energy: -64.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -599.922574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.922574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.922574 (E_RNA) where: Base-Base interactions energy: -417.457 where: short stacking energy: -176.114 Base-Backbone interact. energy: -0.156 local terms energy: -182.309367 where: bonds (distance) C4'-P energy: -34.712 bonds (distance) P-C4' energy: -36.916 flat angles C4'-P-C4' energy: -33.473 flat angles P-C4'-P energy: -28.756 tors. eta vs tors. theta energy: -48.453 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: 6 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -599.812283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.812283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.812283 (E_RNA) where: Base-Base interactions energy: -407.884 where: short stacking energy: -187.509 Base-Backbone interact. energy: -0.146 local terms energy: -191.782081 where: bonds (distance) C4'-P energy: -31.927 bonds (distance) P-C4' energy: -39.982 flat angles C4'-P-C4' energy: -38.961 flat angles P-C4'-P energy: -22.782 tors. eta vs tors. theta energy: -58.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -568.786776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.786776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.786776 (E_RNA) where: Base-Base interactions energy: -401.213 where: short stacking energy: -162.193 Base-Backbone interact. energy: 4.716 local terms energy: -172.289487 where: bonds (distance) C4'-P energy: -38.508 bonds (distance) P-C4' energy: -32.132 flat angles C4'-P-C4' energy: -39.457 flat angles P-C4'-P energy: -21.007 tors. eta vs tors. theta energy: -41.186 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: 8, replica: 8 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -355.312795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.312795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.312795 (E_RNA) where: Base-Base interactions energy: -235.272 where: short stacking energy: -95.648 Base-Backbone interact. energy: -1.845 local terms energy: -118.195119 where: bonds (distance) C4'-P energy: -35.271 bonds (distance) P-C4' energy: -23.812 flat angles C4'-P-C4' energy: -26.239 flat angles P-C4'-P energy: -11.920 tors. eta vs tors. theta energy: -20.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -187.018488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.018488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.018488 (E_RNA) where: Base-Base interactions energy: -80.620 where: short stacking energy: -64.251 Base-Backbone interact. energy: 0.833 local terms energy: -107.232172 where: bonds (distance) C4'-P energy: -28.537 bonds (distance) P-C4' energy: -39.890 flat angles C4'-P-C4' energy: -25.902 flat angles P-C4'-P energy: -13.958 tors. eta vs tors. theta energy: 1.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -184.862432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.862432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.862432 (E_RNA) where: Base-Base interactions energy: -68.562 where: short stacking energy: -54.857 Base-Backbone interact. energy: -0.001 local terms energy: -116.299606 where: bonds (distance) C4'-P energy: -31.386 bonds (distance) P-C4' energy: -33.903 flat angles C4'-P-C4' energy: -30.254 flat angles P-C4'-P energy: -24.587 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: 1, replica: 9 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -727.670331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.670331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.670331 (E_RNA) where: Base-Base interactions energy: -504.340 where: short stacking energy: -213.522 Base-Backbone interact. energy: 1.337 local terms energy: -224.666680 where: bonds (distance) C4'-P energy: -34.387 bonds (distance) P-C4' energy: -39.146 flat angles C4'-P-C4' energy: -48.098 flat angles P-C4'-P energy: -33.387 tors. eta vs tors. theta energy: -69.649 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: 407 Temperature: 0.950000 Total energy: -708.904074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.904074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.904074 (E_RNA) where: Base-Base interactions energy: -480.676 where: short stacking energy: -200.476 Base-Backbone interact. energy: -0.813 local terms energy: -227.415114 where: bonds (distance) C4'-P energy: -37.961 bonds (distance) P-C4' energy: -49.528 flat angles C4'-P-C4' energy: -40.964 flat angles P-C4'-P energy: -34.363 tors. eta vs tors. theta energy: -64.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -678.931775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.931775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.931775 (E_RNA) where: Base-Base interactions energy: -473.612 where: short stacking energy: -188.973 Base-Backbone interact. energy: 0.645 local terms energy: -205.964251 where: bonds (distance) C4'-P energy: -36.959 bonds (distance) P-C4' energy: -39.269 flat angles C4'-P-C4' energy: -40.443 flat angles P-C4'-P energy: -29.008 tors. eta vs tors. theta energy: -60.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -618.577812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.577812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.577812 (E_RNA) where: Base-Base interactions energy: -414.081 where: short stacking energy: -189.807 Base-Backbone interact. energy: 1.204 local terms energy: -205.700909 where: bonds (distance) C4'-P energy: -44.712 bonds (distance) P-C4' energy: -40.141 flat angles C4'-P-C4' energy: -39.431 flat angles P-C4'-P energy: -25.575 tors. eta vs tors. theta energy: -55.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -632.006759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.006759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.006759 (E_RNA) where: Base-Base interactions energy: -439.744 where: short stacking energy: -195.205 Base-Backbone interact. energy: -0.038 local terms energy: -192.224487 where: bonds (distance) C4'-P energy: -34.668 bonds (distance) P-C4' energy: -33.078 flat angles C4'-P-C4' energy: -42.241 flat angles P-C4'-P energy: -20.678 tors. eta vs tors. theta energy: -61.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -601.303010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.303010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.303010 (E_RNA) where: Base-Base interactions energy: -399.599 where: short stacking energy: -175.576 Base-Backbone interact. energy: 0.328 local terms energy: -202.031301 where: bonds (distance) C4'-P energy: -39.371 bonds (distance) P-C4' energy: -34.831 flat angles C4'-P-C4' energy: -39.702 flat angles P-C4'-P energy: -35.280 tors. eta vs tors. theta energy: -52.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -592.614971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.614971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.614971 (E_RNA) where: Base-Base interactions energy: -418.187 where: short stacking energy: -171.034 Base-Backbone interact. energy: -0.523 local terms energy: -173.904752 where: bonds (distance) C4'-P energy: -36.473 bonds (distance) P-C4' energy: -26.909 flat angles C4'-P-C4' energy: -37.869 flat angles P-C4'-P energy: -29.019 tors. eta vs tors. theta energy: -43.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -368.969471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.969471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.969471 (E_RNA) where: Base-Base interactions energy: -209.434 where: short stacking energy: -99.879 Base-Backbone interact. energy: 0.019 local terms energy: -159.554420 where: bonds (distance) C4'-P energy: -27.986 bonds (distance) P-C4' energy: -38.648 flat angles C4'-P-C4' energy: -39.777 flat angles P-C4'-P energy: -27.594 tors. eta vs tors. theta energy: -25.550 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: 407 Temperature: 1.300000 Total energy: -190.347784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.347784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.347784 (E_RNA) where: Base-Base interactions energy: -64.612 where: short stacking energy: -49.294 Base-Backbone interact. energy: -0.398 local terms energy: -125.338094 where: bonds (distance) C4'-P energy: -36.052 bonds (distance) P-C4' energy: -41.031 flat angles C4'-P-C4' energy: -29.905 flat angles P-C4'-P energy: -19.419 tors. eta vs tors. theta energy: 1.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -194.157148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.157148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.157148 (E_RNA) where: Base-Base interactions energy: -62.488 where: short stacking energy: -53.602 Base-Backbone interact. energy: 0.370 local terms energy: -132.039752 where: bonds (distance) C4'-P energy: -34.902 bonds (distance) P-C4' energy: -36.541 flat angles C4'-P-C4' energy: -35.892 flat angles P-C4'-P energy: -21.507 tors. eta vs tors. theta energy: -3.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -739.124135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.124135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.124135 (E_RNA) where: Base-Base interactions energy: -498.855 where: short stacking energy: -223.854 Base-Backbone interact. energy: -0.098 local terms energy: -240.171251 where: bonds (distance) C4'-P energy: -44.042 bonds (distance) P-C4' energy: -42.023 flat angles C4'-P-C4' energy: -47.984 flat angles P-C4'-P energy: -36.793 tors. eta vs tors. theta energy: -69.329 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: 2, replica: 5 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -706.672886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.672886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.672886 (E_RNA) where: Base-Base interactions energy: -482.813 where: short stacking energy: -203.985 Base-Backbone interact. energy: -0.118 local terms energy: -223.741712 where: bonds (distance) C4'-P energy: -43.934 bonds (distance) P-C4' energy: -41.366 flat angles C4'-P-C4' energy: -45.827 flat angles P-C4'-P energy: -32.287 tors. eta vs tors. theta energy: -60.327 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: 10 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -645.878898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.878898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.878898 (E_RNA) where: Base-Base interactions energy: -444.172 where: short stacking energy: -191.367 Base-Backbone interact. energy: -0.054 local terms energy: -201.652937 where: bonds (distance) C4'-P energy: -36.460 bonds (distance) P-C4' energy: -32.374 flat angles C4'-P-C4' energy: -45.012 flat angles P-C4'-P energy: -34.155 tors. eta vs tors. theta energy: -53.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -626.626685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.626685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.626685 (E_RNA) where: Base-Base interactions energy: -411.555 where: short stacking energy: -178.137 Base-Backbone interact. energy: 1.766 local terms energy: -216.837457 where: bonds (distance) C4'-P energy: -43.421 bonds (distance) P-C4' energy: -40.293 flat angles C4'-P-C4' energy: -42.379 flat angles P-C4'-P energy: -37.505 tors. eta vs tors. theta energy: -53.241 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: 408 Temperature: 1.100000 Total energy: -633.652843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.652843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.652843 (E_RNA) where: Base-Base interactions energy: -442.755 where: short stacking energy: -183.640 Base-Backbone interact. energy: -0.109 local terms energy: -190.788269 where: bonds (distance) C4'-P energy: -35.343 bonds (distance) P-C4' energy: -38.524 flat angles C4'-P-C4' energy: -35.969 flat angles P-C4'-P energy: -21.712 tors. eta vs tors. theta energy: -59.241 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: 408 Temperature: 1.150000 Total energy: -592.568879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.568879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.568879 (E_RNA) where: Base-Base interactions energy: -401.023 where: short stacking energy: -178.011 Base-Backbone interact. energy: 0.761 local terms energy: -192.306428 where: bonds (distance) C4'-P energy: -30.493 bonds (distance) P-C4' energy: -36.312 flat angles C4'-P-C4' energy: -41.665 flat angles P-C4'-P energy: -34.162 tors. eta vs tors. theta energy: -49.675 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: 1 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -577.791281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.791281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.791281 (E_RNA) where: Base-Base interactions energy: -388.600 where: short stacking energy: -151.673 Base-Backbone interact. energy: 2.258 local terms energy: -191.449806 where: bonds (distance) C4'-P energy: -40.438 bonds (distance) P-C4' energy: -42.225 flat angles C4'-P-C4' energy: -43.443 flat angles P-C4'-P energy: -25.958 tors. eta vs tors. theta energy: -39.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -372.157001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.157001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.157001 (E_RNA) where: Base-Base interactions energy: -230.617 where: short stacking energy: -112.657 Base-Backbone interact. energy: 0.656 local terms energy: -142.196415 where: bonds (distance) C4'-P energy: -31.422 bonds (distance) P-C4' energy: -33.575 flat angles C4'-P-C4' energy: -33.219 flat angles P-C4'-P energy: -11.790 tors. eta vs tors. theta energy: -32.191 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: 7 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -195.062771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.062771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.062771 (E_RNA) where: Base-Base interactions energy: -73.548 where: short stacking energy: -69.281 Base-Backbone interact. energy: 0.403 local terms energy: -121.917928 where: bonds (distance) C4'-P energy: -30.848 bonds (distance) P-C4' energy: -27.448 flat angles C4'-P-C4' energy: -41.797 flat angles P-C4'-P energy: -24.712 tors. eta vs tors. theta energy: 2.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -183.842995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.842995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.842995 (E_RNA) where: Base-Base interactions energy: -59.367 where: short stacking energy: -56.334 Base-Backbone interact. energy: -1.073 local terms energy: -123.402714 where: bonds (distance) C4'-P energy: -37.342 bonds (distance) P-C4' energy: -41.627 flat angles C4'-P-C4' energy: -31.407 flat angles P-C4'-P energy: -16.335 tors. eta vs tors. theta energy: 3.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -730.301310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.301310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.301310 (E_RNA) where: Base-Base interactions energy: -495.848 where: short stacking energy: -234.344 Base-Backbone interact. energy: -0.987 local terms energy: -233.467110 where: bonds (distance) C4'-P energy: -42.505 bonds (distance) P-C4' energy: -44.919 flat angles C4'-P-C4' energy: -44.537 flat angles P-C4'-P energy: -33.032 tors. eta vs tors. theta energy: -68.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -702.840484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.840484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.840484 (E_RNA) where: Base-Base interactions energy: -467.136 where: short stacking energy: -202.231 Base-Backbone interact. energy: -0.867 local terms energy: -234.837763 where: bonds (distance) C4'-P energy: -42.744 bonds (distance) P-C4' energy: -45.818 flat angles C4'-P-C4' energy: -45.089 flat angles P-C4'-P energy: -37.673 tors. eta vs tors. theta energy: -63.514 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: 3, replica: 10 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -649.175736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.175736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.175736 (E_RNA) where: Base-Base interactions energy: -436.343 where: short stacking energy: -187.861 Base-Backbone interact. energy: -0.648 local terms energy: -212.184963 where: bonds (distance) C4'-P energy: -35.464 bonds (distance) P-C4' energy: -39.913 flat angles C4'-P-C4' energy: -44.583 flat angles P-C4'-P energy: -34.807 tors. eta vs tors. theta energy: -57.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -661.454814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.454814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.454814 (E_RNA) where: Base-Base interactions energy: -457.640 where: short stacking energy: -194.840 Base-Backbone interact. energy: -0.216 local terms energy: -203.597975 where: bonds (distance) C4'-P energy: -35.458 bonds (distance) P-C4' energy: -38.929 flat angles C4'-P-C4' energy: -43.803 flat angles P-C4'-P energy: -25.477 tors. eta vs tors. theta energy: -59.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -609.245601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.245601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.245601 (E_RNA) where: Base-Base interactions energy: -417.072 where: short stacking energy: -198.298 Base-Backbone interact. energy: -0.107 local terms energy: -192.066674 where: bonds (distance) C4'-P energy: -34.148 bonds (distance) P-C4' energy: -34.650 flat angles C4'-P-C4' energy: -46.556 flat angles P-C4'-P energy: -22.169 tors. eta vs tors. theta energy: -54.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -590.765129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.765129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.765129 (E_RNA) where: Base-Base interactions energy: -400.456 where: short stacking energy: -166.139 Base-Backbone interact. energy: -0.101 local terms energy: -190.208136 where: bonds (distance) C4'-P energy: -39.927 bonds (distance) P-C4' energy: -38.439 flat angles C4'-P-C4' energy: -40.054 flat angles P-C4'-P energy: -28.682 tors. eta vs tors. theta energy: -43.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -566.263014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.263014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.263014 (E_RNA) where: Base-Base interactions energy: -390.133 where: short stacking energy: -167.307 Base-Backbone interact. energy: -0.177 local terms energy: -175.953308 where: bonds (distance) C4'-P energy: -26.217 bonds (distance) P-C4' energy: -34.893 flat angles C4'-P-C4' energy: -38.852 flat angles P-C4'-P energy: -26.878 tors. eta vs tors. theta energy: -49.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -361.251456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.251456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.251456 (E_RNA) where: Base-Base interactions energy: -223.790 where: short stacking energy: -99.054 Base-Backbone interact. energy: 0.031 local terms energy: -137.492997 where: bonds (distance) C4'-P energy: -32.919 bonds (distance) P-C4' energy: -29.505 flat angles C4'-P-C4' energy: -39.136 flat angles P-C4'-P energy: -23.107 tors. eta vs tors. theta energy: -12.827 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: 7 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -197.183008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.183008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.183008 (E_RNA) where: Base-Base interactions energy: -84.841 where: short stacking energy: -61.477 Base-Backbone interact. energy: 1.807 local terms energy: -114.149420 where: bonds (distance) C4'-P energy: -32.458 bonds (distance) P-C4' energy: -40.817 flat angles C4'-P-C4' energy: -24.750 flat angles P-C4'-P energy: -16.715 tors. eta vs tors. theta energy: 0.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -186.885637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.885637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.885637 (E_RNA) where: Base-Base interactions energy: -83.090 where: short stacking energy: -74.103 Base-Backbone interact. energy: -0.262 local terms energy: -103.533823 where: bonds (distance) C4'-P energy: -29.048 bonds (distance) P-C4' energy: -26.406 flat angles C4'-P-C4' energy: -29.268 flat angles P-C4'-P energy: -17.720 tors. eta vs tors. theta energy: -1.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -700.010173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.010173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.010173 (E_RNA) where: Base-Base interactions energy: -476.310 where: short stacking energy: -211.328 Base-Backbone interact. energy: -0.820 local terms energy: -222.880942 where: bonds (distance) C4'-P energy: -45.586 bonds (distance) P-C4' energy: -40.944 flat angles C4'-P-C4' energy: -47.837 flat angles P-C4'-P energy: -28.114 tors. eta vs tors. theta energy: -60.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -724.334727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.334727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.334727 (E_RNA) where: Base-Base interactions energy: -480.783 where: short stacking energy: -199.490 Base-Backbone interact. energy: -1.607 local terms energy: -241.944150 where: bonds (distance) C4'-P energy: -43.867 bonds (distance) P-C4' energy: -44.989 flat angles C4'-P-C4' energy: -48.191 flat angles P-C4'-P energy: -35.539 tors. eta vs tors. theta energy: -69.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -656.905616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.905616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.905616 (E_RNA) where: Base-Base interactions energy: -454.297 where: short stacking energy: -200.246 Base-Backbone interact. energy: -0.490 local terms energy: -202.118310 where: bonds (distance) C4'-P energy: -33.314 bonds (distance) P-C4' energy: -42.785 flat angles C4'-P-C4' energy: -43.987 flat angles P-C4'-P energy: -27.132 tors. eta vs tors. theta energy: -54.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -632.436091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.436091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.436091 (E_RNA) where: Base-Base interactions energy: -431.090 where: short stacking energy: -173.693 Base-Backbone interact. energy: 0.764 local terms energy: -202.110584 where: bonds (distance) C4'-P energy: -37.295 bonds (distance) P-C4' energy: -42.239 flat angles C4'-P-C4' energy: -39.858 flat angles P-C4'-P energy: -31.332 tors. eta vs tors. theta energy: -51.386 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: 1 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -617.520331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.520331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.520331 (E_RNA) where: Base-Base interactions energy: -434.061 where: short stacking energy: -182.280 Base-Backbone interact. energy: -0.440 local terms energy: -183.020101 where: bonds (distance) C4'-P energy: -25.792 bonds (distance) P-C4' energy: -38.464 flat angles C4'-P-C4' energy: -37.559 flat angles P-C4'-P energy: -27.135 tors. eta vs tors. theta energy: -54.070 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: 410 Temperature: 1.150000 Total energy: -599.153264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.153264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.153264 (E_RNA) where: Base-Base interactions energy: -399.488 where: short stacking energy: -155.679 Base-Backbone interact. energy: 0.224 local terms energy: -199.888398 where: bonds (distance) C4'-P energy: -36.345 bonds (distance) P-C4' energy: -40.111 flat angles C4'-P-C4' energy: -37.905 flat angles P-C4'-P energy: -34.879 tors. eta vs tors. theta energy: -50.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -549.729201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.729201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.729201 (E_RNA) where: Base-Base interactions energy: -373.907 where: short stacking energy: -152.938 Base-Backbone interact. energy: -0.694 local terms energy: -175.128386 where: bonds (distance) C4'-P energy: -35.165 bonds (distance) P-C4' energy: -35.828 flat angles C4'-P-C4' energy: -36.070 flat angles P-C4'-P energy: -25.928 tors. eta vs tors. theta energy: -42.137 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: 8 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -331.819166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.819166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.819166 (E_RNA) where: Base-Base interactions energy: -188.672 where: short stacking energy: -86.245 Base-Backbone interact. energy: 5.414 local terms energy: -148.560545 where: bonds (distance) C4'-P energy: -41.251 bonds (distance) P-C4' energy: -35.641 flat angles C4'-P-C4' energy: -32.876 flat angles P-C4'-P energy: -25.233 tors. eta vs tors. theta energy: -13.559 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: 9, replica: 7 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -195.788308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.788308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.788308 (E_RNA) where: Base-Base interactions energy: -87.462 where: short stacking energy: -64.182 Base-Backbone interact. energy: 1.072 local terms energy: -109.397893 where: bonds (distance) C4'-P energy: -35.840 bonds (distance) P-C4' energy: -31.211 flat angles C4'-P-C4' energy: -21.155 flat angles P-C4'-P energy: -21.528 tors. eta vs tors. theta energy: 0.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -180.937649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.937649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.937649 (E_RNA) where: Base-Base interactions energy: -65.312 where: short stacking energy: -48.207 Base-Backbone interact. energy: -0.324 local terms energy: -115.302265 where: bonds (distance) C4'-P energy: -35.986 bonds (distance) P-C4' energy: -36.645 flat angles C4'-P-C4' energy: -28.285 flat angles P-C4'-P energy: -17.926 tors. eta vs tors. theta energy: 3.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -701.752640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.752640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.752640 (E_RNA) where: Base-Base interactions energy: -477.618 where: short stacking energy: -203.863 Base-Backbone interact. energy: -1.040 local terms energy: -223.093855 where: bonds (distance) C4'-P energy: -44.646 bonds (distance) P-C4' energy: -37.566 flat angles C4'-P-C4' energy: -50.808 flat angles P-C4'-P energy: -31.236 tors. eta vs tors. theta energy: -58.837 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: 9 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -725.082113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.082113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.082113 (E_RNA) where: Base-Base interactions energy: -485.874 where: short stacking energy: -209.021 Base-Backbone interact. energy: -0.015 local terms energy: -239.193086 where: bonds (distance) C4'-P energy: -43.539 bonds (distance) P-C4' energy: -46.303 flat angles C4'-P-C4' energy: -49.320 flat angles P-C4'-P energy: -33.578 tors. eta vs tors. theta energy: -66.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -669.272187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.272187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.272187 (E_RNA) where: Base-Base interactions energy: -443.198 where: short stacking energy: -180.749 Base-Backbone interact. energy: -0.330 local terms energy: -225.744149 where: bonds (distance) C4'-P energy: -34.929 bonds (distance) P-C4' energy: -44.017 flat angles C4'-P-C4' energy: -47.680 flat angles P-C4'-P energy: -37.355 tors. eta vs tors. theta energy: -61.763 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: 4, replica: 1 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -639.978902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.978902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.978902 (E_RNA) where: Base-Base interactions energy: -424.485 where: short stacking energy: -182.540 Base-Backbone interact. energy: -0.285 local terms energy: -215.209048 where: bonds (distance) C4'-P energy: -38.516 bonds (distance) P-C4' energy: -43.814 flat angles C4'-P-C4' energy: -41.735 flat angles P-C4'-P energy: -31.262 tors. eta vs tors. theta energy: -59.883 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: 10 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -639.156664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.156664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.156664 (E_RNA) where: Base-Base interactions energy: -439.865 where: short stacking energy: -188.716 Base-Backbone interact. energy: -0.468 local terms energy: -198.823582 where: bonds (distance) C4'-P energy: -39.795 bonds (distance) P-C4' energy: -28.138 flat angles C4'-P-C4' energy: -41.769 flat angles P-C4'-P energy: -33.462 tors. eta vs tors. theta energy: -55.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -582.892495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.892495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.892495 (E_RNA) where: Base-Base interactions energy: -391.589 where: short stacking energy: -165.910 Base-Backbone interact. energy: -0.104 local terms energy: -191.198953 where: bonds (distance) C4'-P energy: -38.445 bonds (distance) P-C4' energy: -33.627 flat angles C4'-P-C4' energy: -42.426 flat angles P-C4'-P energy: -26.470 tors. eta vs tors. theta energy: -50.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -565.879791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.879791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.879791 (E_RNA) where: Base-Base interactions energy: -377.091 where: short stacking energy: -161.568 Base-Backbone interact. energy: -0.179 local terms energy: -188.609160 where: bonds (distance) C4'-P energy: -35.623 bonds (distance) P-C4' energy: -39.563 flat angles C4'-P-C4' energy: -41.833 flat angles P-C4'-P energy: -20.459 tors. eta vs tors. theta energy: -51.132 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: 8 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -322.352963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.352963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.352963 (E_RNA) where: Base-Base interactions energy: -165.153 where: short stacking energy: -95.973 Base-Backbone interact. energy: -1.049 local terms energy: -156.150622 where: bonds (distance) C4'-P energy: -37.522 bonds (distance) P-C4' energy: -41.166 flat angles C4'-P-C4' energy: -37.721 flat angles P-C4'-P energy: -22.681 tors. eta vs tors. theta energy: -17.061 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: 9, replica: 7 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -206.542938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.542938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.542938 (E_RNA) where: Base-Base interactions energy: -82.435 where: short stacking energy: -63.806 Base-Backbone interact. energy: -0.522 local terms energy: -123.585645 where: bonds (distance) C4'-P energy: -36.403 bonds (distance) P-C4' energy: -31.650 flat angles C4'-P-C4' energy: -38.283 flat angles P-C4'-P energy: -12.380 tors. eta vs tors. theta energy: -4.869 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: 2 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -197.894521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.894521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.894521 (E_RNA) where: Base-Base interactions energy: -62.561 where: short stacking energy: -43.439 Base-Backbone interact. energy: -0.307 local terms energy: -135.026945 where: bonds (distance) C4'-P energy: -39.489 bonds (distance) P-C4' energy: -40.638 flat angles C4'-P-C4' energy: -33.208 flat angles P-C4'-P energy: -22.145 tors. eta vs tors. theta energy: 0.454 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: 5 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -722.095271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.095271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.095271 (E_RNA) where: Base-Base interactions energy: -488.454 where: short stacking energy: -211.299 Base-Backbone interact. energy: -0.613 local terms energy: -233.027896 where: bonds (distance) C4'-P energy: -42.614 bonds (distance) P-C4' energy: -43.799 flat angles C4'-P-C4' energy: -42.789 flat angles P-C4'-P energy: -33.496 tors. eta vs tors. theta energy: -70.329 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: 2, replica: 9 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -716.981004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.981004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.981004 (E_RNA) where: Base-Base interactions energy: -484.076 where: short stacking energy: -209.009 Base-Backbone interact. energy: -0.272 local terms energy: -232.633396 where: bonds (distance) C4'-P energy: -36.703 bonds (distance) P-C4' energy: -47.124 flat angles C4'-P-C4' energy: -43.124 flat angles P-C4'-P energy: -34.792 tors. eta vs tors. theta energy: -70.891 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: 1 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -652.812349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.812349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.812349 (E_RNA) where: Base-Base interactions energy: -437.015 where: short stacking energy: -185.630 Base-Backbone interact. energy: -0.157 local terms energy: -215.640428 where: bonds (distance) C4'-P energy: -37.980 bonds (distance) P-C4' energy: -42.174 flat angles C4'-P-C4' energy: -48.922 flat angles P-C4'-P energy: -31.745 tors. eta vs tors. theta energy: -54.819 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: 3 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -663.296250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.296250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.296250 (E_RNA) where: Base-Base interactions energy: -457.418 where: short stacking energy: -184.551 Base-Backbone interact. energy: -0.917 local terms energy: -204.960863 where: bonds (distance) C4'-P energy: -40.210 bonds (distance) P-C4' energy: -34.216 flat angles C4'-P-C4' energy: -43.145 flat angles P-C4'-P energy: -28.208 tors. eta vs tors. theta energy: -59.182 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: 10 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -615.308414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.308414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.308414 (E_RNA) where: Base-Base interactions energy: -425.792 where: short stacking energy: -179.962 Base-Backbone interact. energy: 3.052 local terms energy: -192.568783 where: bonds (distance) C4'-P energy: -34.237 bonds (distance) P-C4' energy: -40.267 flat angles C4'-P-C4' energy: -40.637 flat angles P-C4'-P energy: -22.340 tors. eta vs tors. theta energy: -55.088 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: 4 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -565.581550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.581550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.581550 (E_RNA) where: Base-Base interactions energy: -377.637 where: short stacking energy: -164.378 Base-Backbone interact. energy: 0.430 local terms energy: -188.374409 where: bonds (distance) C4'-P energy: -37.067 bonds (distance) P-C4' energy: -38.870 flat angles C4'-P-C4' energy: -43.594 flat angles P-C4'-P energy: -22.147 tors. eta vs tors. theta energy: -46.696 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: 6 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -529.459967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.459967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.459967 (E_RNA) where: Base-Base interactions energy: -353.100 where: short stacking energy: -166.343 Base-Backbone interact. energy: -0.081 local terms energy: -176.278681 where: bonds (distance) C4'-P energy: -41.014 bonds (distance) P-C4' energy: -35.108 flat angles C4'-P-C4' energy: -37.712 flat angles P-C4'-P energy: -22.666 tors. eta vs tors. theta energy: -39.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -253.782393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.782393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.782393 (E_RNA) where: Base-Base interactions energy: -132.416 where: short stacking energy: -59.245 Base-Backbone interact. energy: -1.239 local terms energy: -120.127490 where: bonds (distance) C4'-P energy: -37.087 bonds (distance) P-C4' energy: -36.001 flat angles C4'-P-C4' energy: -30.387 flat angles P-C4'-P energy: -21.605 tors. eta vs tors. theta energy: 4.951 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: 7 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -195.299248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.299248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.299248 (E_RNA) where: Base-Base interactions energy: -73.587 where: short stacking energy: -50.849 Base-Backbone interact. energy: -0.601 local terms energy: -121.111132 where: bonds (distance) C4'-P energy: -35.604 bonds (distance) P-C4' energy: -29.018 flat angles C4'-P-C4' energy: -34.683 flat angles P-C4'-P energy: -22.754 tors. eta vs tors. theta energy: 0.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -176.001186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.001186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.001186 (E_RNA) where: Base-Base interactions energy: -68.830 where: short stacking energy: -38.487 Base-Backbone interact. energy: 0.264 local terms energy: -107.435275 where: bonds (distance) C4'-P energy: -32.589 bonds (distance) P-C4' energy: -40.170 flat angles C4'-P-C4' energy: -28.916 flat angles P-C4'-P energy: -11.142 tors. eta vs tors. theta energy: 5.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -731.394197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.394197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.394197 (E_RNA) where: Base-Base interactions energy: -495.181 where: short stacking energy: -215.992 Base-Backbone interact. energy: -1.108 local terms energy: -235.105337 where: bonds (distance) C4'-P energy: -42.276 bonds (distance) P-C4' energy: -46.010 flat angles C4'-P-C4' energy: -48.233 flat angles P-C4'-P energy: -34.129 tors. eta vs tors. theta energy: -64.457 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: 413 Temperature: 0.950000 Total energy: -717.820531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.820531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.820531 (E_RNA) where: Base-Base interactions energy: -491.919 where: short stacking energy: -216.885 Base-Backbone interact. energy: 2.262 local terms energy: -228.163795 where: bonds (distance) C4'-P energy: -33.968 bonds (distance) P-C4' energy: -42.939 flat angles C4'-P-C4' energy: -47.374 flat angles P-C4'-P energy: -34.070 tors. eta vs tors. theta energy: -69.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -661.348471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.348471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.348471 (E_RNA) where: Base-Base interactions energy: -442.760 where: short stacking energy: -185.543 Base-Backbone interact. energy: 1.702 local terms energy: -220.289629 where: bonds (distance) C4'-P energy: -44.468 bonds (distance) P-C4' energy: -38.744 flat angles C4'-P-C4' energy: -48.028 flat angles P-C4'-P energy: -35.612 tors. eta vs tors. theta energy: -53.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -671.407744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.407744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.407744 (E_RNA) where: Base-Base interactions energy: -449.272 where: short stacking energy: -194.155 Base-Backbone interact. energy: 0.327 local terms energy: -222.463387 where: bonds (distance) C4'-P energy: -35.204 bonds (distance) P-C4' energy: -38.391 flat angles C4'-P-C4' energy: -47.301 flat angles P-C4'-P energy: -37.585 tors. eta vs tors. theta energy: -63.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -637.420814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.420814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.420814 (E_RNA) where: Base-Base interactions energy: -430.178 where: short stacking energy: -187.024 Base-Backbone interact. energy: -0.648 local terms energy: -206.594399 where: bonds (distance) C4'-P energy: -37.131 bonds (distance) P-C4' energy: -41.712 flat angles C4'-P-C4' energy: -45.640 flat angles P-C4'-P energy: -27.289 tors. eta vs tors. theta energy: -54.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -558.142786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.142786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.142786 (E_RNA) where: Base-Base interactions energy: -378.301 where: short stacking energy: -156.513 Base-Backbone interact. energy: -0.653 local terms energy: -179.189596 where: bonds (distance) C4'-P energy: -27.878 bonds (distance) P-C4' energy: -30.722 flat angles C4'-P-C4' energy: -45.163 flat angles P-C4'-P energy: -26.762 tors. eta vs tors. theta energy: -48.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -589.604436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.604436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.604436 (E_RNA) where: Base-Base interactions energy: -395.995 where: short stacking energy: -162.839 Base-Backbone interact. energy: -0.256 local terms energy: -193.353401 where: bonds (distance) C4'-P energy: -28.618 bonds (distance) P-C4' energy: -41.458 flat angles C4'-P-C4' energy: -39.933 flat angles P-C4'-P energy: -30.362 tors. eta vs tors. theta energy: -52.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -277.550246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.550246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.550246 (E_RNA) where: Base-Base interactions energy: -129.562 where: short stacking energy: -77.549 Base-Backbone interact. energy: 1.277 local terms energy: -149.266121 where: bonds (distance) C4'-P energy: -30.807 bonds (distance) P-C4' energy: -42.527 flat angles C4'-P-C4' energy: -37.334 flat angles P-C4'-P energy: -21.367 tors. eta vs tors. theta energy: -17.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -187.931911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.931911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.931911 (E_RNA) where: Base-Base interactions energy: -71.240 where: short stacking energy: -62.185 Base-Backbone interact. energy: 0.628 local terms energy: -117.319743 where: bonds (distance) C4'-P energy: -33.291 bonds (distance) P-C4' energy: -31.014 flat angles C4'-P-C4' energy: -39.521 flat angles P-C4'-P energy: -17.578 tors. eta vs tors. theta energy: 4.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -188.012664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.012664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.012664 (E_RNA) where: Base-Base interactions energy: -66.645 where: short stacking energy: -65.666 Base-Backbone interact. energy: -0.012 local terms energy: -121.355769 where: bonds (distance) C4'-P energy: -28.188 bonds (distance) P-C4' energy: -36.233 flat angles C4'-P-C4' energy: -29.150 flat angles P-C4'-P energy: -21.955 tors. eta vs tors. theta energy: -5.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -699.654006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.654006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.654006 (E_RNA) where: Base-Base interactions energy: -487.512 where: short stacking energy: -212.501 Base-Backbone interact. energy: -0.257 local terms energy: -211.885360 where: bonds (distance) C4'-P energy: -43.168 bonds (distance) P-C4' energy: -40.548 flat angles C4'-P-C4' energy: -39.880 flat angles P-C4'-P energy: -25.536 tors. eta vs tors. theta energy: -62.752 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: 5 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -709.429357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.429357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.429357 (E_RNA) where: Base-Base interactions energy: -482.131 where: short stacking energy: -224.220 Base-Backbone interact. energy: -1.966 local terms energy: -225.331571 where: bonds (distance) C4'-P energy: -39.737 bonds (distance) P-C4' energy: -42.052 flat angles C4'-P-C4' energy: -44.226 flat angles P-C4'-P energy: -32.681 tors. eta vs tors. theta energy: -66.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -693.129542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.129542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.129542 (E_RNA) where: Base-Base interactions energy: -466.650 where: short stacking energy: -217.363 Base-Backbone interact. energy: -0.581 local terms energy: -225.898584 where: bonds (distance) C4'-P energy: -42.540 bonds (distance) P-C4' energy: -41.301 flat angles C4'-P-C4' energy: -41.641 flat angles P-C4'-P energy: -33.262 tors. eta vs tors. theta energy: -67.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -632.406589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.406589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.406589 (E_RNA) where: Base-Base interactions energy: -421.243 where: short stacking energy: -180.015 Base-Backbone interact. energy: -1.248 local terms energy: -209.914996 where: bonds (distance) C4'-P energy: -37.425 bonds (distance) P-C4' energy: -39.833 flat angles C4'-P-C4' energy: -41.511 flat angles P-C4'-P energy: -32.969 tors. eta vs tors. theta energy: -58.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -655.191730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.191730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.191730 (E_RNA) where: Base-Base interactions energy: -446.378 where: short stacking energy: -199.882 Base-Backbone interact. energy: 2.232 local terms energy: -211.046061 where: bonds (distance) C4'-P energy: -36.992 bonds (distance) P-C4' energy: -34.762 flat angles C4'-P-C4' energy: -47.641 flat angles P-C4'-P energy: -34.120 tors. eta vs tors. theta energy: -57.530 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: 4 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -561.568329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.568329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.568329 (E_RNA) where: Base-Base interactions energy: -372.468 where: short stacking energy: -172.687 Base-Backbone interact. energy: -0.103 local terms energy: -188.996982 where: bonds (distance) C4'-P energy: -41.864 bonds (distance) P-C4' energy: -36.497 flat angles C4'-P-C4' energy: -39.444 flat angles P-C4'-P energy: -24.637 tors. eta vs tors. theta energy: -46.555 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: 6 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -565.508166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.508166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.508166 (E_RNA) where: Base-Base interactions energy: -380.310 where: short stacking energy: -155.692 Base-Backbone interact. energy: -0.562 local terms energy: -184.636691 where: bonds (distance) C4'-P energy: -38.858 bonds (distance) P-C4' energy: -39.024 flat angles C4'-P-C4' energy: -39.452 flat angles P-C4'-P energy: -24.199 tors. eta vs tors. theta energy: -43.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -269.972585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.972585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.972585 (E_RNA) where: Base-Base interactions energy: -136.461 where: short stacking energy: -74.938 Base-Backbone interact. energy: -0.545 local terms energy: -132.966592 where: bonds (distance) C4'-P energy: -37.431 bonds (distance) P-C4' energy: -34.888 flat angles C4'-P-C4' energy: -23.120 flat angles P-C4'-P energy: -24.400 tors. eta vs tors. theta energy: -13.128 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: 2 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -214.551705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.551705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.551705 (E_RNA) where: Base-Base interactions energy: -85.079 where: short stacking energy: -65.620 Base-Backbone interact. energy: 1.204 local terms energy: -130.676656 where: bonds (distance) C4'-P energy: -29.676 bonds (distance) P-C4' energy: -32.179 flat angles C4'-P-C4' energy: -35.022 flat angles P-C4'-P energy: -18.389 tors. eta vs tors. theta energy: -15.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -176.451083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.451083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.451083 (E_RNA) where: Base-Base interactions energy: -62.183 where: short stacking energy: -53.197 Base-Backbone interact. energy: 2.309 local terms energy: -116.576356 where: bonds (distance) C4'-P energy: -34.678 bonds (distance) P-C4' energy: -35.212 flat angles C4'-P-C4' energy: -39.902 flat angles P-C4'-P energy: -13.101 tors. eta vs tors. theta energy: 6.316 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: 9 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -713.011022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.011022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.011022 (E_RNA) where: Base-Base interactions energy: -478.973 where: short stacking energy: -200.344 Base-Backbone interact. energy: -0.103 local terms energy: -233.934544 where: bonds (distance) C4'-P energy: -44.836 bonds (distance) P-C4' energy: -46.793 flat angles C4'-P-C4' energy: -46.590 flat angles P-C4'-P energy: -31.642 tors. eta vs tors. theta energy: -64.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -711.326147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.326147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.326147 (E_RNA) where: Base-Base interactions energy: -477.487 where: short stacking energy: -202.666 Base-Backbone interact. energy: -0.404 local terms energy: -233.434630 where: bonds (distance) C4'-P energy: -42.992 bonds (distance) P-C4' energy: -37.312 flat angles C4'-P-C4' energy: -48.529 flat angles P-C4'-P energy: -39.584 tors. eta vs tors. theta energy: -65.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -679.848165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.848165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.848165 (E_RNA) where: Base-Base interactions energy: -465.115 where: short stacking energy: -193.832 Base-Backbone interact. energy: -1.280 local terms energy: -213.453551 where: bonds (distance) C4'-P energy: -35.498 bonds (distance) P-C4' energy: -41.692 flat angles C4'-P-C4' energy: -46.522 flat angles P-C4'-P energy: -26.827 tors. eta vs tors. theta energy: -62.914 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: 10 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -665.632065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.632065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.632065 (E_RNA) where: Base-Base interactions energy: -458.875 where: short stacking energy: -197.899 Base-Backbone interact. energy: -0.446 local terms energy: -206.311176 where: bonds (distance) C4'-P energy: -33.473 bonds (distance) P-C4' energy: -42.420 flat angles C4'-P-C4' energy: -43.276 flat angles P-C4'-P energy: -26.928 tors. eta vs tors. theta energy: -60.215 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: 1 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -620.676905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.676905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.676905 (E_RNA) where: Base-Base interactions energy: -439.320 where: short stacking energy: -174.768 Base-Backbone interact. energy: 0.404 local terms energy: -181.761514 where: bonds (distance) C4'-P energy: -37.824 bonds (distance) P-C4' energy: -34.472 flat angles C4'-P-C4' energy: -39.592 flat angles P-C4'-P energy: -18.126 tors. eta vs tors. theta energy: -51.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -593.079811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.079811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.079811 (E_RNA) where: Base-Base interactions energy: -398.626 where: short stacking energy: -181.938 Base-Backbone interact. energy: -0.004 local terms energy: -194.449973 where: bonds (distance) C4'-P energy: -27.792 bonds (distance) P-C4' energy: -42.348 flat angles C4'-P-C4' energy: -46.512 flat angles P-C4'-P energy: -28.273 tors. eta vs tors. theta energy: -49.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -543.567338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.567338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.567338 (E_RNA) where: Base-Base interactions energy: -362.570 where: short stacking energy: -154.404 Base-Backbone interact. energy: 1.048 local terms energy: -182.045130 where: bonds (distance) C4'-P energy: -35.013 bonds (distance) P-C4' energy: -30.551 flat angles C4'-P-C4' energy: -44.057 flat angles P-C4'-P energy: -29.417 tors. eta vs tors. theta energy: -43.008 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: 8 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -278.322852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.322852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.322852 (E_RNA) where: Base-Base interactions energy: -151.429 where: short stacking energy: -82.806 Base-Backbone interact. energy: -1.101 local terms energy: -125.793374 where: bonds (distance) C4'-P energy: -27.484 bonds (distance) P-C4' energy: -33.674 flat angles C4'-P-C4' energy: -28.817 flat angles P-C4'-P energy: -17.632 tors. eta vs tors. theta energy: -18.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -198.886032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.886032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.886032 (E_RNA) where: Base-Base interactions energy: -79.118 where: short stacking energy: -66.934 Base-Backbone interact. energy: -2.052 local terms energy: -117.715880 where: bonds (distance) C4'-P energy: -29.146 bonds (distance) P-C4' energy: -30.082 flat angles C4'-P-C4' energy: -27.308 flat angles P-C4'-P energy: -19.952 tors. eta vs tors. theta energy: -11.228 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: 7 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -206.036690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.036690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.036690 (E_RNA) where: Base-Base interactions energy: -100.325 where: short stacking energy: -70.059 Base-Backbone interact. energy: -3.240 local terms energy: -102.471868 where: bonds (distance) C4'-P energy: -27.786 bonds (distance) P-C4' energy: -30.385 flat angles C4'-P-C4' energy: -23.251 flat angles P-C4'-P energy: -23.003 tors. eta vs tors. theta energy: 1.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -730.509138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.509138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.509138 (E_RNA) where: Base-Base interactions energy: -495.785 where: short stacking energy: -211.006 Base-Backbone interact. energy: -0.702 local terms energy: -234.021382 where: bonds (distance) C4'-P energy: -42.517 bonds (distance) P-C4' energy: -45.859 flat angles C4'-P-C4' energy: -46.970 flat angles P-C4'-P energy: -34.612 tors. eta vs tors. theta energy: -64.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -715.710572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.710572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.710572 (E_RNA) where: Base-Base interactions energy: -488.972 where: short stacking energy: -216.049 Base-Backbone interact. energy: -0.485 local terms energy: -226.253497 where: bonds (distance) C4'-P energy: -36.733 bonds (distance) P-C4' energy: -40.375 flat angles C4'-P-C4' energy: -44.685 flat angles P-C4'-P energy: -37.374 tors. eta vs tors. theta energy: -67.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -686.495573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.495573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.495573 (E_RNA) where: Base-Base interactions energy: -478.995 where: short stacking energy: -208.565 Base-Backbone interact. energy: -0.454 local terms energy: -207.046334 where: bonds (distance) C4'-P energy: -37.390 bonds (distance) P-C4' energy: -32.105 flat angles C4'-P-C4' energy: -43.440 flat angles P-C4'-P energy: -24.760 tors. eta vs tors. theta energy: -69.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -654.064829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.064829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.064829 (E_RNA) where: Base-Base interactions energy: -448.319 where: short stacking energy: -184.073 Base-Backbone interact. energy: -0.959 local terms energy: -204.786912 where: bonds (distance) C4'-P energy: -38.020 bonds (distance) P-C4' energy: -47.733 flat angles C4'-P-C4' energy: -38.180 flat angles P-C4'-P energy: -29.594 tors. eta vs tors. theta energy: -51.260 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: 416 Temperature: 1.100000 Total energy: -618.446507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.446507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.446507 (E_RNA) where: Base-Base interactions energy: -419.220 where: short stacking energy: -179.398 Base-Backbone interact. energy: -0.877 local terms energy: -198.350194 where: bonds (distance) C4'-P energy: -39.206 bonds (distance) P-C4' energy: -35.522 flat angles C4'-P-C4' energy: -37.358 flat angles P-C4'-P energy: -31.527 tors. eta vs tors. theta energy: -54.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -602.876139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.876139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.876139 (E_RNA) where: Base-Base interactions energy: -399.165 where: short stacking energy: -186.392 Base-Backbone interact. energy: -0.128 local terms energy: -203.582681 where: bonds (distance) C4'-P energy: -37.703 bonds (distance) P-C4' energy: -39.247 flat angles C4'-P-C4' energy: -39.275 flat angles P-C4'-P energy: -25.305 tors. eta vs tors. theta energy: -62.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -537.267026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.267026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.267026 (E_RNA) where: Base-Base interactions energy: -364.763 where: short stacking energy: -157.429 Base-Backbone interact. energy: -0.527 local terms energy: -171.976529 where: bonds (distance) C4'-P energy: -20.466 bonds (distance) P-C4' energy: -35.756 flat angles C4'-P-C4' energy: -42.360 flat angles P-C4'-P energy: -31.041 tors. eta vs tors. theta energy: -42.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -265.740651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.740651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.740651 (E_RNA) where: Base-Base interactions energy: -136.656 where: short stacking energy: -66.610 Base-Backbone interact. energy: -0.621 local terms energy: -128.464042 where: bonds (distance) C4'-P energy: -40.856 bonds (distance) P-C4' energy: -38.429 flat angles C4'-P-C4' energy: -27.061 flat angles P-C4'-P energy: -18.134 tors. eta vs tors. theta energy: -3.985 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: 7 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -226.265070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.265070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.265070 (E_RNA) where: Base-Base interactions energy: -92.986 where: short stacking energy: -72.698 Base-Backbone interact. energy: -0.642 local terms energy: -132.636575 where: bonds (distance) C4'-P energy: -31.891 bonds (distance) P-C4' energy: -35.793 flat angles C4'-P-C4' energy: -40.716 flat angles P-C4'-P energy: -21.491 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: 416 Temperature: 1.350000 Total energy: -198.492864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.492864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.492864 (E_RNA) where: Base-Base interactions energy: -67.038 where: short stacking energy: -53.900 Base-Backbone interact. energy: 3.703 local terms energy: -135.157558 where: bonds (distance) C4'-P energy: -39.199 bonds (distance) P-C4' energy: -42.259 flat angles C4'-P-C4' energy: -37.246 flat angles P-C4'-P energy: -15.217 tors. eta vs tors. theta energy: -1.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -710.764133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.764133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.764133 (E_RNA) where: Base-Base interactions energy: -474.201 where: short stacking energy: -208.821 Base-Backbone interact. energy: 0.248 local terms energy: -236.811264 where: bonds (distance) C4'-P energy: -43.581 bonds (distance) P-C4' energy: -43.707 flat angles C4'-P-C4' energy: -44.036 flat angles P-C4'-P energy: -38.340 tors. eta vs tors. theta energy: -67.146 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: 3 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -679.670263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.670263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.670263 (E_RNA) where: Base-Base interactions energy: -461.873 where: short stacking energy: -191.803 Base-Backbone interact. energy: -1.218 local terms energy: -216.579499 where: bonds (distance) C4'-P energy: -39.429 bonds (distance) P-C4' energy: -46.633 flat angles C4'-P-C4' energy: -46.663 flat angles P-C4'-P energy: -27.841 tors. eta vs tors. theta energy: -56.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -700.938564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.938564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.938564 (E_RNA) where: Base-Base interactions energy: -476.034 where: short stacking energy: -201.540 Base-Backbone interact. energy: -0.653 local terms energy: -224.251696 where: bonds (distance) C4'-P energy: -38.656 bonds (distance) P-C4' energy: -42.701 flat angles C4'-P-C4' energy: -49.519 flat angles P-C4'-P energy: -31.734 tors. eta vs tors. theta energy: -61.642 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: 4, replica: 1 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -649.186713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.186713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.186713 (E_RNA) where: Base-Base interactions energy: -433.786 where: short stacking energy: -189.504 Base-Backbone interact. energy: -0.195 local terms energy: -215.205100 where: bonds (distance) C4'-P energy: -44.228 bonds (distance) P-C4' energy: -34.743 flat angles C4'-P-C4' energy: -42.413 flat angles P-C4'-P energy: -38.086 tors. eta vs tors. theta energy: -55.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -612.602527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.602527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.602527 (E_RNA) where: Base-Base interactions energy: -408.564 where: short stacking energy: -177.807 Base-Backbone interact. energy: -0.848 local terms energy: -203.190655 where: bonds (distance) C4'-P energy: -32.357 bonds (distance) P-C4' energy: -40.426 flat angles C4'-P-C4' energy: -40.981 flat angles P-C4'-P energy: -33.674 tors. eta vs tors. theta energy: -55.753 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: 6 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -570.995028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.995028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.995028 (E_RNA) where: Base-Base interactions energy: -387.207 where: short stacking energy: -166.301 Base-Backbone interact. energy: -0.459 local terms energy: -183.329593 where: bonds (distance) C4'-P energy: -39.982 bonds (distance) P-C4' energy: -33.699 flat angles C4'-P-C4' energy: -34.029 flat angles P-C4'-P energy: -27.233 tors. eta vs tors. theta energy: -48.386 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: 7, replica: 4 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -545.805866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.805866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.805866 (E_RNA) where: Base-Base interactions energy: -351.346 where: short stacking energy: -150.325 Base-Backbone interact. energy: -0.427 local terms energy: -194.033624 where: bonds (distance) C4'-P energy: -32.898 bonds (distance) P-C4' energy: -39.426 flat angles C4'-P-C4' energy: -40.442 flat angles P-C4'-P energy: -36.015 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: 8, replica: 8 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -280.765839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.765839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.765839 (E_RNA) where: Base-Base interactions energy: -122.982 where: short stacking energy: -78.232 Base-Backbone interact. energy: -0.171 local terms energy: -157.612843 where: bonds (distance) C4'-P energy: -41.878 bonds (distance) P-C4' energy: -39.568 flat angles C4'-P-C4' energy: -36.603 flat angles P-C4'-P energy: -19.901 tors. eta vs tors. theta energy: -19.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -220.249451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.249451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.249451 (E_RNA) where: Base-Base interactions energy: -105.493 where: short stacking energy: -71.745 Base-Backbone interact. energy: -0.796 local terms energy: -113.960459 where: bonds (distance) C4'-P energy: -28.495 bonds (distance) P-C4' energy: -38.681 flat angles C4'-P-C4' energy: -31.674 flat angles P-C4'-P energy: -9.350 tors. eta vs tors. theta energy: -5.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -174.916029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.916029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.916029 (E_RNA) where: Base-Base interactions energy: -52.969 where: short stacking energy: -47.691 Base-Backbone interact. energy: -1.893 local terms energy: -120.054019 where: bonds (distance) C4'-P energy: -36.002 bonds (distance) P-C4' energy: -41.614 flat angles C4'-P-C4' energy: -27.619 flat angles P-C4'-P energy: -24.828 tors. eta vs tors. theta energy: 10.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -697.641318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.641318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.641318 (E_RNA) where: Base-Base interactions energy: -473.912 where: short stacking energy: -202.492 Base-Backbone interact. energy: -0.181 local terms energy: -223.548736 where: bonds (distance) C4'-P energy: -40.164 bonds (distance) P-C4' energy: -42.787 flat angles C4'-P-C4' energy: -46.877 flat angles P-C4'-P energy: -30.934 tors. eta vs tors. theta energy: -62.786 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: 9 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -706.159102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.159102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.159102 (E_RNA) where: Base-Base interactions energy: -475.334 where: short stacking energy: -212.432 Base-Backbone interact. energy: 1.806 local terms energy: -232.630780 where: bonds (distance) C4'-P energy: -46.386 bonds (distance) P-C4' energy: -42.627 flat angles C4'-P-C4' energy: -41.889 flat angles P-C4'-P energy: -37.013 tors. eta vs tors. theta energy: -64.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -695.563897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.563897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.563897 (E_RNA) where: Base-Base interactions energy: -484.255 where: short stacking energy: -204.778 Base-Backbone interact. energy: 0.050 local terms energy: -211.358623 where: bonds (distance) C4'-P energy: -33.499 bonds (distance) P-C4' energy: -38.213 flat angles C4'-P-C4' energy: -46.317 flat angles P-C4'-P energy: -31.857 tors. eta vs tors. theta energy: -61.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -629.090279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.090279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.090279 (E_RNA) where: Base-Base interactions energy: -436.344 where: short stacking energy: -174.259 Base-Backbone interact. energy: 0.222 local terms energy: -192.967692 where: bonds (distance) C4'-P energy: -28.031 bonds (distance) P-C4' energy: -43.154 flat angles C4'-P-C4' energy: -39.855 flat angles P-C4'-P energy: -30.673 tors. eta vs tors. theta energy: -51.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -651.419477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.419477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.419477 (E_RNA) where: Base-Base interactions energy: -438.652 where: short stacking energy: -190.596 Base-Backbone interact. energy: -0.592 local terms energy: -212.175693 where: bonds (distance) C4'-P energy: -41.853 bonds (distance) P-C4' energy: -39.741 flat angles C4'-P-C4' energy: -41.599 flat angles P-C4'-P energy: -32.070 tors. eta vs tors. theta energy: -56.913 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: 418 Temperature: 1.150000 Total energy: -601.118718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.118718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.118718 (E_RNA) where: Base-Base interactions energy: -411.039 where: short stacking energy: -177.521 Base-Backbone interact. energy: -0.663 local terms energy: -189.416562 where: bonds (distance) C4'-P energy: -29.733 bonds (distance) P-C4' energy: -38.023 flat angles C4'-P-C4' energy: -44.811 flat angles P-C4'-P energy: -25.044 tors. eta vs tors. theta energy: -51.805 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: 4 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -539.509206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.509206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.509206 (E_RNA) where: Base-Base interactions energy: -351.267 where: short stacking energy: -144.511 Base-Backbone interact. energy: -0.334 local terms energy: -187.908302 where: bonds (distance) C4'-P energy: -38.289 bonds (distance) P-C4' energy: -36.755 flat angles C4'-P-C4' energy: -45.926 flat angles P-C4'-P energy: -26.401 tors. eta vs tors. theta energy: -40.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -286.457588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.457588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.457588 (E_RNA) where: Base-Base interactions energy: -151.927 where: short stacking energy: -76.084 Base-Backbone interact. energy: -2.542 local terms energy: -131.988362 where: bonds (distance) C4'-P energy: -37.197 bonds (distance) P-C4' energy: -40.173 flat angles C4'-P-C4' energy: -34.837 flat angles P-C4'-P energy: -12.712 tors. eta vs tors. theta energy: -7.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -195.136280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.136280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.136280 (E_RNA) where: Base-Base interactions energy: -80.791 where: short stacking energy: -55.502 Base-Backbone interact. energy: 1.865 local terms energy: -116.210113 where: bonds (distance) C4'-P energy: -39.583 bonds (distance) P-C4' energy: -29.365 flat angles C4'-P-C4' energy: -24.516 flat angles P-C4'-P energy: -21.726 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: 7 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -191.940646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.940646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.940646 (E_RNA) where: Base-Base interactions energy: -70.262 where: short stacking energy: -29.171 Base-Backbone interact. energy: -0.561 local terms energy: -121.117161 where: bonds (distance) C4'-P energy: -33.436 bonds (distance) P-C4' energy: -35.058 flat angles C4'-P-C4' energy: -35.216 flat angles P-C4'-P energy: -17.493 tors. eta vs tors. theta energy: 0.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -694.336275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.336275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.336275 (E_RNA) where: Base-Base interactions energy: -473.746 where: short stacking energy: -212.170 Base-Backbone interact. energy: -0.015 local terms energy: -220.574799 where: bonds (distance) C4'-P energy: -41.485 bonds (distance) P-C4' energy: -46.711 flat angles C4'-P-C4' energy: -40.745 flat angles P-C4'-P energy: -32.701 tors. eta vs tors. theta energy: -58.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -692.666025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.666025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.666025 (E_RNA) where: Base-Base interactions energy: -479.953 where: short stacking energy: -193.124 Base-Backbone interact. energy: 0.319 local terms energy: -213.031701 where: bonds (distance) C4'-P energy: -41.854 bonds (distance) P-C4' energy: -42.049 flat angles C4'-P-C4' energy: -39.170 flat angles P-C4'-P energy: -31.683 tors. eta vs tors. theta energy: -58.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -690.569067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.569067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.569067 (E_RNA) where: Base-Base interactions energy: -480.455 where: short stacking energy: -210.582 Base-Backbone interact. energy: -0.131 local terms energy: -209.983607 where: bonds (distance) C4'-P energy: -33.347 bonds (distance) P-C4' energy: -36.716 flat angles C4'-P-C4' energy: -46.775 flat angles P-C4'-P energy: -32.797 tors. eta vs tors. theta energy: -60.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -635.782437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.782437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.782437 (E_RNA) where: Base-Base interactions energy: -444.747 where: short stacking energy: -191.431 Base-Backbone interact. energy: -0.090 local terms energy: -190.945747 where: bonds (distance) C4'-P energy: -30.224 bonds (distance) P-C4' energy: -38.753 flat angles C4'-P-C4' energy: -44.826 flat angles P-C4'-P energy: -21.843 tors. eta vs tors. theta energy: -55.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -617.412415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.412415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.412415 (E_RNA) where: Base-Base interactions energy: -420.653 where: short stacking energy: -175.712 Base-Backbone interact. energy: 1.858 local terms energy: -198.617227 where: bonds (distance) C4'-P energy: -32.590 bonds (distance) P-C4' energy: -36.001 flat angles C4'-P-C4' energy: -42.725 flat angles P-C4'-P energy: -33.262 tors. eta vs tors. theta energy: -54.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -611.556623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.556623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.556623 (E_RNA) where: Base-Base interactions energy: -415.016 where: short stacking energy: -178.465 Base-Backbone interact. energy: -0.714 local terms energy: -195.826817 where: bonds (distance) C4'-P energy: -36.068 bonds (distance) P-C4' energy: -26.711 flat angles C4'-P-C4' energy: -38.915 flat angles P-C4'-P energy: -36.522 tors. eta vs tors. theta energy: -57.611 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: 7, replica: 4 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -575.822224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.822224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.822224 (E_RNA) where: Base-Base interactions energy: -397.056 where: short stacking energy: -153.914 Base-Backbone interact. energy: -0.226 local terms energy: -178.539350 where: bonds (distance) C4'-P energy: -37.673 bonds (distance) P-C4' energy: -37.032 flat angles C4'-P-C4' energy: -35.148 flat angles P-C4'-P energy: -19.766 tors. eta vs tors. theta energy: -48.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -267.665400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.665400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.665400 (E_RNA) where: Base-Base interactions energy: -141.481 where: short stacking energy: -72.243 Base-Backbone interact. energy: -0.351 local terms energy: -125.832948 where: bonds (distance) C4'-P energy: -27.785 bonds (distance) P-C4' energy: -37.475 flat angles C4'-P-C4' energy: -28.437 flat angles P-C4'-P energy: -19.386 tors. eta vs tors. theta energy: -12.749 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: 9, replica: 2 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -200.170007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.170007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.170007 (E_RNA) where: Base-Base interactions energy: -81.586 where: short stacking energy: -60.494 Base-Backbone interact. energy: -0.277 local terms energy: -118.307125 where: bonds (distance) C4'-P energy: -36.572 bonds (distance) P-C4' energy: -33.105 flat angles C4'-P-C4' energy: -31.521 flat angles P-C4'-P energy: -22.366 tors. eta vs tors. theta energy: 5.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -174.278110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.278110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.278110 (E_RNA) where: Base-Base interactions energy: -57.950 where: short stacking energy: -43.806 Base-Backbone interact. energy: -0.314 local terms energy: -116.013883 where: bonds (distance) C4'-P energy: -34.717 bonds (distance) P-C4' energy: -32.077 flat angles C4'-P-C4' energy: -34.601 flat angles P-C4'-P energy: -22.593 tors. eta vs tors. theta energy: 7.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -718.890859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.890859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.890859 (E_RNA) where: Base-Base interactions energy: -487.595 where: short stacking energy: -214.589 Base-Backbone interact. energy: -0.882 local terms energy: -230.414501 where: bonds (distance) C4'-P energy: -39.734 bonds (distance) P-C4' energy: -43.177 flat angles C4'-P-C4' energy: -47.158 flat angles P-C4'-P energy: -33.594 tors. eta vs tors. theta energy: -66.751 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: 3 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -683.344752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.344752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.344752 (E_RNA) where: Base-Base interactions energy: -463.878 where: short stacking energy: -189.921 Base-Backbone interact. energy: -0.011 local terms energy: -219.455474 where: bonds (distance) C4'-P energy: -45.914 bonds (distance) P-C4' energy: -44.320 flat angles C4'-P-C4' energy: -45.275 flat angles P-C4'-P energy: -27.687 tors. eta vs tors. theta energy: -56.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -691.754050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.754050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.754050 (E_RNA) where: Base-Base interactions energy: -479.501 where: short stacking energy: -199.820 Base-Backbone interact. energy: 0.368 local terms energy: -212.620917 where: bonds (distance) C4'-P energy: -40.539 bonds (distance) P-C4' energy: -34.206 flat angles C4'-P-C4' energy: -40.138 flat angles P-C4'-P energy: -33.593 tors. eta vs tors. theta energy: -64.145 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: 10 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -622.384585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.384585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.384585 (E_RNA) where: Base-Base interactions energy: -417.581 where: short stacking energy: -187.321 Base-Backbone interact. energy: -0.918 local terms energy: -203.886347 where: bonds (distance) C4'-P energy: -42.146 bonds (distance) P-C4' energy: -41.089 flat angles C4'-P-C4' energy: -45.441 flat angles P-C4'-P energy: -25.507 tors. eta vs tors. theta energy: -49.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -618.153022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.153022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.153022 (E_RNA) where: Base-Base interactions energy: -410.896 where: short stacking energy: -170.611 Base-Backbone interact. energy: -0.393 local terms energy: -206.863949 where: bonds (distance) C4'-P energy: -38.148 bonds (distance) P-C4' energy: -42.034 flat angles C4'-P-C4' energy: -47.959 flat angles P-C4'-P energy: -27.749 tors. eta vs tors. theta energy: -50.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -615.348178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.348178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.348178 (E_RNA) where: Base-Base interactions energy: -402.602 where: short stacking energy: -170.515 Base-Backbone interact. energy: -0.312 local terms energy: -212.433825 where: bonds (distance) C4'-P energy: -42.605 bonds (distance) P-C4' energy: -42.453 flat angles C4'-P-C4' energy: -41.476 flat angles P-C4'-P energy: -34.059 tors. eta vs tors. theta energy: -51.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -552.031747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.031747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.031747 (E_RNA) where: Base-Base interactions energy: -376.494 where: short stacking energy: -149.091 Base-Backbone interact. energy: -0.057 local terms energy: -175.481346 where: bonds (distance) C4'-P energy: -34.734 bonds (distance) P-C4' energy: -35.104 flat angles C4'-P-C4' energy: -36.357 flat angles P-C4'-P energy: -28.446 tors. eta vs tors. theta energy: -40.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -266.237167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.237167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.237167 (E_RNA) where: Base-Base interactions energy: -117.308 where: short stacking energy: -86.081 Base-Backbone interact. energy: 0.395 local terms energy: -149.323908 where: bonds (distance) C4'-P energy: -31.275 bonds (distance) P-C4' energy: -45.284 flat angles C4'-P-C4' energy: -37.132 flat angles P-C4'-P energy: -23.798 tors. eta vs tors. theta energy: -11.836 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: 7 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -199.193380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.193380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.193380 (E_RNA) where: Base-Base interactions energy: -77.662 where: short stacking energy: -55.113 Base-Backbone interact. energy: -1.756 local terms energy: -119.774904 where: bonds (distance) C4'-P energy: -36.645 bonds (distance) P-C4' energy: -33.643 flat angles C4'-P-C4' energy: -32.182 flat angles P-C4'-P energy: -19.272 tors. eta vs tors. theta energy: 1.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -171.591214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.591214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.591214 (E_RNA) where: Base-Base interactions energy: -55.880 where: short stacking energy: -52.990 Base-Backbone interact. energy: 3.713 local terms energy: -119.424109 where: bonds (distance) C4'-P energy: -25.821 bonds (distance) P-C4' energy: -40.550 flat angles C4'-P-C4' energy: -32.505 flat angles P-C4'-P energy: -21.644 tors. eta vs tors. theta energy: 1.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -717.105476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.105476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.105476 (E_RNA) where: Base-Base interactions energy: -486.608 where: short stacking energy: -213.250 Base-Backbone interact. energy: 1.933 local terms energy: -232.431130 where: bonds (distance) C4'-P energy: -42.990 bonds (distance) P-C4' energy: -40.819 flat angles C4'-P-C4' energy: -50.479 flat angles P-C4'-P energy: -34.135 tors. eta vs tors. theta energy: -64.007 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: 9 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -706.026131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.026131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.026131 (E_RNA) where: Base-Base interactions energy: -483.516 where: short stacking energy: -207.187 Base-Backbone interact. energy: -0.693 local terms energy: -221.817231 where: bonds (distance) C4'-P energy: -42.205 bonds (distance) P-C4' energy: -35.344 flat angles C4'-P-C4' energy: -41.337 flat angles P-C4'-P energy: -33.817 tors. eta vs tors. theta energy: -69.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -668.680427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.680427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.680427 (E_RNA) where: Base-Base interactions energy: -458.513 where: short stacking energy: -194.495 Base-Backbone interact. energy: -0.183 local terms energy: -209.984405 where: bonds (distance) C4'-P energy: -39.903 bonds (distance) P-C4' energy: -33.556 flat angles C4'-P-C4' energy: -46.237 flat angles P-C4'-P energy: -26.967 tors. eta vs tors. theta energy: -63.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -648.077503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.077503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.077503 (E_RNA) where: Base-Base interactions energy: -443.008 where: short stacking energy: -179.396 Base-Backbone interact. energy: -0.467 local terms energy: -204.602556 where: bonds (distance) C4'-P energy: -45.364 bonds (distance) P-C4' energy: -31.442 flat angles C4'-P-C4' energy: -45.103 flat angles P-C4'-P energy: -28.270 tors. eta vs tors. theta energy: -54.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -622.941602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.941602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.941602 (E_RNA) where: Base-Base interactions energy: -407.076 where: short stacking energy: -175.920 Base-Backbone interact. energy: -0.030 local terms energy: -215.835933 where: bonds (distance) C4'-P energy: -36.491 bonds (distance) P-C4' energy: -40.153 flat angles C4'-P-C4' energy: -49.020 flat angles P-C4'-P energy: -31.821 tors. eta vs tors. theta energy: -58.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -608.197436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.197436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.197436 (E_RNA) where: Base-Base interactions energy: -414.295 where: short stacking energy: -176.829 Base-Backbone interact. energy: -0.081 local terms energy: -193.821533 where: bonds (distance) C4'-P energy: -26.575 bonds (distance) P-C4' energy: -39.362 flat angles C4'-P-C4' energy: -41.076 flat angles P-C4'-P energy: -31.515 tors. eta vs tors. theta energy: -55.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -549.987485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.987485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.987485 (E_RNA) where: Base-Base interactions energy: -375.940 where: short stacking energy: -157.261 Base-Backbone interact. energy: 0.014 local terms energy: -174.061563 where: bonds (distance) C4'-P energy: -39.862 bonds (distance) P-C4' energy: -32.306 flat angles C4'-P-C4' energy: -39.878 flat angles P-C4'-P energy: -22.403 tors. eta vs tors. theta energy: -39.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -283.510660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.510660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.510660 (E_RNA) where: Base-Base interactions energy: -153.536 where: short stacking energy: -86.071 Base-Backbone interact. energy: -0.954 local terms energy: -129.020565 where: bonds (distance) C4'-P energy: -37.442 bonds (distance) P-C4' energy: -26.632 flat angles C4'-P-C4' energy: -28.570 flat angles P-C4'-P energy: -26.275 tors. eta vs tors. theta energy: -10.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -179.114332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.114332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.114332 (E_RNA) where: Base-Base interactions energy: -59.493 where: short stacking energy: -41.376 Base-Backbone interact. energy: -0.356 local terms energy: -119.265279 where: bonds (distance) C4'-P energy: -30.749 bonds (distance) P-C4' energy: -39.428 flat angles C4'-P-C4' energy: -25.613 flat angles P-C4'-P energy: -27.412 tors. eta vs tors. theta energy: 3.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -193.873976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.873976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.873976 (E_RNA) where: Base-Base interactions energy: -79.590 where: short stacking energy: -45.679 Base-Backbone interact. energy: -0.983 local terms energy: -113.301727 where: bonds (distance) C4'-P energy: -36.774 bonds (distance) P-C4' energy: -34.283 flat angles C4'-P-C4' energy: -30.140 flat angles P-C4'-P energy: -26.851 tors. eta vs tors. theta energy: 14.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -728.523842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.523842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.523842 (E_RNA) where: Base-Base interactions energy: -499.255 where: short stacking energy: -217.354 Base-Backbone interact. energy: -0.035 local terms energy: -229.233592 where: bonds (distance) C4'-P energy: -43.942 bonds (distance) P-C4' energy: -43.701 flat angles C4'-P-C4' energy: -45.538 flat angles P-C4'-P energy: -26.736 tors. eta vs tors. theta energy: -69.316 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: 5 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -696.816695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.816695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.816695 (E_RNA) where: Base-Base interactions energy: -482.328 where: short stacking energy: -202.309 Base-Backbone interact. energy: 0.660 local terms energy: -215.148377 where: bonds (distance) C4'-P energy: -37.131 bonds (distance) P-C4' energy: -35.784 flat angles C4'-P-C4' energy: -46.305 flat angles P-C4'-P energy: -31.871 tors. eta vs tors. theta energy: -64.057 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: 3 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -682.620407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.620407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.620407 (E_RNA) where: Base-Base interactions energy: -478.139 where: short stacking energy: -198.716 Base-Backbone interact. energy: 2.628 local terms energy: -207.109786 where: bonds (distance) C4'-P energy: -38.889 bonds (distance) P-C4' energy: -31.041 flat angles C4'-P-C4' energy: -46.795 flat angles P-C4'-P energy: -30.466 tors. eta vs tors. theta energy: -59.918 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: 10 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -642.647183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.647183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.647183 (E_RNA) where: Base-Base interactions energy: -431.372 where: short stacking energy: -179.702 Base-Backbone interact. energy: 1.195 local terms energy: -212.470820 where: bonds (distance) C4'-P energy: -41.558 bonds (distance) P-C4' energy: -36.311 flat angles C4'-P-C4' energy: -49.448 flat angles P-C4'-P energy: -33.665 tors. eta vs tors. theta energy: -51.490 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: 1 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -604.307720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.307720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.307720 (E_RNA) where: Base-Base interactions energy: -408.573 where: short stacking energy: -187.804 Base-Backbone interact. energy: -0.584 local terms energy: -195.150027 where: bonds (distance) C4'-P energy: -32.774 bonds (distance) P-C4' energy: -32.959 flat angles C4'-P-C4' energy: -43.517 flat angles P-C4'-P energy: -27.968 tors. eta vs tors. theta energy: -57.933 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: 6 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -602.458883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.458883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.458883 (E_RNA) where: Base-Base interactions energy: -401.930 where: short stacking energy: -178.958 Base-Backbone interact. energy: -0.427 local terms energy: -200.101824 where: bonds (distance) C4'-P energy: -42.939 bonds (distance) P-C4' energy: -31.093 flat angles C4'-P-C4' energy: -45.676 flat angles P-C4'-P energy: -28.541 tors. eta vs tors. theta energy: -51.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -565.237209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.237209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.237209 (E_RNA) where: Base-Base interactions energy: -393.267 where: short stacking energy: -160.822 Base-Backbone interact. energy: -0.947 local terms energy: -171.023367 where: bonds (distance) C4'-P energy: -33.143 bonds (distance) P-C4' energy: -25.394 flat angles C4'-P-C4' energy: -39.264 flat angles P-C4'-P energy: -30.075 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: 8, replica: 8 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -259.210790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.210790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.210790 (E_RNA) where: Base-Base interactions energy: -134.083 where: short stacking energy: -70.573 Base-Backbone interact. energy: -0.323 local terms energy: -124.804293 where: bonds (distance) C4'-P energy: -28.070 bonds (distance) P-C4' energy: -36.515 flat angles C4'-P-C4' energy: -35.085 flat angles P-C4'-P energy: -18.088 tors. eta vs tors. theta energy: -7.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -198.877455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.877455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.877455 (E_RNA) where: Base-Base interactions energy: -79.909 where: short stacking energy: -67.766 Base-Backbone interact. energy: -0.758 local terms energy: -118.210194 where: bonds (distance) C4'-P energy: -25.772 bonds (distance) P-C4' energy: -31.174 flat angles C4'-P-C4' energy: -35.841 flat angles P-C4'-P energy: -18.735 tors. eta vs tors. theta energy: -6.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -174.332140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.332140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.332140 (E_RNA) where: Base-Base interactions energy: -69.809 where: short stacking energy: -44.266 Base-Backbone interact. energy: -0.678 local terms energy: -103.844483 where: bonds (distance) C4'-P energy: -30.559 bonds (distance) P-C4' energy: -38.651 flat angles C4'-P-C4' energy: -32.149 flat angles P-C4'-P energy: -15.654 tors. eta vs tors. theta energy: 13.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -744.498693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.498693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.498693 (E_RNA) where: Base-Base interactions energy: -503.832 where: short stacking energy: -220.586 Base-Backbone interact. energy: -0.195 local terms energy: -240.471208 where: bonds (distance) C4'-P energy: -45.625 bonds (distance) P-C4' energy: -38.388 flat angles C4'-P-C4' energy: -49.848 flat angles P-C4'-P energy: -35.149 tors. eta vs tors. theta energy: -71.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -706.646388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.646388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.646388 (E_RNA) where: Base-Base interactions energy: -479.369 where: short stacking energy: -200.023 Base-Backbone interact. energy: -0.176 local terms energy: -227.101779 where: bonds (distance) C4'-P energy: -39.697 bonds (distance) P-C4' energy: -40.457 flat angles C4'-P-C4' energy: -42.875 flat angles P-C4'-P energy: -37.993 tors. eta vs tors. theta energy: -66.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -679.323962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.323962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.323962 (E_RNA) where: Base-Base interactions energy: -460.707 where: short stacking energy: -200.763 Base-Backbone interact. energy: 0.930 local terms energy: -219.547482 where: bonds (distance) C4'-P energy: -39.062 bonds (distance) P-C4' energy: -38.379 flat angles C4'-P-C4' energy: -50.071 flat angles P-C4'-P energy: -29.958 tors. eta vs tors. theta energy: -62.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -646.001270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.001270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.001270 (E_RNA) where: Base-Base interactions energy: -446.157 where: short stacking energy: -194.159 Base-Backbone interact. energy: 1.043 local terms energy: -200.887461 where: bonds (distance) C4'-P energy: -31.816 bonds (distance) P-C4' energy: -35.509 flat angles C4'-P-C4' energy: -45.470 flat angles P-C4'-P energy: -29.648 tors. eta vs tors. theta energy: -58.446 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: 5, replica: 1 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -610.530871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.530871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.530871 (E_RNA) where: Base-Base interactions energy: -422.221 where: short stacking energy: -184.056 Base-Backbone interact. energy: -0.208 local terms energy: -188.101955 where: bonds (distance) C4'-P energy: -37.873 bonds (distance) P-C4' energy: -38.123 flat angles C4'-P-C4' energy: -39.078 flat angles P-C4'-P energy: -19.928 tors. eta vs tors. theta energy: -53.099 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: 423 Temperature: 1.150000 Total energy: -584.822832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.822832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.822832 (E_RNA) where: Base-Base interactions energy: -400.953 where: short stacking energy: -185.539 Base-Backbone interact. energy: -0.246 local terms energy: -183.624199 where: bonds (distance) C4'-P energy: -33.859 bonds (distance) P-C4' energy: -37.483 flat angles C4'-P-C4' energy: -39.386 flat angles P-C4'-P energy: -29.212 tors. eta vs tors. theta energy: -43.685 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: 6 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -593.413713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.413713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.413713 (E_RNA) where: Base-Base interactions energy: -396.376 where: short stacking energy: -164.349 Base-Backbone interact. energy: 0.155 local terms energy: -197.192508 where: bonds (distance) C4'-P energy: -34.129 bonds (distance) P-C4' energy: -43.297 flat angles C4'-P-C4' energy: -45.568 flat angles P-C4'-P energy: -21.991 tors. eta vs tors. theta energy: -52.208 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: 423 Temperature: 1.250000 Total energy: -270.472274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.472274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.472274 (E_RNA) where: Base-Base interactions energy: -141.411 where: short stacking energy: -75.542 Base-Backbone interact. energy: 0.386 local terms energy: -129.447481 where: bonds (distance) C4'-P energy: -36.859 bonds (distance) P-C4' energy: -35.589 flat angles C4'-P-C4' energy: -32.969 flat angles P-C4'-P energy: -17.724 tors. eta vs tors. theta energy: -6.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -228.597091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.597091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.597091 (E_RNA) where: Base-Base interactions energy: -110.632 where: short stacking energy: -71.250 Base-Backbone interact. energy: -0.591 local terms energy: -117.374002 where: bonds (distance) C4'-P energy: -36.224 bonds (distance) P-C4' energy: -24.212 flat angles C4'-P-C4' energy: -40.319 flat angles P-C4'-P energy: -13.060 tors. eta vs tors. theta energy: -3.559 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: 7 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -189.416136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.416136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.416136 (E_RNA) where: Base-Base interactions energy: -78.854 where: short stacking energy: -56.270 Base-Backbone interact. energy: 0.038 local terms energy: -110.600004 where: bonds (distance) C4'-P energy: -22.280 bonds (distance) P-C4' energy: -41.861 flat angles C4'-P-C4' energy: -29.930 flat angles P-C4'-P energy: -16.648 tors. eta vs tors. theta energy: 0.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -710.334595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.334595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.334595 (E_RNA) where: Base-Base interactions energy: -479.887 where: short stacking energy: -203.930 Base-Backbone interact. energy: -0.522 local terms energy: -229.926038 where: bonds (distance) C4'-P energy: -45.985 bonds (distance) P-C4' energy: -36.349 flat angles C4'-P-C4' energy: -46.896 flat angles P-C4'-P energy: -32.203 tors. eta vs tors. theta energy: -68.493 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: 424 Temperature: 0.950000 Total energy: -713.551032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.551032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.551032 (E_RNA) where: Base-Base interactions energy: -484.792 where: short stacking energy: -215.352 Base-Backbone interact. energy: -0.089 local terms energy: -228.669822 where: bonds (distance) C4'-P energy: -41.106 bonds (distance) P-C4' energy: -39.052 flat angles C4'-P-C4' energy: -46.092 flat angles P-C4'-P energy: -33.534 tors. eta vs tors. theta energy: -68.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -676.575324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.575324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.575324 (E_RNA) where: Base-Base interactions energy: -446.782 where: short stacking energy: -203.609 Base-Backbone interact. energy: -0.245 local terms energy: -229.548749 where: bonds (distance) C4'-P energy: -46.340 bonds (distance) P-C4' energy: -42.954 flat angles C4'-P-C4' energy: -51.211 flat angles P-C4'-P energy: -29.165 tors. eta vs tors. theta energy: -59.879 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: 10 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -655.569792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.569792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.569792 (E_RNA) where: Base-Base interactions energy: -450.027 where: short stacking energy: -193.190 Base-Backbone interact. energy: -0.822 local terms energy: -204.721054 where: bonds (distance) C4'-P energy: -28.649 bonds (distance) P-C4' energy: -39.189 flat angles C4'-P-C4' energy: -50.164 flat angles P-C4'-P energy: -30.041 tors. eta vs tors. theta energy: -56.679 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: 4 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -609.589199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.589199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.589199 (E_RNA) where: Base-Base interactions energy: -411.426 where: short stacking energy: -166.157 Base-Backbone interact. energy: -0.125 local terms energy: -198.038173 where: bonds (distance) C4'-P energy: -35.339 bonds (distance) P-C4' energy: -46.254 flat angles C4'-P-C4' energy: -42.204 flat angles P-C4'-P energy: -27.565 tors. eta vs tors. theta energy: -46.677 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: 1 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -620.360314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.360314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.360314 (E_RNA) where: Base-Base interactions energy: -419.907 where: short stacking energy: -177.609 Base-Backbone interact. energy: -1.204 local terms energy: -199.249071 where: bonds (distance) C4'-P energy: -33.658 bonds (distance) P-C4' energy: -40.645 flat angles C4'-P-C4' energy: -49.717 flat angles P-C4'-P energy: -20.731 tors. eta vs tors. theta energy: -54.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -575.583751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.583751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.583751 (E_RNA) where: Base-Base interactions energy: -396.191 where: short stacking energy: -174.815 Base-Backbone interact. energy: -1.242 local terms energy: -178.151023 where: bonds (distance) C4'-P energy: -28.181 bonds (distance) P-C4' energy: -37.737 flat angles C4'-P-C4' energy: -35.132 flat angles P-C4'-P energy: -28.675 tors. eta vs tors. theta energy: -48.426 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: 424 Temperature: 1.250000 Total energy: -256.800909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.800909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.800909 (E_RNA) where: Base-Base interactions energy: -119.373 where: short stacking energy: -76.417 Base-Backbone interact. energy: -0.958 local terms energy: -136.470305 where: bonds (distance) C4'-P energy: -36.981 bonds (distance) P-C4' energy: -39.483 flat angles C4'-P-C4' energy: -38.761 flat angles P-C4'-P energy: -10.832 tors. eta vs tors. theta energy: -10.413 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: 2 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -184.958441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.958441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.958441 (E_RNA) where: Base-Base interactions energy: -61.176 where: short stacking energy: -44.988 Base-Backbone interact. energy: 1.172 local terms energy: -124.954430 where: bonds (distance) C4'-P energy: -33.943 bonds (distance) P-C4' energy: -38.021 flat angles C4'-P-C4' energy: -30.912 flat angles P-C4'-P energy: -26.410 tors. eta vs tors. theta energy: 4.332 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: 7 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -198.152745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.152745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.152745 (E_RNA) where: Base-Base interactions energy: -82.308 where: short stacking energy: -44.816 Base-Backbone interact. energy: 1.536 local terms energy: -117.380614 where: bonds (distance) C4'-P energy: -33.212 bonds (distance) P-C4' energy: -39.411 flat angles C4'-P-C4' energy: -30.758 flat angles P-C4'-P energy: -20.597 tors. eta vs tors. theta energy: 6.598 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: 425 Temperature: 0.900000 Total energy: -718.206917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.206917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.206917 (E_RNA) where: Base-Base interactions energy: -490.941 where: short stacking energy: -214.495 Base-Backbone interact. energy: -0.354 local terms energy: -226.911968 where: bonds (distance) C4'-P energy: -41.948 bonds (distance) P-C4' energy: -46.701 flat angles C4'-P-C4' energy: -41.397 flat angles P-C4'-P energy: -34.851 tors. eta vs tors. theta energy: -62.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -706.141800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.141800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.141800 (E_RNA) where: Base-Base interactions energy: -480.374 where: short stacking energy: -210.485 Base-Backbone interact. energy: -0.063 local terms energy: -225.705282 where: bonds (distance) C4'-P energy: -36.784 bonds (distance) P-C4' energy: -38.766 flat angles C4'-P-C4' energy: -51.351 flat angles P-C4'-P energy: -31.062 tors. eta vs tors. theta energy: -67.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -663.665664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.665664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.665664 (E_RNA) where: Base-Base interactions energy: -444.260 where: short stacking energy: -187.875 Base-Backbone interact. energy: 0.560 local terms energy: -219.966133 where: bonds (distance) C4'-P energy: -31.354 bonds (distance) P-C4' energy: -42.459 flat angles C4'-P-C4' energy: -41.383 flat angles P-C4'-P energy: -36.320 tors. eta vs tors. theta energy: -68.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -642.803648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.803648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.803648 (E_RNA) where: Base-Base interactions energy: -431.044 where: short stacking energy: -194.871 Base-Backbone interact. energy: -0.387 local terms energy: -211.372177 where: bonds (distance) C4'-P energy: -46.411 bonds (distance) P-C4' energy: -37.849 flat angles C4'-P-C4' energy: -44.621 flat angles P-C4'-P energy: -28.560 tors. eta vs tors. theta energy: -53.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -623.516896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.516896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.516896 (E_RNA) where: Base-Base interactions energy: -423.231 where: short stacking energy: -186.107 Base-Backbone interact. energy: 0.490 local terms energy: -200.775335 where: bonds (distance) C4'-P energy: -37.770 bonds (distance) P-C4' energy: -45.625 flat angles C4'-P-C4' energy: -33.791 flat angles P-C4'-P energy: -31.039 tors. eta vs tors. theta energy: -52.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -586.137529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.137529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.137529 (E_RNA) where: Base-Base interactions energy: -399.581 where: short stacking energy: -181.856 Base-Backbone interact. energy: 0.031 local terms energy: -186.587005 where: bonds (distance) C4'-P energy: -36.466 bonds (distance) P-C4' energy: -40.005 flat angles C4'-P-C4' energy: -34.173 flat angles P-C4'-P energy: -33.592 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: 7, replica: 1 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -603.588007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.588007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.588007 (E_RNA) where: Base-Base interactions energy: -402.291 where: short stacking energy: -165.589 Base-Backbone interact. energy: 2.232 local terms energy: -203.529801 where: bonds (distance) C4'-P energy: -27.611 bonds (distance) P-C4' energy: -43.782 flat angles C4'-P-C4' energy: -46.216 flat angles P-C4'-P energy: -30.866 tors. eta vs tors. theta energy: -55.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -248.053605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.053605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.053605 (E_RNA) where: Base-Base interactions energy: -107.337 where: short stacking energy: -65.715 Base-Backbone interact. energy: 0.329 local terms energy: -141.044967 where: bonds (distance) C4'-P energy: -36.514 bonds (distance) P-C4' energy: -41.013 flat angles C4'-P-C4' energy: -31.939 flat angles P-C4'-P energy: -20.851 tors. eta vs tors. theta energy: -10.728 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: 2 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -213.484695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.484695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.484695 (E_RNA) where: Base-Base interactions energy: -89.918 where: short stacking energy: -60.968 Base-Backbone interact. energy: -1.479 local terms energy: -122.087821 where: bonds (distance) C4'-P energy: -36.609 bonds (distance) P-C4' energy: -26.845 flat angles C4'-P-C4' energy: -37.759 flat angles P-C4'-P energy: -21.114 tors. eta vs tors. theta energy: 0.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -186.685524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.685524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.685524 (E_RNA) where: Base-Base interactions energy: -63.051 where: short stacking energy: -48.633 Base-Backbone interact. energy: 0.174 local terms energy: -123.808337 where: bonds (distance) C4'-P energy: -30.480 bonds (distance) P-C4' energy: -45.343 flat angles C4'-P-C4' energy: -31.487 flat angles P-C4'-P energy: -19.007 tors. eta vs tors. theta energy: 2.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -702.926549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.926549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.926549 (E_RNA) where: Base-Base interactions energy: -488.562 where: short stacking energy: -206.507 Base-Backbone interact. energy: -0.027 local terms energy: -214.337107 where: bonds (distance) C4'-P energy: -39.024 bonds (distance) P-C4' energy: -43.720 flat angles C4'-P-C4' energy: -42.570 flat angles P-C4'-P energy: -27.563 tors. eta vs tors. theta energy: -61.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -703.075132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.075132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.075132 (E_RNA) where: Base-Base interactions energy: -489.358 where: short stacking energy: -216.334 Base-Backbone interact. energy: -0.723 local terms energy: -212.994364 where: bonds (distance) C4'-P energy: -39.038 bonds (distance) P-C4' energy: -41.877 flat angles C4'-P-C4' energy: -45.814 flat angles P-C4'-P energy: -21.181 tors. eta vs tors. theta energy: -65.085 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: 3 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -671.826127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.826127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.826127 (E_RNA) where: Base-Base interactions energy: -458.004 where: short stacking energy: -206.218 Base-Backbone interact. energy: -0.039 local terms energy: -213.783004 where: bonds (distance) C4'-P energy: -39.489 bonds (distance) P-C4' energy: -43.590 flat angles C4'-P-C4' energy: -45.907 flat angles P-C4'-P energy: -29.340 tors. eta vs tors. theta energy: -55.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -634.855695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.855695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.855695 (E_RNA) where: Base-Base interactions energy: -432.352 where: short stacking energy: -179.188 Base-Backbone interact. energy: -0.666 local terms energy: -201.837422 where: bonds (distance) C4'-P energy: -31.598 bonds (distance) P-C4' energy: -43.034 flat angles C4'-P-C4' energy: -43.882 flat angles P-C4'-P energy: -31.827 tors. eta vs tors. theta energy: -51.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -633.711679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.711679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.711679 (E_RNA) where: Base-Base interactions energy: -422.716 where: short stacking energy: -181.090 Base-Backbone interact. energy: -0.522 local terms energy: -210.473053 where: bonds (distance) C4'-P energy: -41.157 bonds (distance) P-C4' energy: -40.957 flat angles C4'-P-C4' energy: -39.750 flat angles P-C4'-P energy: -35.044 tors. eta vs tors. theta energy: -53.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -603.968496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.968496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.968496 (E_RNA) where: Base-Base interactions energy: -403.903 where: short stacking energy: -168.854 Base-Backbone interact. energy: -0.854 local terms energy: -199.211152 where: bonds (distance) C4'-P energy: -43.635 bonds (distance) P-C4' energy: -28.984 flat angles C4'-P-C4' energy: -47.977 flat angles P-C4'-P energy: -23.703 tors. eta vs tors. theta energy: -54.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -607.085958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.085958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.085958 (E_RNA) where: Base-Base interactions energy: -413.722 where: short stacking energy: -181.217 Base-Backbone interact. energy: -0.020 local terms energy: -193.344562 where: bonds (distance) C4'-P energy: -38.183 bonds (distance) P-C4' energy: -35.929 flat angles C4'-P-C4' energy: -34.729 flat angles P-C4'-P energy: -28.365 tors. eta vs tors. theta energy: -56.139 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: 8 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -259.913978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.913978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.913978 (E_RNA) where: Base-Base interactions energy: -119.539 where: short stacking energy: -84.918 Base-Backbone interact. energy: 0.307 local terms energy: -140.682810 where: bonds (distance) C4'-P energy: -33.419 bonds (distance) P-C4' energy: -45.642 flat angles C4'-P-C4' energy: -32.237 flat angles P-C4'-P energy: -22.230 tors. eta vs tors. theta energy: -7.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -201.301223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.301223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.301223 (E_RNA) where: Base-Base interactions energy: -81.970 where: short stacking energy: -56.409 Base-Backbone interact. energy: -2.335 local terms energy: -116.996387 where: bonds (distance) C4'-P energy: -25.491 bonds (distance) P-C4' energy: -37.487 flat angles C4'-P-C4' energy: -34.234 flat angles P-C4'-P energy: -19.353 tors. eta vs tors. theta energy: -0.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -172.003464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.003464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.003464 (E_RNA) where: Base-Base interactions energy: -60.894 where: short stacking energy: -50.906 Base-Backbone interact. energy: 0.984 local terms energy: -112.093094 where: bonds (distance) C4'-P energy: -25.996 bonds (distance) P-C4' energy: -39.409 flat angles C4'-P-C4' energy: -38.316 flat angles P-C4'-P energy: -14.116 tors. eta vs tors. theta energy: 5.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -715.001003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.001003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.001003 (E_RNA) where: Base-Base interactions energy: -481.431 where: short stacking energy: -205.610 Base-Backbone interact. energy: -0.774 local terms energy: -232.795068 where: bonds (distance) C4'-P energy: -41.022 bonds (distance) P-C4' energy: -43.241 flat angles C4'-P-C4' energy: -47.237 flat angles P-C4'-P energy: -33.961 tors. eta vs tors. theta energy: -67.333 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: 5 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -704.565395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.565395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.565395 (E_RNA) where: Base-Base interactions energy: -485.674 where: short stacking energy: -209.578 Base-Backbone interact. energy: -1.307 local terms energy: -217.584552 where: bonds (distance) C4'-P energy: -38.633 bonds (distance) P-C4' energy: -37.951 flat angles C4'-P-C4' energy: -44.882 flat angles P-C4'-P energy: -33.359 tors. eta vs tors. theta energy: -62.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -674.180192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.180192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.180192 (E_RNA) where: Base-Base interactions energy: -457.420 where: short stacking energy: -210.355 Base-Backbone interact. energy: -0.107 local terms energy: -216.653262 where: bonds (distance) C4'-P energy: -34.434 bonds (distance) P-C4' energy: -41.612 flat angles C4'-P-C4' energy: -46.453 flat angles P-C4'-P energy: -28.889 tors. eta vs tors. theta energy: -65.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -641.388041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.388041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.388041 (E_RNA) where: Base-Base interactions energy: -428.927 where: short stacking energy: -174.342 Base-Backbone interact. energy: 0.062 local terms energy: -212.523810 where: bonds (distance) C4'-P energy: -41.977 bonds (distance) P-C4' energy: -41.245 flat angles C4'-P-C4' energy: -43.517 flat angles P-C4'-P energy: -30.225 tors. eta vs tors. theta energy: -55.560 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: 5, replica: 10 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -614.557379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.557379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.557379 (E_RNA) where: Base-Base interactions energy: -424.342 where: short stacking energy: -186.123 Base-Backbone interact. energy: -0.491 local terms energy: -189.724304 where: bonds (distance) C4'-P energy: -27.599 bonds (distance) P-C4' energy: -36.764 flat angles C4'-P-C4' energy: -39.138 flat angles P-C4'-P energy: -31.176 tors. eta vs tors. theta energy: -55.046 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: 6 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -600.109848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.109848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.109848 (E_RNA) where: Base-Base interactions energy: -405.665 where: short stacking energy: -173.701 Base-Backbone interact. energy: -0.377 local terms energy: -194.068366 where: bonds (distance) C4'-P energy: -35.874 bonds (distance) P-C4' energy: -39.357 flat angles C4'-P-C4' energy: -46.617 flat angles P-C4'-P energy: -20.708 tors. eta vs tors. theta energy: -51.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -578.928803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.928803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.928803 (E_RNA) where: Base-Base interactions energy: -402.485 where: short stacking energy: -163.900 Base-Backbone interact. energy: 1.972 local terms energy: -178.415558 where: bonds (distance) C4'-P energy: -32.910 bonds (distance) P-C4' energy: -40.327 flat angles C4'-P-C4' energy: -32.660 flat angles P-C4'-P energy: -26.288 tors. eta vs tors. theta energy: -46.231 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: 7 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -213.314227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.314227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.314227 (E_RNA) where: Base-Base interactions energy: -82.401 where: short stacking energy: -55.148 Base-Backbone interact. energy: 0.789 local terms energy: -131.702168 where: bonds (distance) C4'-P energy: -31.050 bonds (distance) P-C4' energy: -40.294 flat angles C4'-P-C4' energy: -41.614 flat angles P-C4'-P energy: -11.204 tors. eta vs tors. theta energy: -7.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -252.008339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.008339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.008339 (E_RNA) where: Base-Base interactions energy: -132.463 where: short stacking energy: -70.114 Base-Backbone interact. energy: 3.025 local terms energy: -122.570473 where: bonds (distance) C4'-P energy: -29.769 bonds (distance) P-C4' energy: -39.651 flat angles C4'-P-C4' energy: -30.474 flat angles P-C4'-P energy: -18.731 tors. eta vs tors. theta energy: -3.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -169.932720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.932720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.932720 (E_RNA) where: Base-Base interactions energy: -72.190 where: short stacking energy: -48.238 Base-Backbone interact. energy: 2.507 local terms energy: -100.249764 where: bonds (distance) C4'-P energy: -23.444 bonds (distance) P-C4' energy: -39.907 flat angles C4'-P-C4' energy: -38.133 flat angles P-C4'-P energy: -10.017 tors. eta vs tors. theta energy: 11.252 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: 428 Temperature: 0.900000 Total energy: -709.912941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.912941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.912941 (E_RNA) where: Base-Base interactions energy: -480.461 where: short stacking energy: -208.006 Base-Backbone interact. energy: 0.034 local terms energy: -229.485862 where: bonds (distance) C4'-P energy: -39.257 bonds (distance) P-C4' energy: -41.266 flat angles C4'-P-C4' energy: -53.002 flat angles P-C4'-P energy: -33.156 tors. eta vs tors. theta energy: -62.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -693.354202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.354202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.354202 (E_RNA) where: Base-Base interactions energy: -461.621 where: short stacking energy: -185.265 Base-Backbone interact. energy: -0.661 local terms energy: -231.072352 where: bonds (distance) C4'-P energy: -43.740 bonds (distance) P-C4' energy: -40.054 flat angles C4'-P-C4' energy: -47.307 flat angles P-C4'-P energy: -35.435 tors. eta vs tors. theta energy: -64.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -657.135428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.135428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.135428 (E_RNA) where: Base-Base interactions energy: -435.721 where: short stacking energy: -192.946 Base-Backbone interact. energy: -0.595 local terms energy: -220.819715 where: bonds (distance) C4'-P energy: -37.962 bonds (distance) P-C4' energy: -47.102 flat angles C4'-P-C4' energy: -46.643 flat angles P-C4'-P energy: -30.705 tors. eta vs tors. theta energy: -58.408 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: 428 Temperature: 1.050000 Total energy: -656.399146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.399146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.399146 (E_RNA) where: Base-Base interactions energy: -453.825 where: short stacking energy: -200.310 Base-Backbone interact. energy: 0.369 local terms energy: -202.943256 where: bonds (distance) C4'-P energy: -33.995 bonds (distance) P-C4' energy: -41.700 flat angles C4'-P-C4' energy: -44.123 flat angles P-C4'-P energy: -29.702 tors. eta vs tors. theta energy: -53.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -600.024757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.024757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.024757 (E_RNA) where: Base-Base interactions energy: -397.494 where: short stacking energy: -181.429 Base-Backbone interact. energy: -0.408 local terms energy: -202.122746 where: bonds (distance) C4'-P energy: -32.845 bonds (distance) P-C4' energy: -42.702 flat angles C4'-P-C4' energy: -41.369 flat angles P-C4'-P energy: -27.399 tors. eta vs tors. theta energy: -57.808 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: 10 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -608.915253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.915253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.915253 (E_RNA) where: Base-Base interactions energy: -409.524 where: short stacking energy: -175.103 Base-Backbone interact. energy: 0.380 local terms energy: -199.771590 where: bonds (distance) C4'-P energy: -40.417 bonds (distance) P-C4' energy: -40.645 flat angles C4'-P-C4' energy: -41.674 flat angles P-C4'-P energy: -22.285 tors. eta vs tors. theta energy: -54.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -561.013341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.013341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.013341 (E_RNA) where: Base-Base interactions energy: -376.016 where: short stacking energy: -156.407 Base-Backbone interact. energy: -0.197 local terms energy: -184.800297 where: bonds (distance) C4'-P energy: -35.398 bonds (distance) P-C4' energy: -36.303 flat angles C4'-P-C4' energy: -35.052 flat angles P-C4'-P energy: -30.189 tors. eta vs tors. theta energy: -47.858 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: 7 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -247.686100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.686100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.686100 (E_RNA) where: Base-Base interactions energy: -122.437 where: short stacking energy: -69.049 Base-Backbone interact. energy: 0.448 local terms energy: -125.697184 where: bonds (distance) C4'-P energy: -31.101 bonds (distance) P-C4' energy: -33.353 flat angles C4'-P-C4' energy: -33.243 flat angles P-C4'-P energy: -15.292 tors. eta vs tors. theta energy: -12.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -262.873882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.873882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.873882 (E_RNA) where: Base-Base interactions energy: -118.048 where: short stacking energy: -74.625 Base-Backbone interact. energy: 2.465 local terms energy: -147.290868 where: bonds (distance) C4'-P energy: -46.436 bonds (distance) P-C4' energy: -39.651 flat angles C4'-P-C4' energy: -39.199 flat angles P-C4'-P energy: -14.932 tors. eta vs tors. theta energy: -7.073 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: 2 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -187.003547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.003547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.003547 (E_RNA) where: Base-Base interactions energy: -55.596 where: short stacking energy: -39.173 Base-Backbone interact. energy: -0.925 local terms energy: -130.483068 where: bonds (distance) C4'-P energy: -39.743 bonds (distance) P-C4' energy: -46.412 flat angles C4'-P-C4' energy: -29.299 flat angles P-C4'-P energy: -23.754 tors. eta vs tors. theta energy: 8.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -718.811655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.811655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.811655 (E_RNA) where: Base-Base interactions energy: -490.600 where: short stacking energy: -213.452 Base-Backbone interact. energy: -0.573 local terms energy: -227.639123 where: bonds (distance) C4'-P energy: -40.820 bonds (distance) P-C4' energy: -48.029 flat angles C4'-P-C4' energy: -48.639 flat angles P-C4'-P energy: -24.618 tors. eta vs tors. theta energy: -65.533 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: 2, replica: 9 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -718.538990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.538990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.538990 (E_RNA) where: Base-Base interactions energy: -494.966 where: short stacking energy: -210.388 Base-Backbone interact. energy: -0.119 local terms energy: -223.453607 where: bonds (distance) C4'-P energy: -42.025 bonds (distance) P-C4' energy: -42.075 flat angles C4'-P-C4' energy: -38.556 flat angles P-C4'-P energy: -32.880 tors. eta vs tors. theta energy: -67.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -639.592549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.592549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.592549 (E_RNA) where: Base-Base interactions energy: -445.099 where: short stacking energy: -192.723 Base-Backbone interact. energy: -0.816 local terms energy: -193.677946 where: bonds (distance) C4'-P energy: -43.227 bonds (distance) P-C4' energy: -32.447 flat angles C4'-P-C4' energy: -40.046 flat angles P-C4'-P energy: -26.320 tors. eta vs tors. theta energy: -51.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -671.258661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.258661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.258661 (E_RNA) where: Base-Base interactions energy: -453.261 where: short stacking energy: -198.591 Base-Backbone interact. energy: -0.633 local terms energy: -217.364479 where: bonds (distance) C4'-P energy: -39.118 bonds (distance) P-C4' energy: -39.274 flat angles C4'-P-C4' energy: -46.323 flat angles P-C4'-P energy: -30.619 tors. eta vs tors. theta energy: -62.030 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: 6 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -616.083904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.083904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.083904 (E_RNA) where: Base-Base interactions energy: -410.255 where: short stacking energy: -176.792 Base-Backbone interact. energy: -0.171 local terms energy: -205.657625 where: bonds (distance) C4'-P energy: -37.428 bonds (distance) P-C4' energy: -41.493 flat angles C4'-P-C4' energy: -41.008 flat angles P-C4'-P energy: -32.701 tors. eta vs tors. theta energy: -53.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -627.218708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.218708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.218708 (E_RNA) where: Base-Base interactions energy: -436.658 where: short stacking energy: -180.648 Base-Backbone interact. energy: 3.814 local terms energy: -194.374674 where: bonds (distance) C4'-P energy: -35.236 bonds (distance) P-C4' energy: -41.926 flat angles C4'-P-C4' energy: -36.510 flat angles P-C4'-P energy: -28.905 tors. eta vs tors. theta energy: -51.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -593.252912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.252912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.252912 (E_RNA) where: Base-Base interactions energy: -404.956 where: short stacking energy: -167.145 Base-Backbone interact. energy: 0.757 local terms energy: -189.053841 where: bonds (distance) C4'-P energy: -37.498 bonds (distance) P-C4' energy: -40.907 flat angles C4'-P-C4' energy: -35.041 flat angles P-C4'-P energy: -26.255 tors. eta vs tors. theta energy: -49.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -293.926360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.926360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.926360 (E_RNA) where: Base-Base interactions energy: -134.888 where: short stacking energy: -92.339 Base-Backbone interact. energy: -0.141 local terms energy: -158.897173 where: bonds (distance) C4'-P energy: -36.437 bonds (distance) P-C4' energy: -35.344 flat angles C4'-P-C4' energy: -39.325 flat angles P-C4'-P energy: -24.975 tors. eta vs tors. theta energy: -22.816 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: 7 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -243.510509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.510509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.510509 (E_RNA) where: Base-Base interactions energy: -111.045 where: short stacking energy: -64.119 Base-Backbone interact. energy: 1.558 local terms energy: -134.023441 where: bonds (distance) C4'-P energy: -40.541 bonds (distance) P-C4' energy: -36.137 flat angles C4'-P-C4' energy: -35.362 flat angles P-C4'-P energy: -22.720 tors. eta vs tors. theta energy: 0.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -177.323518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.323518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.323518 (E_RNA) where: Base-Base interactions energy: -60.997 where: short stacking energy: -45.352 Base-Backbone interact. energy: -0.657 local terms energy: -115.669385 where: bonds (distance) C4'-P energy: -27.645 bonds (distance) P-C4' energy: -43.464 flat angles C4'-P-C4' energy: -33.187 flat angles P-C4'-P energy: -18.480 tors. eta vs tors. theta energy: 7.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -724.384042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.384042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.384042 (E_RNA) where: Base-Base interactions energy: -492.986 where: short stacking energy: -220.134 Base-Backbone interact. energy: -0.088 local terms energy: -231.309915 where: bonds (distance) C4'-P energy: -40.597 bonds (distance) P-C4' energy: -43.114 flat angles C4'-P-C4' energy: -48.610 flat angles P-C4'-P energy: -33.117 tors. eta vs tors. theta energy: -65.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -700.444030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.444030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.444030 (E_RNA) where: Base-Base interactions energy: -478.964 where: short stacking energy: -204.608 Base-Backbone interact. energy: -0.456 local terms energy: -221.024580 where: bonds (distance) C4'-P energy: -36.569 bonds (distance) P-C4' energy: -43.636 flat angles C4'-P-C4' energy: -46.476 flat angles P-C4'-P energy: -29.729 tors. eta vs tors. theta energy: -64.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -684.278592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.278592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.278592 (E_RNA) where: Base-Base interactions energy: -469.342 where: short stacking energy: -211.852 Base-Backbone interact. energy: -0.971 local terms energy: -213.965734 where: bonds (distance) C4'-P energy: -37.426 bonds (distance) P-C4' energy: -38.978 flat angles C4'-P-C4' energy: -46.216 flat angles P-C4'-P energy: -27.185 tors. eta vs tors. theta energy: -64.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -643.612647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.612647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.612647 (E_RNA) where: Base-Base interactions energy: -439.319 where: short stacking energy: -183.079 Base-Backbone interact. energy: -0.182 local terms energy: -204.112038 where: bonds (distance) C4'-P energy: -42.526 bonds (distance) P-C4' energy: -36.816 flat angles C4'-P-C4' energy: -42.124 flat angles P-C4'-P energy: -32.702 tors. eta vs tors. theta energy: -49.944 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: 10 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -616.743295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.743295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.743295 (E_RNA) where: Base-Base interactions energy: -418.451 where: short stacking energy: -172.213 Base-Backbone interact. energy: 0.276 local terms energy: -198.568136 where: bonds (distance) C4'-P energy: -40.039 bonds (distance) P-C4' energy: -34.076 flat angles C4'-P-C4' energy: -42.356 flat angles P-C4'-P energy: -32.120 tors. eta vs tors. theta energy: -49.977 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: 6, replica: 6 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -599.161200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.161200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.161200 (E_RNA) where: Base-Base interactions energy: -412.136 where: short stacking energy: -168.375 Base-Backbone interact. energy: -0.505 local terms energy: -186.520531 where: bonds (distance) C4'-P energy: -34.607 bonds (distance) P-C4' energy: -38.503 flat angles C4'-P-C4' energy: -38.235 flat angles P-C4'-P energy: -26.249 tors. eta vs tors. theta energy: -48.927 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: 1 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -605.463610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.463610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.463610 (E_RNA) where: Base-Base interactions energy: -413.727 where: short stacking energy: -169.102 Base-Backbone interact. energy: -0.795 local terms energy: -190.941475 where: bonds (distance) C4'-P energy: -30.190 bonds (distance) P-C4' energy: -38.538 flat angles C4'-P-C4' energy: -43.888 flat angles P-C4'-P energy: -30.923 tors. eta vs tors. theta energy: -47.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -262.712727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.712727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.712727 (E_RNA) where: Base-Base interactions energy: -119.273 where: short stacking energy: -72.380 Base-Backbone interact. energy: -1.071 local terms energy: -142.368232 where: bonds (distance) C4'-P energy: -43.601 bonds (distance) P-C4' energy: -38.006 flat angles C4'-P-C4' energy: -35.150 flat angles P-C4'-P energy: -22.750 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: 9, replica: 2 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -189.768868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.768868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.768868 (E_RNA) where: Base-Base interactions energy: -85.125 where: short stacking energy: -48.068 Base-Backbone interact. energy: 2.247 local terms energy: -106.890913 where: bonds (distance) C4'-P energy: -34.483 bonds (distance) P-C4' energy: -32.627 flat angles C4'-P-C4' energy: -27.193 flat angles P-C4'-P energy: -19.708 tors. eta vs tors. theta energy: 7.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -163.743469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.743469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.743469 (E_RNA) where: Base-Base interactions energy: -60.397 where: short stacking energy: -34.885 Base-Backbone interact. energy: 1.520 local terms energy: -104.866965 where: bonds (distance) C4'-P energy: -33.891 bonds (distance) P-C4' energy: -32.513 flat angles C4'-P-C4' energy: -42.043 flat angles P-C4'-P energy: -10.380 tors. eta vs tors. theta energy: 13.960 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: 431 Temperature: 0.900000 Total energy: -722.601589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.601589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.601589 (E_RNA) where: Base-Base interactions energy: -490.010 where: short stacking energy: -203.910 Base-Backbone interact. energy: -0.207 local terms energy: -232.384516 where: bonds (distance) C4'-P energy: -41.881 bonds (distance) P-C4' energy: -43.548 flat angles C4'-P-C4' energy: -50.834 flat angles P-C4'-P energy: -34.225 tors. eta vs tors. theta energy: -61.896 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: 5 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -689.682770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.682770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.682770 (E_RNA) where: Base-Base interactions energy: -482.450 where: short stacking energy: -200.155 Base-Backbone interact. energy: 0.678 local terms energy: -207.910684 where: bonds (distance) C4'-P energy: -37.741 bonds (distance) P-C4' energy: -35.545 flat angles C4'-P-C4' energy: -41.937 flat angles P-C4'-P energy: -33.163 tors. eta vs tors. theta energy: -59.526 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: 3 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -678.191532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.191532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.191532 (E_RNA) where: Base-Base interactions energy: -447.166 where: short stacking energy: -194.178 Base-Backbone interact. energy: 0.674 local terms energy: -231.700017 where: bonds (distance) C4'-P energy: -45.288 bonds (distance) P-C4' energy: -44.774 flat angles C4'-P-C4' energy: -46.037 flat angles P-C4'-P energy: -30.412 tors. eta vs tors. theta energy: -65.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -628.734741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.734741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.734741 (E_RNA) where: Base-Base interactions energy: -423.935 where: short stacking energy: -180.393 Base-Backbone interact. energy: -0.129 local terms energy: -204.671388 where: bonds (distance) C4'-P energy: -38.827 bonds (distance) P-C4' energy: -36.054 flat angles C4'-P-C4' energy: -42.040 flat angles P-C4'-P energy: -29.968 tors. eta vs tors. theta energy: -57.782 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: 5, replica: 4 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -624.646957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.646957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.646957 (E_RNA) where: Base-Base interactions energy: -424.387 where: short stacking energy: -180.513 Base-Backbone interact. energy: -0.272 local terms energy: -199.988439 where: bonds (distance) C4'-P energy: -35.474 bonds (distance) P-C4' energy: -38.599 flat angles C4'-P-C4' energy: -41.961 flat angles P-C4'-P energy: -35.166 tors. eta vs tors. theta energy: -48.788 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: 1 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -604.410215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.410215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.410215 (E_RNA) where: Base-Base interactions energy: -406.285 where: short stacking energy: -169.452 Base-Backbone interact. energy: -0.509 local terms energy: -197.615628 where: bonds (distance) C4'-P energy: -37.251 bonds (distance) P-C4' energy: -31.654 flat angles C4'-P-C4' energy: -46.947 flat angles P-C4'-P energy: -31.230 tors. eta vs tors. theta energy: -50.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -581.927558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.927558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.927558 (E_RNA) where: Base-Base interactions energy: -393.155 where: short stacking energy: -175.879 Base-Backbone interact. energy: -0.111 local terms energy: -188.660967 where: bonds (distance) C4'-P energy: -34.220 bonds (distance) P-C4' energy: -39.097 flat angles C4'-P-C4' energy: -36.390 flat angles P-C4'-P energy: -27.570 tors. eta vs tors. theta energy: -51.385 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: 8 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -295.611644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.611644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.611644 (E_RNA) where: Base-Base interactions energy: -170.354 where: short stacking energy: -68.886 Base-Backbone interact. energy: -1.055 local terms energy: -124.202865 where: bonds (distance) C4'-P energy: -34.293 bonds (distance) P-C4' energy: -31.054 flat angles C4'-P-C4' energy: -35.721 flat angles P-C4'-P energy: -19.655 tors. eta vs tors. theta energy: -3.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -182.902405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.902405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.902405 (E_RNA) where: Base-Base interactions energy: -68.431 where: short stacking energy: -45.696 Base-Backbone interact. energy: 3.955 local terms energy: -118.426439 where: bonds (distance) C4'-P energy: -24.857 bonds (distance) P-C4' energy: -44.707 flat angles C4'-P-C4' energy: -28.526 flat angles P-C4'-P energy: -16.861 tors. eta vs tors. theta energy: -3.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -183.428693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.428693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.428693 (E_RNA) where: Base-Base interactions energy: -62.911 where: short stacking energy: -53.283 Base-Backbone interact. energy: -1.111 local terms energy: -119.406119 where: bonds (distance) C4'-P energy: -33.630 bonds (distance) P-C4' energy: -36.580 flat angles C4'-P-C4' energy: -38.363 flat angles P-C4'-P energy: -9.683 tors. eta vs tors. theta energy: -1.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -717.135779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.135779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.135779 (E_RNA) where: Base-Base interactions energy: -477.628 where: short stacking energy: -206.698 Base-Backbone interact. energy: -0.234 local terms energy: -239.273875 where: bonds (distance) C4'-P energy: -40.757 bonds (distance) P-C4' energy: -46.950 flat angles C4'-P-C4' energy: -46.909 flat angles P-C4'-P energy: -35.451 tors. eta vs tors. theta energy: -69.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -703.493272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.493272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.493272 (E_RNA) where: Base-Base interactions energy: -482.909 where: short stacking energy: -199.310 Base-Backbone interact. energy: -0.500 local terms energy: -220.085047 where: bonds (distance) C4'-P energy: -34.582 bonds (distance) P-C4' energy: -38.895 flat angles C4'-P-C4' energy: -47.638 flat angles P-C4'-P energy: -37.550 tors. eta vs tors. theta energy: -61.420 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: 10 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -653.380325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.380325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.380325 (E_RNA) where: Base-Base interactions energy: -436.414 where: short stacking energy: -189.231 Base-Backbone interact. energy: -0.672 local terms energy: -216.293956 where: bonds (distance) C4'-P energy: -44.524 bonds (distance) P-C4' energy: -36.951 flat angles C4'-P-C4' energy: -45.178 flat angles P-C4'-P energy: -30.985 tors. eta vs tors. theta energy: -58.656 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: 3 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -664.982787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.982787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.982787 (E_RNA) where: Base-Base interactions energy: -450.066 where: short stacking energy: -188.852 Base-Backbone interact. energy: -0.760 local terms energy: -214.156883 where: bonds (distance) C4'-P energy: -37.558 bonds (distance) P-C4' energy: -39.513 flat angles C4'-P-C4' energy: -46.399 flat angles P-C4'-P energy: -28.136 tors. eta vs tors. theta energy: -62.550 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: 4 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -619.871370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.871370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.871370 (E_RNA) where: Base-Base interactions energy: -419.292 where: short stacking energy: -176.858 Base-Backbone interact. energy: -0.126 local terms energy: -200.453202 where: bonds (distance) C4'-P energy: -41.649 bonds (distance) P-C4' energy: -42.065 flat angles C4'-P-C4' energy: -37.941 flat angles P-C4'-P energy: -25.906 tors. eta vs tors. theta energy: -52.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -594.543913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.543913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.543913 (E_RNA) where: Base-Base interactions energy: -391.794 where: short stacking energy: -152.912 Base-Backbone interact. energy: -0.454 local terms energy: -202.296605 where: bonds (distance) C4'-P energy: -40.597 bonds (distance) P-C4' energy: -36.168 flat angles C4'-P-C4' energy: -47.399 flat angles P-C4'-P energy: -28.495 tors. eta vs tors. theta energy: -49.637 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: 6 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -593.368347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.368347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.368347 (E_RNA) where: Base-Base interactions energy: -390.250 where: short stacking energy: -170.938 Base-Backbone interact. energy: -0.594 local terms energy: -202.524485 where: bonds (distance) C4'-P energy: -39.183 bonds (distance) P-C4' energy: -39.123 flat angles C4'-P-C4' energy: -42.818 flat angles P-C4'-P energy: -29.321 tors. eta vs tors. theta energy: -52.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -318.164875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.164875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.164875 (E_RNA) where: Base-Base interactions energy: -179.252 where: short stacking energy: -103.288 Base-Backbone interact. energy: -2.557 local terms energy: -136.355234 where: bonds (distance) C4'-P energy: -32.137 bonds (distance) P-C4' energy: -27.340 flat angles C4'-P-C4' energy: -31.191 flat angles P-C4'-P energy: -21.009 tors. eta vs tors. theta energy: -24.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -183.548463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.548463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.548463 (E_RNA) where: Base-Base interactions energy: -65.372 where: short stacking energy: -52.650 Base-Backbone interact. energy: -0.849 local terms energy: -117.326631 where: bonds (distance) C4'-P energy: -33.821 bonds (distance) P-C4' energy: -39.114 flat angles C4'-P-C4' energy: -27.550 flat angles P-C4'-P energy: -20.197 tors. eta vs tors. theta energy: 3.355 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: 2 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -182.680943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.680943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.680943 (E_RNA) where: Base-Base interactions energy: -58.348 where: short stacking energy: -48.918 Base-Backbone interact. energy: -0.210 local terms energy: -124.122508 where: bonds (distance) C4'-P energy: -36.622 bonds (distance) P-C4' energy: -32.234 flat angles C4'-P-C4' energy: -33.644 flat angles P-C4'-P energy: -21.524 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: 1, replica: 9 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -705.150677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.150677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.150677 (E_RNA) where: Base-Base interactions energy: -484.614 where: short stacking energy: -213.148 Base-Backbone interact. energy: 0.593 local terms energy: -221.129773 where: bonds (distance) C4'-P energy: -42.391 bonds (distance) P-C4' energy: -35.088 flat angles C4'-P-C4' energy: -49.046 flat angles P-C4'-P energy: -29.862 tors. eta vs tors. theta energy: -64.743 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: 5 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -711.871392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.871392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.871392 (E_RNA) where: Base-Base interactions energy: -486.396 where: short stacking energy: -202.207 Base-Backbone interact. energy: 0.032 local terms energy: -225.507317 where: bonds (distance) C4'-P energy: -44.518 bonds (distance) P-C4' energy: -37.767 flat angles C4'-P-C4' energy: -46.039 flat angles P-C4'-P energy: -35.332 tors. eta vs tors. theta energy: -61.851 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: 10 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -660.609765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.609765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.609765 (E_RNA) where: Base-Base interactions energy: -450.253 where: short stacking energy: -202.108 Base-Backbone interact. energy: -0.256 local terms energy: -210.100952 where: bonds (distance) C4'-P energy: -29.897 bonds (distance) P-C4' energy: -42.195 flat angles C4'-P-C4' energy: -45.065 flat angles P-C4'-P energy: -31.873 tors. eta vs tors. theta energy: -61.070 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: 3 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -663.061870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.061870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.061870 (E_RNA) where: Base-Base interactions energy: -450.769 where: short stacking energy: -203.679 Base-Backbone interact. energy: 0.268 local terms energy: -212.561307 where: bonds (distance) C4'-P energy: -40.321 bonds (distance) P-C4' energy: -42.397 flat angles C4'-P-C4' energy: -42.584 flat angles P-C4'-P energy: -29.756 tors. eta vs tors. theta energy: -57.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -627.254816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.254816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.254816 (E_RNA) where: Base-Base interactions energy: -427.260 where: short stacking energy: -183.553 Base-Backbone interact. energy: -1.648 local terms energy: -198.347056 where: bonds (distance) C4'-P energy: -41.910 bonds (distance) P-C4' energy: -35.027 flat angles C4'-P-C4' energy: -42.298 flat angles P-C4'-P energy: -23.110 tors. eta vs tors. theta energy: -56.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -599.500430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.500430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.500430 (E_RNA) where: Base-Base interactions energy: -422.304 where: short stacking energy: -171.187 Base-Backbone interact. energy: -0.123 local terms energy: -177.072819 where: bonds (distance) C4'-P energy: -45.492 bonds (distance) P-C4' energy: -23.394 flat angles C4'-P-C4' energy: -36.965 flat angles P-C4'-P energy: -18.877 tors. eta vs tors. theta energy: -52.344 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: 1 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -560.851885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.851885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.851885 (E_RNA) where: Base-Base interactions energy: -377.007 where: short stacking energy: -158.152 Base-Backbone interact. energy: 1.429 local terms energy: -185.274104 where: bonds (distance) C4'-P energy: -37.578 bonds (distance) P-C4' energy: -41.385 flat angles C4'-P-C4' energy: -32.692 flat angles P-C4'-P energy: -29.894 tors. eta vs tors. theta energy: -43.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -200.684107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.684107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.684107 (E_RNA) where: Base-Base interactions energy: -93.536 where: short stacking energy: -61.802 Base-Backbone interact. energy: -1.486 local terms energy: -105.661806 where: bonds (distance) C4'-P energy: -38.222 bonds (distance) P-C4' energy: -30.020 flat angles C4'-P-C4' energy: -22.504 flat angles P-C4'-P energy: -11.385 tors. eta vs tors. theta energy: -3.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -247.024692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.024692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.024692 (E_RNA) where: Base-Base interactions energy: -111.737 where: short stacking energy: -66.340 Base-Backbone interact. energy: -0.012 local terms energy: -135.274925 where: bonds (distance) C4'-P energy: -35.619 bonds (distance) P-C4' energy: -41.322 flat angles C4'-P-C4' energy: -37.121 flat angles P-C4'-P energy: -11.519 tors. eta vs tors. theta energy: -9.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -195.802671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.802671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.802671 (E_RNA) where: Base-Base interactions energy: -71.940 where: short stacking energy: -49.259 Base-Backbone interact. energy: 0.824 local terms energy: -124.686960 where: bonds (distance) C4'-P energy: -29.401 bonds (distance) P-C4' energy: -44.583 flat angles C4'-P-C4' energy: -25.139 flat angles P-C4'-P energy: -25.388 tors. eta vs tors. theta energy: -0.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -713.730526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.730526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.730526 (E_RNA) where: Base-Base interactions energy: -486.032 where: short stacking energy: -214.626 Base-Backbone interact. energy: -0.224 local terms energy: -227.474924 where: bonds (distance) C4'-P energy: -40.873 bonds (distance) P-C4' energy: -44.142 flat angles C4'-P-C4' energy: -41.681 flat angles P-C4'-P energy: -34.544 tors. eta vs tors. theta energy: -66.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -700.965845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.965845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.965845 (E_RNA) where: Base-Base interactions energy: -477.696 where: short stacking energy: -206.927 Base-Backbone interact. energy: -0.586 local terms energy: -222.684343 where: bonds (distance) C4'-P energy: -39.785 bonds (distance) P-C4' energy: -41.022 flat angles C4'-P-C4' energy: -44.460 flat angles P-C4'-P energy: -34.052 tors. eta vs tors. theta energy: -63.364 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: 3, replica: 3 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -657.380899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.380899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.380899 (E_RNA) where: Base-Base interactions energy: -447.856 where: short stacking energy: -191.681 Base-Backbone interact. energy: -1.053 local terms energy: -208.472144 where: bonds (distance) C4'-P energy: -42.820 bonds (distance) P-C4' energy: -41.781 flat angles C4'-P-C4' energy: -41.670 flat angles P-C4'-P energy: -22.478 tors. eta vs tors. theta energy: -59.723 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: 10 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -655.246757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.246757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.246757 (E_RNA) where: Base-Base interactions energy: -452.014 where: short stacking energy: -188.446 Base-Backbone interact. energy: -0.276 local terms energy: -202.955938 where: bonds (distance) C4'-P energy: -36.818 bonds (distance) P-C4' energy: -34.980 flat angles C4'-P-C4' energy: -46.203 flat angles P-C4'-P energy: -30.457 tors. eta vs tors. theta energy: -54.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -619.616604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.616604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.616604 (E_RNA) where: Base-Base interactions energy: -422.482 where: short stacking energy: -178.404 Base-Backbone interact. energy: -0.250 local terms energy: -196.885100 where: bonds (distance) C4'-P energy: -37.464 bonds (distance) P-C4' energy: -34.595 flat angles C4'-P-C4' energy: -38.272 flat angles P-C4'-P energy: -29.810 tors. eta vs tors. theta energy: -56.744 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: 4 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -599.724840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.724840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.724840 (E_RNA) where: Base-Base interactions energy: -403.436 where: short stacking energy: -167.216 Base-Backbone interact. energy: -0.780 local terms energy: -195.508522 where: bonds (distance) C4'-P energy: -39.767 bonds (distance) P-C4' energy: -40.991 flat angles C4'-P-C4' energy: -41.208 flat angles P-C4'-P energy: -26.726 tors. eta vs tors. theta energy: -46.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -591.507276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.507276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.507276 (E_RNA) where: Base-Base interactions energy: -401.032 where: short stacking energy: -173.016 Base-Backbone interact. energy: -1.805 local terms energy: -188.670207 where: bonds (distance) C4'-P energy: -30.784 bonds (distance) P-C4' energy: -29.427 flat angles C4'-P-C4' energy: -43.535 flat angles P-C4'-P energy: -34.493 tors. eta vs tors. theta energy: -50.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -269.721903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.721903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.721903 (E_RNA) where: Base-Base interactions energy: -137.723 where: short stacking energy: -81.620 Base-Backbone interact. energy: -0.182 local terms energy: -131.816592 where: bonds (distance) C4'-P energy: -27.747 bonds (distance) P-C4' energy: -34.933 flat angles C4'-P-C4' energy: -27.782 flat angles P-C4'-P energy: -29.242 tors. eta vs tors. theta energy: -12.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -208.751408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.751408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.751408 (E_RNA) where: Base-Base interactions energy: -81.039 where: short stacking energy: -62.950 Base-Backbone interact. energy: -0.335 local terms energy: -127.377125 where: bonds (distance) C4'-P energy: -27.459 bonds (distance) P-C4' energy: -32.697 flat angles C4'-P-C4' energy: -31.392 flat angles P-C4'-P energy: -27.356 tors. eta vs tors. theta energy: -8.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -241.312411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.312411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.312411 (E_RNA) where: Base-Base interactions energy: -125.334 where: short stacking energy: -62.701 Base-Backbone interact. energy: 2.159 local terms energy: -118.136999 where: bonds (distance) C4'-P energy: -33.923 bonds (distance) P-C4' energy: -33.797 flat angles C4'-P-C4' energy: -31.574 flat angles P-C4'-P energy: -16.573 tors. eta vs tors. theta energy: -2.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -723.611735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.611735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.611735 (E_RNA) where: Base-Base interactions energy: -485.736 where: short stacking energy: -205.262 Base-Backbone interact. energy: -1.101 local terms energy: -236.774894 where: bonds (distance) C4'-P energy: -37.379 bonds (distance) P-C4' energy: -48.458 flat angles C4'-P-C4' energy: -48.724 flat angles P-C4'-P energy: -34.043 tors. eta vs tors. theta energy: -68.170 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: 3 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -684.632078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.632078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.632078 (E_RNA) where: Base-Base interactions energy: -464.163 where: short stacking energy: -197.663 Base-Backbone interact. energy: -2.083 local terms energy: -218.386499 where: bonds (distance) C4'-P energy: -41.528 bonds (distance) P-C4' energy: -39.647 flat angles C4'-P-C4' energy: -46.888 flat angles P-C4'-P energy: -27.637 tors. eta vs tors. theta energy: -62.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -690.336565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.336565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.336565 (E_RNA) where: Base-Base interactions energy: -473.647 where: short stacking energy: -205.616 Base-Backbone interact. energy: 0.593 local terms energy: -217.282382 where: bonds (distance) C4'-P energy: -33.872 bonds (distance) P-C4' energy: -42.823 flat angles C4'-P-C4' energy: -51.712 flat angles P-C4'-P energy: -31.844 tors. eta vs tors. theta energy: -57.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -641.079715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.079715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.079715 (E_RNA) where: Base-Base interactions energy: -434.688 where: short stacking energy: -191.411 Base-Backbone interact. energy: -1.341 local terms energy: -205.050604 where: bonds (distance) C4'-P energy: -31.657 bonds (distance) P-C4' energy: -44.516 flat angles C4'-P-C4' energy: -44.556 flat angles P-C4'-P energy: -26.675 tors. eta vs tors. theta energy: -57.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -638.957332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.957332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.957332 (E_RNA) where: Base-Base interactions energy: -429.920 where: short stacking energy: -184.172 Base-Backbone interact. energy: -0.434 local terms energy: -208.603246 where: bonds (distance) C4'-P energy: -28.832 bonds (distance) P-C4' energy: -42.348 flat angles C4'-P-C4' energy: -41.697 flat angles P-C4'-P energy: -32.775 tors. eta vs tors. theta energy: -62.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -607.622745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.622745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.622745 (E_RNA) where: Base-Base interactions energy: -417.291 where: short stacking energy: -183.760 Base-Backbone interact. energy: -0.646 local terms energy: -189.685357 where: bonds (distance) C4'-P energy: -29.869 bonds (distance) P-C4' energy: -36.156 flat angles C4'-P-C4' energy: -40.544 flat angles P-C4'-P energy: -33.663 tors. eta vs tors. theta energy: -49.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -585.069089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.069089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.069089 (E_RNA) where: Base-Base interactions energy: -403.245 where: short stacking energy: -174.408 Base-Backbone interact. energy: -0.329 local terms energy: -181.494462 where: bonds (distance) C4'-P energy: -32.004 bonds (distance) P-C4' energy: -38.713 flat angles C4'-P-C4' energy: -41.418 flat angles P-C4'-P energy: -23.699 tors. eta vs tors. theta energy: -45.659 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: 8, replica: 2 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -209.239011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.239011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.239011 (E_RNA) where: Base-Base interactions energy: -82.143 where: short stacking energy: -65.880 Base-Backbone interact. energy: -0.613 local terms energy: -126.483338 where: bonds (distance) C4'-P energy: -37.227 bonds (distance) P-C4' energy: -31.247 flat angles C4'-P-C4' energy: -22.800 flat angles P-C4'-P energy: -27.501 tors. eta vs tors. theta energy: -7.708 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: 7 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -185.609655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.609655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.609655 (E_RNA) where: Base-Base interactions energy: -45.155 where: short stacking energy: -40.639 Base-Backbone interact. energy: -0.555 local terms energy: -139.898986 where: bonds (distance) C4'-P energy: -36.107 bonds (distance) P-C4' energy: -44.955 flat angles C4'-P-C4' energy: -33.665 flat angles P-C4'-P energy: -28.177 tors. eta vs tors. theta energy: 3.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -234.854048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.854048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.854048 (E_RNA) where: Base-Base interactions energy: -109.839 where: short stacking energy: -71.523 Base-Backbone interact. energy: 1.278 local terms energy: -126.292351 where: bonds (distance) C4'-P energy: -27.710 bonds (distance) P-C4' energy: -42.502 flat angles C4'-P-C4' energy: -28.378 flat angles P-C4'-P energy: -16.735 tors. eta vs tors. theta energy: -10.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -714.787360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.787360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.787360 (E_RNA) where: Base-Base interactions energy: -492.918 where: short stacking energy: -205.033 Base-Backbone interact. energy: -0.137 local terms energy: -221.732435 where: bonds (distance) C4'-P energy: -38.637 bonds (distance) P-C4' energy: -42.274 flat angles C4'-P-C4' energy: -46.865 flat angles P-C4'-P energy: -36.322 tors. eta vs tors. theta energy: -57.635 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: 3 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -680.708474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.708474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.708474 (E_RNA) where: Base-Base interactions energy: -458.999 where: short stacking energy: -201.649 Base-Backbone interact. energy: -0.282 local terms energy: -221.427955 where: bonds (distance) C4'-P energy: -41.305 bonds (distance) P-C4' energy: -39.102 flat angles C4'-P-C4' energy: -49.673 flat angles P-C4'-P energy: -28.271 tors. eta vs tors. theta energy: -63.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -652.495797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.495797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.495797 (E_RNA) where: Base-Base interactions energy: -439.198 where: short stacking energy: -198.847 Base-Backbone interact. energy: -0.747 local terms energy: -212.551652 where: bonds (distance) C4'-P energy: -36.090 bonds (distance) P-C4' energy: -44.271 flat angles C4'-P-C4' energy: -40.396 flat angles P-C4'-P energy: -33.904 tors. eta vs tors. theta energy: -57.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -663.372106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.372106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.372106 (E_RNA) where: Base-Base interactions energy: -457.774 where: short stacking energy: -199.813 Base-Backbone interact. energy: 1.813 local terms energy: -207.411136 where: bonds (distance) C4'-P energy: -28.543 bonds (distance) P-C4' energy: -36.356 flat angles C4'-P-C4' energy: -46.547 flat angles P-C4'-P energy: -32.109 tors. eta vs tors. theta energy: -63.856 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: 4 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -608.411758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.411758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.411758 (E_RNA) where: Base-Base interactions energy: -414.209 where: short stacking energy: -170.552 Base-Backbone interact. energy: -0.238 local terms energy: -193.964564 where: bonds (distance) C4'-P energy: -35.121 bonds (distance) P-C4' energy: -35.631 flat angles C4'-P-C4' energy: -47.548 flat angles P-C4'-P energy: -24.598 tors. eta vs tors. theta energy: -51.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -583.007848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.007848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.007848 (E_RNA) where: Base-Base interactions energy: -399.331 where: short stacking energy: -174.554 Base-Backbone interact. energy: 0.901 local terms energy: -184.577869 where: bonds (distance) C4'-P energy: -35.265 bonds (distance) P-C4' energy: -42.670 flat angles C4'-P-C4' energy: -32.240 flat angles P-C4'-P energy: -23.901 tors. eta vs tors. theta energy: -50.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -579.405845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.405845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.405845 (E_RNA) where: Base-Base interactions energy: -395.779 where: short stacking energy: -153.510 Base-Backbone interact. energy: 2.235 local terms energy: -185.862328 where: bonds (distance) C4'-P energy: -29.058 bonds (distance) P-C4' energy: -38.012 flat angles C4'-P-C4' energy: -40.434 flat angles P-C4'-P energy: -32.204 tors. eta vs tors. theta energy: -46.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -210.119673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.119673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.119673 (E_RNA) where: Base-Base interactions energy: -74.236 where: short stacking energy: -67.239 Base-Backbone interact. energy: -0.482 local terms energy: -135.401613 where: bonds (distance) C4'-P energy: -38.898 bonds (distance) P-C4' energy: -33.360 flat angles C4'-P-C4' energy: -26.958 flat angles P-C4'-P energy: -23.193 tors. eta vs tors. theta energy: -12.993 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: 8 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -185.360530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.360530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.360530 (E_RNA) where: Base-Base interactions energy: -87.091 where: short stacking energy: -58.282 Base-Backbone interact. energy: -1.646 local terms energy: -96.623087 where: bonds (distance) C4'-P energy: -27.741 bonds (distance) P-C4' energy: -32.463 flat angles C4'-P-C4' energy: -30.821 flat angles P-C4'-P energy: -17.200 tors. eta vs tors. theta energy: 11.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -186.893744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.893744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.893744 (E_RNA) where: Base-Base interactions energy: -71.201 where: short stacking energy: -66.882 Base-Backbone interact. energy: -1.255 local terms energy: -114.437500 where: bonds (distance) C4'-P energy: -28.334 bonds (distance) P-C4' energy: -32.117 flat angles C4'-P-C4' energy: -30.329 flat angles P-C4'-P energy: -19.070 tors. eta vs tors. theta energy: -4.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -711.649993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.649993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.649993 (E_RNA) where: Base-Base interactions energy: -495.946 where: short stacking energy: -207.950 Base-Backbone interact. energy: -1.861 local terms energy: -213.843073 where: bonds (distance) C4'-P energy: -43.017 bonds (distance) P-C4' energy: -33.450 flat angles C4'-P-C4' energy: -46.782 flat angles P-C4'-P energy: -32.491 tors. eta vs tors. theta energy: -58.102 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: 10 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -673.224078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.224078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.224078 (E_RNA) where: Base-Base interactions energy: -466.846 where: short stacking energy: -207.870 Base-Backbone interact. energy: 0.594 local terms energy: -206.971873 where: bonds (distance) C4'-P energy: -45.606 bonds (distance) P-C4' energy: -33.335 flat angles C4'-P-C4' energy: -46.298 flat angles P-C4'-P energy: -30.117 tors. eta vs tors. theta energy: -51.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -656.789773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.789773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.789773 (E_RNA) where: Base-Base interactions energy: -446.590 where: short stacking energy: -181.310 Base-Backbone interact. energy: -0.201 local terms energy: -209.999143 where: bonds (distance) C4'-P energy: -39.513 bonds (distance) P-C4' energy: -39.894 flat angles C4'-P-C4' energy: -47.448 flat angles P-C4'-P energy: -31.536 tors. eta vs tors. theta energy: -51.608 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: 437 Temperature: 1.050000 Total energy: -662.023228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.023228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.023228 (E_RNA) where: Base-Base interactions energy: -463.093 where: short stacking energy: -187.092 Base-Backbone interact. energy: 0.100 local terms energy: -199.029862 where: bonds (distance) C4'-P energy: -39.540 bonds (distance) P-C4' energy: -30.104 flat angles C4'-P-C4' energy: -48.400 flat angles P-C4'-P energy: -24.586 tors. eta vs tors. theta energy: -56.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -617.828831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.828831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.828831 (E_RNA) where: Base-Base interactions energy: -427.240 where: short stacking energy: -175.388 Base-Backbone interact. energy: -0.368 local terms energy: -190.220565 where: bonds (distance) C4'-P energy: -37.769 bonds (distance) P-C4' energy: -38.536 flat angles C4'-P-C4' energy: -41.673 flat angles P-C4'-P energy: -25.755 tors. eta vs tors. theta energy: -46.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -567.428502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.428502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.428502 (E_RNA) where: Base-Base interactions energy: -383.810 where: short stacking energy: -163.635 Base-Backbone interact. energy: -0.848 local terms energy: -182.770100 where: bonds (distance) C4'-P energy: -36.144 bonds (distance) P-C4' energy: -33.486 flat angles C4'-P-C4' energy: -35.162 flat angles P-C4'-P energy: -27.783 tors. eta vs tors. theta energy: -50.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -581.879534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.879534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.879534 (E_RNA) where: Base-Base interactions energy: -384.440 where: short stacking energy: -162.253 Base-Backbone interact. energy: -1.364 local terms energy: -196.074596 where: bonds (distance) C4'-P energy: -29.373 bonds (distance) P-C4' energy: -45.731 flat angles C4'-P-C4' energy: -45.511 flat angles P-C4'-P energy: -28.450 tors. eta vs tors. theta energy: -47.009 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: 8 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -228.770327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.770327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.770327 (E_RNA) where: Base-Base interactions energy: -107.074 where: short stacking energy: -65.430 Base-Backbone interact. energy: -0.424 local terms energy: -121.272469 where: bonds (distance) C4'-P energy: -34.707 bonds (distance) P-C4' energy: -38.966 flat angles C4'-P-C4' energy: -30.015 flat angles P-C4'-P energy: -18.320 tors. eta vs tors. theta energy: 0.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -192.025724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.025724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.025724 (E_RNA) where: Base-Base interactions energy: -68.470 where: short stacking energy: -47.770 Base-Backbone interact. energy: -1.090 local terms energy: -122.465984 where: bonds (distance) C4'-P energy: -36.225 bonds (distance) P-C4' energy: -36.234 flat angles C4'-P-C4' energy: -31.824 flat angles P-C4'-P energy: -18.051 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: 7 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -189.095113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.095113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.095113 (E_RNA) where: Base-Base interactions energy: -64.688 where: short stacking energy: -56.312 Base-Backbone interact. energy: -0.482 local terms energy: -123.924981 where: bonds (distance) C4'-P energy: -33.647 bonds (distance) P-C4' energy: -41.185 flat angles C4'-P-C4' energy: -29.037 flat angles P-C4'-P energy: -20.292 tors. eta vs tors. theta energy: 0.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -719.025607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.025607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.025607 (E_RNA) where: Base-Base interactions energy: -501.524 where: short stacking energy: -216.894 Base-Backbone interact. energy: -1.051 local terms energy: -216.450869 where: bonds (distance) C4'-P energy: -41.671 bonds (distance) P-C4' energy: -40.079 flat angles C4'-P-C4' energy: -42.831 flat angles P-C4'-P energy: -33.763 tors. eta vs tors. theta energy: -58.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -676.766284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.766284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.766284 (E_RNA) where: Base-Base interactions energy: -471.995 where: short stacking energy: -197.997 Base-Backbone interact. energy: -1.748 local terms energy: -203.022711 where: bonds (distance) C4'-P energy: -38.690 bonds (distance) P-C4' energy: -36.731 flat angles C4'-P-C4' energy: -47.606 flat angles P-C4'-P energy: -26.479 tors. eta vs tors. theta energy: -53.517 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: 9 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -683.769256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.769256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.769256 (E_RNA) where: Base-Base interactions energy: -485.093 where: short stacking energy: -201.746 Base-Backbone interact. energy: -1.064 local terms energy: -197.612347 where: bonds (distance) C4'-P energy: -34.576 bonds (distance) P-C4' energy: -36.725 flat angles C4'-P-C4' energy: -44.798 flat angles P-C4'-P energy: -22.059 tors. eta vs tors. theta energy: -59.455 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: 3 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -655.256766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.256766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.256766 (E_RNA) where: Base-Base interactions energy: -457.765 where: short stacking energy: -186.792 Base-Backbone interact. energy: 0.856 local terms energy: -198.348085 where: bonds (distance) C4'-P energy: -29.454 bonds (distance) P-C4' energy: -40.755 flat angles C4'-P-C4' energy: -39.408 flat angles P-C4'-P energy: -24.228 tors. eta vs tors. theta energy: -64.502 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: 4 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -616.933853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.933853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.933853 (E_RNA) where: Base-Base interactions energy: -422.283 where: short stacking energy: -182.663 Base-Backbone interact. energy: 0.890 local terms energy: -195.540597 where: bonds (distance) C4'-P energy: -44.651 bonds (distance) P-C4' energy: -31.400 flat angles C4'-P-C4' energy: -47.636 flat angles P-C4'-P energy: -24.586 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: 6, replica: 1 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -578.274109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.274109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.274109 (E_RNA) where: Base-Base interactions energy: -383.967 where: short stacking energy: -163.829 Base-Backbone interact. energy: -1.386 local terms energy: -192.921445 where: bonds (distance) C4'-P energy: -43.975 bonds (distance) P-C4' energy: -38.305 flat angles C4'-P-C4' energy: -41.932 flat angles P-C4'-P energy: -27.752 tors. eta vs tors. theta energy: -40.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -577.577545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.577545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.577545 (E_RNA) where: Base-Base interactions energy: -389.856 where: short stacking energy: -165.794 Base-Backbone interact. energy: 1.741 local terms energy: -189.462501 where: bonds (distance) C4'-P energy: -36.525 bonds (distance) P-C4' energy: -33.781 flat angles C4'-P-C4' energy: -41.737 flat angles P-C4'-P energy: -25.005 tors. eta vs tors. theta energy: -52.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -212.943210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.943210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.943210 (E_RNA) where: Base-Base interactions energy: -80.145 where: short stacking energy: -76.934 Base-Backbone interact. energy: -0.373 local terms energy: -132.425202 where: bonds (distance) C4'-P energy: -43.124 bonds (distance) P-C4' energy: -31.032 flat angles C4'-P-C4' energy: -23.256 flat angles P-C4'-P energy: -27.349 tors. eta vs tors. theta energy: -7.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -199.444361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.444361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.444361 (E_RNA) where: Base-Base interactions energy: -84.437 where: short stacking energy: -69.518 Base-Backbone interact. energy: -0.279 local terms energy: -114.729031 where: bonds (distance) C4'-P energy: -23.373 bonds (distance) P-C4' energy: -42.600 flat angles C4'-P-C4' energy: -25.891 flat angles P-C4'-P energy: -12.858 tors. eta vs tors. theta energy: -10.007 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: 2 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -185.300769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.300769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.300769 (E_RNA) where: Base-Base interactions energy: -73.495 where: short stacking energy: -49.647 Base-Backbone interact. energy: 1.627 local terms energy: -113.433003 where: bonds (distance) C4'-P energy: -40.517 bonds (distance) P-C4' energy: -40.438 flat angles C4'-P-C4' energy: -18.345 flat angles P-C4'-P energy: -17.304 tors. eta vs tors. theta energy: 3.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -713.423295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.423295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.423295 (E_RNA) where: Base-Base interactions energy: -494.185 where: short stacking energy: -210.422 Base-Backbone interact. energy: -1.246 local terms energy: -217.992303 where: bonds (distance) C4'-P energy: -39.592 bonds (distance) P-C4' energy: -41.128 flat angles C4'-P-C4' energy: -42.667 flat angles P-C4'-P energy: -31.246 tors. eta vs tors. theta energy: -63.360 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: 439 Temperature: 0.950000 Total energy: -709.037053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.037053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.037053 (E_RNA) where: Base-Base interactions energy: -487.742 where: short stacking energy: -202.017 Base-Backbone interact. energy: 0.008 local terms energy: -221.302698 where: bonds (distance) C4'-P energy: -45.941 bonds (distance) P-C4' energy: -41.741 flat angles C4'-P-C4' energy: -47.616 flat angles P-C4'-P energy: -22.840 tors. eta vs tors. theta energy: -63.165 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: 10 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -675.872002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.872002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.872002 (E_RNA) where: Base-Base interactions energy: -477.650 where: short stacking energy: -208.618 Base-Backbone interact. energy: -0.293 local terms energy: -197.929208 where: bonds (distance) C4'-P energy: -37.294 bonds (distance) P-C4' energy: -29.903 flat angles C4'-P-C4' energy: -41.681 flat angles P-C4'-P energy: -24.209 tors. eta vs tors. theta energy: -64.842 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: 3 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -670.584523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.584523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.584523 (E_RNA) where: Base-Base interactions energy: -449.367 where: short stacking energy: -196.892 Base-Backbone interact. energy: -0.024 local terms energy: -221.193710 where: bonds (distance) C4'-P energy: -39.211 bonds (distance) P-C4' energy: -45.329 flat angles C4'-P-C4' energy: -47.980 flat angles P-C4'-P energy: -24.940 tors. eta vs tors. theta energy: -63.733 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: 4 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -608.454104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.454104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.454104 (E_RNA) where: Base-Base interactions energy: -423.039 where: short stacking energy: -171.729 Base-Backbone interact. energy: -0.725 local terms energy: -184.689605 where: bonds (distance) C4'-P energy: -40.884 bonds (distance) P-C4' energy: -31.771 flat angles C4'-P-C4' energy: -36.236 flat angles P-C4'-P energy: -30.132 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: 6, replica: 1 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -589.900516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.900516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.900516 (E_RNA) where: Base-Base interactions energy: -398.310 where: short stacking energy: -163.195 Base-Backbone interact. energy: -0.653 local terms energy: -190.937074 where: bonds (distance) C4'-P energy: -39.427 bonds (distance) P-C4' energy: -41.105 flat angles C4'-P-C4' energy: -42.043 flat angles P-C4'-P energy: -22.912 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: 7, replica: 6 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -595.470593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.470593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.470593 (E_RNA) where: Base-Base interactions energy: -389.348 where: short stacking energy: -175.100 Base-Backbone interact. energy: -0.251 local terms energy: -205.871329 where: bonds (distance) C4'-P energy: -44.943 bonds (distance) P-C4' energy: -37.447 flat angles C4'-P-C4' energy: -43.505 flat angles P-C4'-P energy: -24.740 tors. eta vs tors. theta energy: -55.236 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: 8 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -232.553345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.553345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.553345 (E_RNA) where: Base-Base interactions energy: -97.261 where: short stacking energy: -65.351 Base-Backbone interact. energy: -0.089 local terms energy: -135.202424 where: bonds (distance) C4'-P energy: -35.098 bonds (distance) P-C4' energy: -33.783 flat angles C4'-P-C4' energy: -39.213 flat angles P-C4'-P energy: -25.256 tors. eta vs tors. theta energy: -1.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -181.230247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.230247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.230247 (E_RNA) where: Base-Base interactions energy: -70.913 where: short stacking energy: -43.051 Base-Backbone interact. energy: -1.363 local terms energy: -108.954208 where: bonds (distance) C4'-P energy: -33.378 bonds (distance) P-C4' energy: -24.084 flat angles C4'-P-C4' energy: -38.183 flat angles P-C4'-P energy: -21.323 tors. eta vs tors. theta energy: 8.014 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: 10, replica: 2 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -178.199006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.199006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.199006 (E_RNA) where: Base-Base interactions energy: -62.171 where: short stacking energy: -51.375 Base-Backbone interact. energy: 0.098 local terms energy: -116.126103 where: bonds (distance) C4'-P energy: -32.525 bonds (distance) P-C4' energy: -37.270 flat angles C4'-P-C4' energy: -34.604 flat angles P-C4'-P energy: -14.275 tors. eta vs tors. theta energy: 2.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -713.367906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.367906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.367906 (E_RNA) where: Base-Base interactions energy: -495.715 where: short stacking energy: -217.133 Base-Backbone interact. energy: -0.162 local terms energy: -217.491155 where: bonds (distance) C4'-P energy: -39.621 bonds (distance) P-C4' energy: -44.088 flat angles C4'-P-C4' energy: -44.787 flat angles P-C4'-P energy: -27.785 tors. eta vs tors. theta energy: -61.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -711.069181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.069181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.069181 (E_RNA) where: Base-Base interactions energy: -492.401 where: short stacking energy: -207.321 Base-Backbone interact. energy: 0.456 local terms energy: -219.123803 where: bonds (distance) C4'-P energy: -43.381 bonds (distance) P-C4' energy: -43.916 flat angles C4'-P-C4' energy: -45.263 flat angles P-C4'-P energy: -26.560 tors. eta vs tors. theta energy: -60.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -675.922058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.922058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.922058 (E_RNA) where: Base-Base interactions energy: -450.906 where: short stacking energy: -187.824 Base-Backbone interact. energy: -0.096 local terms energy: -224.920665 where: bonds (distance) C4'-P energy: -45.533 bonds (distance) P-C4' energy: -40.797 flat angles C4'-P-C4' energy: -45.904 flat angles P-C4'-P energy: -29.300 tors. eta vs tors. theta energy: -63.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -681.936839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.936839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.936839 (E_RNA) where: Base-Base interactions energy: -454.500 where: short stacking energy: -199.641 Base-Backbone interact. energy: -1.286 local terms energy: -226.151560 where: bonds (distance) C4'-P energy: -42.256 bonds (distance) P-C4' energy: -45.326 flat angles C4'-P-C4' energy: -47.033 flat angles P-C4'-P energy: -27.853 tors. eta vs tors. theta energy: -63.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -628.199651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.199651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.199651 (E_RNA) where: Base-Base interactions energy: -417.691 where: short stacking energy: -174.254 Base-Backbone interact. energy: -0.648 local terms energy: -209.860800 where: bonds (distance) C4'-P energy: -35.815 bonds (distance) P-C4' energy: -42.467 flat angles C4'-P-C4' energy: -45.362 flat angles P-C4'-P energy: -29.957 tors. eta vs tors. theta energy: -56.260 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: 4 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -613.391268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.391268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.391268 (E_RNA) where: Base-Base interactions energy: -421.735 where: short stacking energy: -189.945 Base-Backbone interact. energy: -1.031 local terms energy: -190.625467 where: bonds (distance) C4'-P energy: -30.280 bonds (distance) P-C4' energy: -37.912 flat angles C4'-P-C4' energy: -42.531 flat angles P-C4'-P energy: -26.067 tors. eta vs tors. theta energy: -53.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -574.501708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.501708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.501708 (E_RNA) where: Base-Base interactions energy: -396.040 where: short stacking energy: -170.491 Base-Backbone interact. energy: -0.247 local terms energy: -178.215133 where: bonds (distance) C4'-P energy: -37.893 bonds (distance) P-C4' energy: -36.767 flat angles C4'-P-C4' energy: -33.548 flat angles P-C4'-P energy: -21.535 tors. eta vs tors. theta energy: -48.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -220.397369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.397369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.397369 (E_RNA) where: Base-Base interactions energy: -85.428 where: short stacking energy: -56.787 Base-Backbone interact. energy: -0.249 local terms energy: -134.720474 where: bonds (distance) C4'-P energy: -27.558 bonds (distance) P-C4' energy: -46.917 flat angles C4'-P-C4' energy: -36.682 flat angles P-C4'-P energy: -16.944 tors. eta vs tors. theta energy: -6.620 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: 7 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -195.603400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.603400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.603400 (E_RNA) where: Base-Base interactions energy: -82.155 where: short stacking energy: -60.194 Base-Backbone interact. energy: -0.542 local terms energy: -112.906330 where: bonds (distance) C4'-P energy: -28.673 bonds (distance) P-C4' energy: -36.402 flat angles C4'-P-C4' energy: -29.554 flat angles P-C4'-P energy: -18.276 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: 2 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -173.043658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.043658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.043658 (E_RNA) where: Base-Base interactions energy: -58.130 where: short stacking energy: -47.705 Base-Backbone interact. energy: -0.433 local terms energy: -114.480794 where: bonds (distance) C4'-P energy: -33.707 bonds (distance) P-C4' energy: -40.790 flat angles C4'-P-C4' energy: -18.305 flat angles P-C4'-P energy: -18.809 tors. eta vs tors. theta energy: -2.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -697.967024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.967024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.967024 (E_RNA) where: Base-Base interactions energy: -475.806 where: short stacking energy: -205.632 Base-Backbone interact. energy: 0.392 local terms energy: -222.553761 where: bonds (distance) C4'-P energy: -43.013 bonds (distance) P-C4' energy: -41.020 flat angles C4'-P-C4' energy: -43.311 flat angles P-C4'-P energy: -25.678 tors. eta vs tors. theta energy: -69.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -702.619761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.619761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.619761 (E_RNA) where: Base-Base interactions energy: -473.104 where: short stacking energy: -194.632 Base-Backbone interact. energy: -0.411 local terms energy: -229.105449 where: bonds (distance) C4'-P energy: -40.505 bonds (distance) P-C4' energy: -47.795 flat angles C4'-P-C4' energy: -45.065 flat angles P-C4'-P energy: -31.196 tors. eta vs tors. theta energy: -64.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -678.674988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.674988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.674988 (E_RNA) where: Base-Base interactions energy: -464.567 where: short stacking energy: -191.981 Base-Backbone interact. energy: -0.142 local terms energy: -213.965265 where: bonds (distance) C4'-P energy: -39.458 bonds (distance) P-C4' energy: -39.322 flat angles C4'-P-C4' energy: -41.130 flat angles P-C4'-P energy: -30.806 tors. eta vs tors. theta energy: -63.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -663.639033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.639033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.639033 (E_RNA) where: Base-Base interactions energy: -460.940 where: short stacking energy: -205.502 Base-Backbone interact. energy: -0.300 local terms energy: -202.399702 where: bonds (distance) C4'-P energy: -38.782 bonds (distance) P-C4' energy: -42.810 flat angles C4'-P-C4' energy: -42.266 flat angles P-C4'-P energy: -14.450 tors. eta vs tors. theta energy: -64.092 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: 1 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -634.552272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.552272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.552272 (E_RNA) where: Base-Base interactions energy: -430.828 where: short stacking energy: -178.427 Base-Backbone interact. energy: -0.232 local terms energy: -203.492931 where: bonds (distance) C4'-P energy: -41.483 bonds (distance) P-C4' energy: -38.133 flat angles C4'-P-C4' energy: -41.530 flat angles P-C4'-P energy: -30.255 tors. eta vs tors. theta energy: -52.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -605.630869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.630869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.630869 (E_RNA) where: Base-Base interactions energy: -406.804 where: short stacking energy: -165.448 Base-Backbone interact. energy: 0.287 local terms energy: -199.113970 where: bonds (distance) C4'-P energy: -37.737 bonds (distance) P-C4' energy: -41.329 flat angles C4'-P-C4' energy: -39.492 flat angles P-C4'-P energy: -24.287 tors. eta vs tors. theta energy: -56.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -578.875533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.875533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.875533 (E_RNA) where: Base-Base interactions energy: -399.870 where: short stacking energy: -177.068 Base-Backbone interact. energy: -0.922 local terms energy: -178.083349 where: bonds (distance) C4'-P energy: -34.746 bonds (distance) P-C4' energy: -35.301 flat angles C4'-P-C4' energy: -29.575 flat angles P-C4'-P energy: -30.222 tors. eta vs tors. theta energy: -48.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -226.535235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.535235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.535235 (E_RNA) where: Base-Base interactions energy: -97.089 where: short stacking energy: -66.562 Base-Backbone interact. energy: -0.892 local terms energy: -128.554839 where: bonds (distance) C4'-P energy: -33.651 bonds (distance) P-C4' energy: -35.766 flat angles C4'-P-C4' energy: -31.828 flat angles P-C4'-P energy: -21.206 tors. eta vs tors. theta energy: -6.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -211.731637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.731637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.731637 (E_RNA) where: Base-Base interactions energy: -88.163 where: short stacking energy: -79.280 Base-Backbone interact. energy: -0.725 local terms energy: -122.844309 where: bonds (distance) C4'-P energy: -38.072 bonds (distance) P-C4' energy: -34.136 flat angles C4'-P-C4' energy: -36.668 flat angles P-C4'-P energy: -10.433 tors. eta vs tors. theta energy: -3.535 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: 2 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -177.141948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.141948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.141948 (E_RNA) where: Base-Base interactions energy: -66.879 where: short stacking energy: -46.505 Base-Backbone interact. energy: -0.754 local terms energy: -109.509192 where: bonds (distance) C4'-P energy: -31.258 bonds (distance) P-C4' energy: -30.666 flat angles C4'-P-C4' energy: -35.644 flat angles P-C4'-P energy: -20.017 tors. eta vs tors. theta energy: 8.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -718.575915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.575915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.575915 (E_RNA) where: Base-Base interactions energy: -484.336 where: short stacking energy: -207.910 Base-Backbone interact. energy: -0.238 local terms energy: -234.001506 where: bonds (distance) C4'-P energy: -45.175 bonds (distance) P-C4' energy: -41.784 flat angles C4'-P-C4' energy: -49.972 flat angles P-C4'-P energy: -35.488 tors. eta vs tors. theta energy: -61.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -696.325781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.325781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.325781 (E_RNA) where: Base-Base interactions energy: -469.013 where: short stacking energy: -197.894 Base-Backbone interact. energy: -0.605 local terms energy: -226.708185 where: bonds (distance) C4'-P energy: -43.659 bonds (distance) P-C4' energy: -41.352 flat angles C4'-P-C4' energy: -46.207 flat angles P-C4'-P energy: -31.319 tors. eta vs tors. theta energy: -64.170 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: 3, replica: 3 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -672.002043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.002043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.002043 (E_RNA) where: Base-Base interactions energy: -455.723 where: short stacking energy: -196.383 Base-Backbone interact. energy: 0.319 local terms energy: -216.597362 where: bonds (distance) C4'-P energy: -38.633 bonds (distance) P-C4' energy: -44.787 flat angles C4'-P-C4' energy: -38.714 flat angles P-C4'-P energy: -33.835 tors. eta vs tors. theta energy: -60.629 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: 4, replica: 10 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -654.185928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.185928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.185928 (E_RNA) where: Base-Base interactions energy: -458.340 where: short stacking energy: -198.140 Base-Backbone interact. energy: -0.193 local terms energy: -195.653022 where: bonds (distance) C4'-P energy: -35.374 bonds (distance) P-C4' energy: -38.111 flat angles C4'-P-C4' energy: -39.758 flat angles P-C4'-P energy: -25.589 tors. eta vs tors. theta energy: -56.821 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: 6 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -591.977539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.977539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.977539 (E_RNA) where: Base-Base interactions energy: -406.821 where: short stacking energy: -166.783 Base-Backbone interact. energy: -0.584 local terms energy: -184.573218 where: bonds (distance) C4'-P energy: -27.883 bonds (distance) P-C4' energy: -43.512 flat angles C4'-P-C4' energy: -39.862 flat angles P-C4'-P energy: -28.262 tors. eta vs tors. theta energy: -45.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -627.263905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.263905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.263905 (E_RNA) where: Base-Base interactions energy: -436.374 where: short stacking energy: -178.040 Base-Backbone interact. energy: 0.040 local terms energy: -190.930150 where: bonds (distance) C4'-P energy: -37.288 bonds (distance) P-C4' energy: -32.279 flat angles C4'-P-C4' energy: -39.155 flat angles P-C4'-P energy: -32.312 tors. eta vs tors. theta energy: -49.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -581.983038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.983038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.983038 (E_RNA) where: Base-Base interactions energy: -389.360 where: short stacking energy: -165.921 Base-Backbone interact. energy: -0.419 local terms energy: -192.203938 where: bonds (distance) C4'-P energy: -37.132 bonds (distance) P-C4' energy: -27.602 flat angles C4'-P-C4' energy: -44.825 flat angles P-C4'-P energy: -35.068 tors. eta vs tors. theta energy: -47.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -205.622569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.622569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.622569 (E_RNA) where: Base-Base interactions energy: -84.270 where: short stacking energy: -67.427 Base-Backbone interact. energy: 2.710 local terms energy: -124.063353 where: bonds (distance) C4'-P energy: -34.345 bonds (distance) P-C4' energy: -37.142 flat angles C4'-P-C4' energy: -26.021 flat angles P-C4'-P energy: -17.529 tors. eta vs tors. theta energy: -9.026 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: 442 Temperature: 1.300000 Total energy: -202.970857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.970857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.970857 (E_RNA) where: Base-Base interactions energy: -90.239 where: short stacking energy: -61.255 Base-Backbone interact. energy: 2.031 local terms energy: -114.763123 where: bonds (distance) C4'-P energy: -25.819 bonds (distance) P-C4' energy: -30.661 flat angles C4'-P-C4' energy: -34.798 flat angles P-C4'-P energy: -22.441 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: 7 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -193.814498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.814498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.814498 (E_RNA) where: Base-Base interactions energy: -86.197 where: short stacking energy: -51.178 Base-Backbone interact. energy: 0.744 local terms energy: -108.361577 where: bonds (distance) C4'-P energy: -34.684 bonds (distance) P-C4' energy: -28.788 flat angles C4'-P-C4' energy: -25.410 flat angles P-C4'-P energy: -22.888 tors. eta vs tors. theta energy: 3.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -716.603137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.603137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.603137 (E_RNA) where: Base-Base interactions energy: -497.277 where: short stacking energy: -205.609 Base-Backbone interact. energy: -1.415 local terms energy: -217.911153 where: bonds (distance) C4'-P energy: -40.490 bonds (distance) P-C4' energy: -36.002 flat angles C4'-P-C4' energy: -48.275 flat angles P-C4'-P energy: -29.171 tors. eta vs tors. theta energy: -63.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -701.975437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.975437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.975437 (E_RNA) where: Base-Base interactions energy: -476.976 where: short stacking energy: -198.981 Base-Backbone interact. energy: -0.672 local terms energy: -224.327698 where: bonds (distance) C4'-P energy: -42.954 bonds (distance) P-C4' energy: -40.037 flat angles C4'-P-C4' energy: -48.161 flat angles P-C4'-P energy: -33.328 tors. eta vs tors. theta energy: -59.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -673.199149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.199149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.199149 (E_RNA) where: Base-Base interactions energy: -457.047 where: short stacking energy: -199.868 Base-Backbone interact. energy: 0.067 local terms energy: -216.219077 where: bonds (distance) C4'-P energy: -39.556 bonds (distance) P-C4' energy: -48.748 flat angles C4'-P-C4' energy: -39.261 flat angles P-C4'-P energy: -26.812 tors. eta vs tors. theta energy: -61.842 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: 10 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -656.721897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.721897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.721897 (E_RNA) where: Base-Base interactions energy: -450.841 where: short stacking energy: -192.374 Base-Backbone interact. energy: -0.255 local terms energy: -205.626752 where: bonds (distance) C4'-P energy: -32.972 bonds (distance) P-C4' energy: -43.879 flat angles C4'-P-C4' energy: -40.721 flat angles P-C4'-P energy: -34.151 tors. eta vs tors. theta energy: -53.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -580.440045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.440045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.440045 (E_RNA) where: Base-Base interactions energy: -389.979 where: short stacking energy: -168.392 Base-Backbone interact. energy: -0.374 local terms energy: -190.086551 where: bonds (distance) C4'-P energy: -38.221 bonds (distance) P-C4' energy: -24.926 flat angles C4'-P-C4' energy: -44.651 flat angles P-C4'-P energy: -29.782 tors. eta vs tors. theta energy: -52.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -597.455795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.455795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.455795 (E_RNA) where: Base-Base interactions energy: -397.790 where: short stacking energy: -170.026 Base-Backbone interact. energy: -0.227 local terms energy: -199.438712 where: bonds (distance) C4'-P energy: -38.454 bonds (distance) P-C4' energy: -25.668 flat angles C4'-P-C4' energy: -43.902 flat angles P-C4'-P energy: -39.692 tors. eta vs tors. theta energy: -51.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -590.891397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.891397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.891397 (E_RNA) where: Base-Base interactions energy: -398.451 where: short stacking energy: -169.218 Base-Backbone interact. energy: -0.563 local terms energy: -191.877563 where: bonds (distance) C4'-P energy: -35.124 bonds (distance) P-C4' energy: -44.488 flat angles C4'-P-C4' energy: -39.932 flat angles P-C4'-P energy: -28.561 tors. eta vs tors. theta energy: -43.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -226.299730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.299730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.299730 (E_RNA) where: Base-Base interactions energy: -80.390 where: short stacking energy: -59.324 Base-Backbone interact. energy: -0.836 local terms energy: -145.073333 where: bonds (distance) C4'-P energy: -36.428 bonds (distance) P-C4' energy: -35.764 flat angles C4'-P-C4' energy: -34.813 flat angles P-C4'-P energy: -31.819 tors. eta vs tors. theta energy: -6.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -190.720623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.720623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.720623 (E_RNA) where: Base-Base interactions energy: -58.262 where: short stacking energy: -53.865 Base-Backbone interact. energy: -0.267 local terms energy: -132.191471 where: bonds (distance) C4'-P energy: -41.508 bonds (distance) P-C4' energy: -39.188 flat angles C4'-P-C4' energy: -31.095 flat angles P-C4'-P energy: -20.581 tors. eta vs tors. theta energy: 0.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -175.264134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.264134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.264134 (E_RNA) where: Base-Base interactions energy: -67.874 where: short stacking energy: -61.924 Base-Backbone interact. energy: -0.478 local terms energy: -106.912641 where: bonds (distance) C4'-P energy: -32.632 bonds (distance) P-C4' energy: -39.526 flat angles C4'-P-C4' energy: -19.412 flat angles P-C4'-P energy: -19.576 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: 1, replica: 5 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -741.974514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.974514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.974514 (E_RNA) where: Base-Base interactions energy: -503.174 where: short stacking energy: -223.504 Base-Backbone interact. energy: -1.372 local terms energy: -237.428417 where: bonds (distance) C4'-P energy: -36.022 bonds (distance) P-C4' energy: -49.999 flat angles C4'-P-C4' energy: -47.985 flat angles P-C4'-P energy: -34.941 tors. eta vs tors. theta energy: -68.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -699.792585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.792585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.792585 (E_RNA) where: Base-Base interactions energy: -487.430 where: short stacking energy: -190.693 Base-Backbone interact. energy: -0.308 local terms energy: -212.054917 where: bonds (distance) C4'-P energy: -36.827 bonds (distance) P-C4' energy: -41.939 flat angles C4'-P-C4' energy: -39.638 flat angles P-C4'-P energy: -31.770 tors. eta vs tors. theta energy: -61.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -665.867614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.867614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.867614 (E_RNA) where: Base-Base interactions energy: -455.127 where: short stacking energy: -198.540 Base-Backbone interact. energy: -0.034 local terms energy: -210.707049 where: bonds (distance) C4'-P energy: -34.749 bonds (distance) P-C4' energy: -38.318 flat angles C4'-P-C4' energy: -43.328 flat angles P-C4'-P energy: -31.599 tors. eta vs tors. theta energy: -62.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -645.903918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.903918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.903918 (E_RNA) where: Base-Base interactions energy: -424.594 where: short stacking energy: -184.544 Base-Backbone interact. energy: 1.029 local terms energy: -222.338851 where: bonds (distance) C4'-P energy: -31.926 bonds (distance) P-C4' energy: -51.478 flat angles C4'-P-C4' energy: -45.580 flat angles P-C4'-P energy: -35.226 tors. eta vs tors. theta energy: -58.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -621.579379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.579379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.579379 (E_RNA) where: Base-Base interactions energy: -431.050 where: short stacking energy: -174.075 Base-Backbone interact. energy: -0.513 local terms energy: -190.016739 where: bonds (distance) C4'-P energy: -34.029 bonds (distance) P-C4' energy: -38.950 flat angles C4'-P-C4' energy: -38.081 flat angles P-C4'-P energy: -28.976 tors. eta vs tors. theta energy: -49.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -551.768096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.768096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.768096 (E_RNA) where: Base-Base interactions energy: -356.886 where: short stacking energy: -165.040 Base-Backbone interact. energy: -0.673 local terms energy: -194.208798 where: bonds (distance) C4'-P energy: -41.707 bonds (distance) P-C4' energy: -38.139 flat angles C4'-P-C4' energy: -41.631 flat angles P-C4'-P energy: -25.329 tors. eta vs tors. theta energy: -47.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -579.128155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.128155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.128155 (E_RNA) where: Base-Base interactions energy: -390.775 where: short stacking energy: -156.867 Base-Backbone interact. energy: -0.260 local terms energy: -188.092223 where: bonds (distance) C4'-P energy: -31.279 bonds (distance) P-C4' energy: -35.611 flat angles C4'-P-C4' energy: -46.587 flat angles P-C4'-P energy: -30.096 tors. eta vs tors. theta energy: -44.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -210.425366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.425366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.425366 (E_RNA) where: Base-Base interactions energy: -71.713 where: short stacking energy: -59.658 Base-Backbone interact. energy: 0.632 local terms energy: -139.344127 where: bonds (distance) C4'-P energy: -37.257 bonds (distance) P-C4' energy: -39.579 flat angles C4'-P-C4' energy: -40.179 flat angles P-C4'-P energy: -19.305 tors. eta vs tors. theta energy: -3.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -197.621294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.621294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.621294 (E_RNA) where: Base-Base interactions energy: -67.952 where: short stacking energy: -53.115 Base-Backbone interact. energy: -0.609 local terms energy: -129.060090 where: bonds (distance) C4'-P energy: -35.183 bonds (distance) P-C4' energy: -34.760 flat angles C4'-P-C4' energy: -29.153 flat angles P-C4'-P energy: -20.800 tors. eta vs tors. theta energy: -9.165 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: 2 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -175.433104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.433104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.433104 (E_RNA) where: Base-Base interactions energy: -54.755 where: short stacking energy: -48.045 Base-Backbone interact. energy: -0.705 local terms energy: -119.973403 where: bonds (distance) C4'-P energy: -37.965 bonds (distance) P-C4' energy: -36.266 flat angles C4'-P-C4' energy: -32.747 flat angles P-C4'-P energy: -17.293 tors. eta vs tors. theta energy: 4.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -722.973088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.973088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.973088 (E_RNA) where: Base-Base interactions energy: -489.775 where: short stacking energy: -212.628 Base-Backbone interact. energy: 2.052 local terms energy: -235.249306 where: bonds (distance) C4'-P energy: -43.121 bonds (distance) P-C4' energy: -39.682 flat angles C4'-P-C4' energy: -46.230 flat angles P-C4'-P energy: -40.877 tors. eta vs tors. theta energy: -65.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -703.207833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.207833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.207833 (E_RNA) where: Base-Base interactions energy: -482.253 where: short stacking energy: -211.997 Base-Backbone interact. energy: 1.189 local terms energy: -222.143992 where: bonds (distance) C4'-P energy: -44.750 bonds (distance) P-C4' energy: -40.120 flat angles C4'-P-C4' energy: -42.195 flat angles P-C4'-P energy: -32.862 tors. eta vs tors. theta energy: -62.217 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: 3, replica: 3 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -674.836766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.836766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.836766 (E_RNA) where: Base-Base interactions energy: -471.996 where: short stacking energy: -211.047 Base-Backbone interact. energy: -1.399 local terms energy: -201.441519 where: bonds (distance) C4'-P energy: -32.194 bonds (distance) P-C4' energy: -32.590 flat angles C4'-P-C4' energy: -44.215 flat angles P-C4'-P energy: -34.959 tors. eta vs tors. theta energy: -57.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -636.744634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.744634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.744634 (E_RNA) where: Base-Base interactions energy: -426.969 where: short stacking energy: -188.657 Base-Backbone interact. energy: -0.084 local terms energy: -209.690988 where: bonds (distance) C4'-P energy: -32.603 bonds (distance) P-C4' energy: -36.998 flat angles C4'-P-C4' energy: -49.349 flat angles P-C4'-P energy: -34.402 tors. eta vs tors. theta energy: -56.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -633.071732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.071732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.071732 (E_RNA) where: Base-Base interactions energy: -423.792 where: short stacking energy: -185.557 Base-Backbone interact. energy: -0.152 local terms energy: -209.127034 where: bonds (distance) C4'-P energy: -41.584 bonds (distance) P-C4' energy: -34.950 flat angles C4'-P-C4' energy: -42.837 flat angles P-C4'-P energy: -31.163 tors. eta vs tors. theta energy: -58.593 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: 1 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -594.873400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.873400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.873400 (E_RNA) where: Base-Base interactions energy: -399.410 where: short stacking energy: -162.354 Base-Backbone interact. energy: -0.292 local terms energy: -195.171029 where: bonds (distance) C4'-P energy: -42.278 bonds (distance) P-C4' energy: -48.133 flat angles C4'-P-C4' energy: -38.375 flat angles P-C4'-P energy: -23.301 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: 7, replica: 6 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -543.065983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.065983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.065983 (E_RNA) where: Base-Base interactions energy: -345.454 where: short stacking energy: -150.476 Base-Backbone interact. energy: -0.461 local terms energy: -197.150513 where: bonds (distance) C4'-P energy: -38.426 bonds (distance) P-C4' energy: -43.310 flat angles C4'-P-C4' energy: -37.249 flat angles P-C4'-P energy: -31.208 tors. eta vs tors. theta energy: -46.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -224.654073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.654073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.654073 (E_RNA) where: Base-Base interactions energy: -94.126 where: short stacking energy: -63.523 Base-Backbone interact. energy: -1.079 local terms energy: -129.448548 where: bonds (distance) C4'-P energy: -37.997 bonds (distance) P-C4' energy: -34.054 flat angles C4'-P-C4' energy: -29.332 flat angles P-C4'-P energy: -21.202 tors. eta vs tors. theta energy: -6.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -188.917100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.917100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.917100 (E_RNA) where: Base-Base interactions energy: -63.056 where: short stacking energy: -51.290 Base-Backbone interact. energy: 0.551 local terms energy: -126.412208 where: bonds (distance) C4'-P energy: -36.854 bonds (distance) P-C4' energy: -35.103 flat angles C4'-P-C4' energy: -29.022 flat angles P-C4'-P energy: -26.666 tors. eta vs tors. theta energy: 1.233 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: 2 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -188.872259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.872259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.872259 (E_RNA) where: Base-Base interactions energy: -55.305 where: short stacking energy: -41.140 Base-Backbone interact. energy: -1.048 local terms energy: -132.518717 where: bonds (distance) C4'-P energy: -33.726 bonds (distance) P-C4' energy: -36.591 flat angles C4'-P-C4' energy: -31.628 flat angles P-C4'-P energy: -30.107 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: 1, replica: 9 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -699.859058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.859058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.859058 (E_RNA) where: Base-Base interactions energy: -481.037 where: short stacking energy: -199.587 Base-Backbone interact. energy: -0.491 local terms energy: -218.331156 where: bonds (distance) C4'-P energy: -43.121 bonds (distance) P-C4' energy: -40.237 flat angles C4'-P-C4' energy: -45.417 flat angles P-C4'-P energy: -30.350 tors. eta vs tors. theta energy: -59.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -702.531023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.531023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.531023 (E_RNA) where: Base-Base interactions energy: -481.497 where: short stacking energy: -201.560 Base-Backbone interact. energy: -0.684 local terms energy: -220.350466 where: bonds (distance) C4'-P energy: -44.038 bonds (distance) P-C4' energy: -36.028 flat angles C4'-P-C4' energy: -46.644 flat angles P-C4'-P energy: -28.049 tors. eta vs tors. theta energy: -65.592 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: 10 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -668.638022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.638022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.638022 (E_RNA) where: Base-Base interactions energy: -450.412 where: short stacking energy: -190.361 Base-Backbone interact. energy: 1.003 local terms energy: -219.228695 where: bonds (distance) C4'-P energy: -36.972 bonds (distance) P-C4' energy: -41.658 flat angles C4'-P-C4' energy: -46.236 flat angles P-C4'-P energy: -34.678 tors. eta vs tors. theta energy: -59.684 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: 3 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -655.289705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.289705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.289705 (E_RNA) where: Base-Base interactions energy: -439.708 where: short stacking energy: -188.100 Base-Backbone interact. energy: -0.497 local terms energy: -215.084729 where: bonds (distance) C4'-P energy: -44.865 bonds (distance) P-C4' energy: -42.060 flat angles C4'-P-C4' energy: -40.272 flat angles P-C4'-P energy: -25.827 tors. eta vs tors. theta energy: -62.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -611.939354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.939354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.939354 (E_RNA) where: Base-Base interactions energy: -420.477 where: short stacking energy: -175.831 Base-Backbone interact. energy: -0.668 local terms energy: -190.795002 where: bonds (distance) C4'-P energy: -29.173 bonds (distance) P-C4' energy: -33.384 flat angles C4'-P-C4' energy: -48.773 flat angles P-C4'-P energy: -26.631 tors. eta vs tors. theta energy: -52.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -600.479532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.479532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.479532 (E_RNA) where: Base-Base interactions energy: -404.349 where: short stacking energy: -167.331 Base-Backbone interact. energy: -0.319 local terms energy: -195.811479 where: bonds (distance) C4'-P energy: -43.762 bonds (distance) P-C4' energy: -32.437 flat angles C4'-P-C4' energy: -42.660 flat angles P-C4'-P energy: -22.224 tors. eta vs tors. theta energy: -54.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -538.974894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.974894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.974894 (E_RNA) where: Base-Base interactions energy: -348.021 where: short stacking energy: -149.011 Base-Backbone interact. energy: -0.312 local terms energy: -190.640978 where: bonds (distance) C4'-P energy: -32.396 bonds (distance) P-C4' energy: -47.286 flat angles C4'-P-C4' energy: -41.340 flat angles P-C4'-P energy: -27.674 tors. eta vs tors. theta energy: -41.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -205.085708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.085708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.085708 (E_RNA) where: Base-Base interactions energy: -72.479 where: short stacking energy: -62.139 Base-Backbone interact. energy: -0.869 local terms energy: -131.737897 where: bonds (distance) C4'-P energy: -39.050 bonds (distance) P-C4' energy: -38.662 flat angles C4'-P-C4' energy: -31.777 flat angles P-C4'-P energy: -19.130 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: 9, replica: 2 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -187.355902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.355902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.355902 (E_RNA) where: Base-Base interactions energy: -65.145 where: short stacking energy: -54.381 Base-Backbone interact. energy: -0.157 local terms energy: -122.052945 where: bonds (distance) C4'-P energy: -38.484 bonds (distance) P-C4' energy: -31.926 flat angles C4'-P-C4' energy: -36.618 flat angles P-C4'-P energy: -18.872 tors. eta vs tors. theta energy: 3.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -241.985901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.985901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.985901 (E_RNA) where: Base-Base interactions energy: -122.398 where: short stacking energy: -62.198 Base-Backbone interact. energy: -1.710 local terms energy: -117.878449 where: bonds (distance) C4'-P energy: -30.422 bonds (distance) P-C4' energy: -40.351 flat angles C4'-P-C4' energy: -30.117 flat angles P-C4'-P energy: -14.117 tors. eta vs tors. theta energy: -2.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -719.499812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.499812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.499812 (E_RNA) where: Base-Base interactions energy: -494.631 where: short stacking energy: -214.530 Base-Backbone interact. energy: 0.366 local terms energy: -225.234731 where: bonds (distance) C4'-P energy: -40.613 bonds (distance) P-C4' energy: -44.173 flat angles C4'-P-C4' energy: -49.972 flat angles P-C4'-P energy: -27.284 tors. eta vs tors. theta energy: -63.192 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: 5 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -718.106746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.106746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.106746 (E_RNA) where: Base-Base interactions energy: -486.089 where: short stacking energy: -217.491 Base-Backbone interact. energy: -0.691 local terms energy: -231.327659 where: bonds (distance) C4'-P energy: -42.432 bonds (distance) P-C4' energy: -43.700 flat angles C4'-P-C4' energy: -44.552 flat angles P-C4'-P energy: -32.239 tors. eta vs tors. theta energy: -68.405 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: 10 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -654.962564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.962564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.962564 (E_RNA) where: Base-Base interactions energy: -445.027 where: short stacking energy: -187.445 Base-Backbone interact. energy: -0.264 local terms energy: -209.671668 where: bonds (distance) C4'-P energy: -37.774 bonds (distance) P-C4' energy: -43.270 flat angles C4'-P-C4' energy: -45.013 flat angles P-C4'-P energy: -29.837 tors. eta vs tors. theta energy: -53.777 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: 4, replica: 3 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -679.353426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.353426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.353426 (E_RNA) where: Base-Base interactions energy: -461.676 where: short stacking energy: -200.871 Base-Backbone interact. energy: 1.509 local terms energy: -219.185904 where: bonds (distance) C4'-P energy: -44.664 bonds (distance) P-C4' energy: -32.513 flat angles C4'-P-C4' energy: -41.674 flat angles P-C4'-P energy: -34.628 tors. eta vs tors. theta energy: -65.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -611.229333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.229333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.229333 (E_RNA) where: Base-Base interactions energy: -411.422 where: short stacking energy: -177.521 Base-Backbone interact. energy: -0.716 local terms energy: -199.091030 where: bonds (distance) C4'-P energy: -43.252 bonds (distance) P-C4' energy: -37.795 flat angles C4'-P-C4' energy: -41.352 flat angles P-C4'-P energy: -26.598 tors. eta vs tors. theta energy: -50.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -559.622727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.622727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.622727 (E_RNA) where: Base-Base interactions energy: -359.009 where: short stacking energy: -159.398 Base-Backbone interact. energy: -0.592 local terms energy: -200.021788 where: bonds (distance) C4'-P energy: -40.204 bonds (distance) P-C4' energy: -43.096 flat angles C4'-P-C4' energy: -40.584 flat angles P-C4'-P energy: -24.533 tors. eta vs tors. theta energy: -51.605 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: 1 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -599.044240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.044240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.044240 (E_RNA) where: Base-Base interactions energy: -410.450 where: short stacking energy: -179.350 Base-Backbone interact. energy: -0.230 local terms energy: -188.364152 where: bonds (distance) C4'-P energy: -34.664 bonds (distance) P-C4' energy: -35.176 flat angles C4'-P-C4' energy: -36.848 flat angles P-C4'-P energy: -29.748 tors. eta vs tors. theta energy: -51.928 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: 7 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -207.396508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.396508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.396508 (E_RNA) where: Base-Base interactions energy: -76.493 where: short stacking energy: -54.931 Base-Backbone interact. energy: -0.712 local terms energy: -130.191844 where: bonds (distance) C4'-P energy: -34.598 bonds (distance) P-C4' energy: -43.756 flat angles C4'-P-C4' energy: -28.140 flat angles P-C4'-P energy: -19.656 tors. eta vs tors. theta energy: -4.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -184.882547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.882547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.882547 (E_RNA) where: Base-Base interactions energy: -60.177 where: short stacking energy: -56.548 Base-Backbone interact. energy: -0.392 local terms energy: -124.313414 where: bonds (distance) C4'-P energy: -39.222 bonds (distance) P-C4' energy: -39.275 flat angles C4'-P-C4' energy: -29.486 flat angles P-C4'-P energy: -18.107 tors. eta vs tors. theta energy: 1.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -182.123346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.123346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.123346 (E_RNA) where: Base-Base interactions energy: -57.270 where: short stacking energy: -42.905 Base-Backbone interact. energy: -0.670 local terms energy: -124.183500 where: bonds (distance) C4'-P energy: -36.709 bonds (distance) P-C4' energy: -36.762 flat angles C4'-P-C4' energy: -26.392 flat angles P-C4'-P energy: -26.984 tors. eta vs tors. theta energy: 2.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -738.778371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.778371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.778371 (E_RNA) where: Base-Base interactions energy: -514.415 where: short stacking energy: -203.912 Base-Backbone interact. energy: -0.853 local terms energy: -223.510680 where: bonds (distance) C4'-P energy: -33.156 bonds (distance) P-C4' energy: -46.217 flat angles C4'-P-C4' energy: -47.798 flat angles P-C4'-P energy: -31.828 tors. eta vs tors. theta energy: -64.512 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: 2, replica: 9 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -695.955732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.955732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.955732 (E_RNA) where: Base-Base interactions energy: -473.890 where: short stacking energy: -202.167 Base-Backbone interact. energy: -0.171 local terms energy: -221.895109 where: bonds (distance) C4'-P energy: -43.047 bonds (distance) P-C4' energy: -32.861 flat angles C4'-P-C4' energy: -47.894 flat angles P-C4'-P energy: -34.320 tors. eta vs tors. theta energy: -63.774 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: 3, replica: 3 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -675.219560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.219560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.219560 (E_RNA) where: Base-Base interactions energy: -451.609 where: short stacking energy: -188.733 Base-Backbone interact. energy: -0.010 local terms energy: -223.599932 where: bonds (distance) C4'-P energy: -44.516 bonds (distance) P-C4' energy: -40.894 flat angles C4'-P-C4' energy: -47.974 flat angles P-C4'-P energy: -28.525 tors. eta vs tors. theta energy: -61.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -641.799820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.799820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.799820 (E_RNA) where: Base-Base interactions energy: -436.564 where: short stacking energy: -182.140 Base-Backbone interact. energy: -1.184 local terms energy: -204.051903 where: bonds (distance) C4'-P energy: -33.490 bonds (distance) P-C4' energy: -39.505 flat angles C4'-P-C4' energy: -49.320 flat angles P-C4'-P energy: -29.820 tors. eta vs tors. theta energy: -51.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -563.037155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.037155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.037155 (E_RNA) where: Base-Base interactions energy: -363.928 where: short stacking energy: -159.359 Base-Backbone interact. energy: -0.374 local terms energy: -198.734627 where: bonds (distance) C4'-P energy: -34.643 bonds (distance) P-C4' energy: -43.605 flat angles C4'-P-C4' energy: -38.665 flat angles P-C4'-P energy: -33.792 tors. eta vs tors. theta energy: -48.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -584.925190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.925190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.925190 (E_RNA) where: Base-Base interactions energy: -385.077 where: short stacking energy: -163.379 Base-Backbone interact. energy: -0.750 local terms energy: -199.097431 where: bonds (distance) C4'-P energy: -40.482 bonds (distance) P-C4' energy: -35.081 flat angles C4'-P-C4' energy: -38.890 flat angles P-C4'-P energy: -33.958 tors. eta vs tors. theta energy: -50.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -574.082407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.082407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.082407 (E_RNA) where: Base-Base interactions energy: -381.178 where: short stacking energy: -159.408 Base-Backbone interact. energy: -0.515 local terms energy: -192.389464 where: bonds (distance) C4'-P energy: -31.810 bonds (distance) P-C4' energy: -46.209 flat angles C4'-P-C4' energy: -36.791 flat angles P-C4'-P energy: -25.856 tors. eta vs tors. theta energy: -51.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -222.219757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.219757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.219757 (E_RNA) where: Base-Base interactions energy: -103.099 where: short stacking energy: -63.208 Base-Backbone interact. energy: 2.533 local terms energy: -121.654432 where: bonds (distance) C4'-P energy: -27.760 bonds (distance) P-C4' energy: -35.660 flat angles C4'-P-C4' energy: -29.871 flat angles P-C4'-P energy: -25.115 tors. eta vs tors. theta energy: -3.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -189.131666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.131666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.131666 (E_RNA) where: Base-Base interactions energy: -68.449 where: short stacking energy: -55.191 Base-Backbone interact. energy: -0.731 local terms energy: -119.952595 where: bonds (distance) C4'-P energy: -31.246 bonds (distance) P-C4' energy: -39.315 flat angles C4'-P-C4' energy: -29.445 flat angles P-C4'-P energy: -21.361 tors. eta vs tors. theta energy: 1.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -199.583212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.583212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.583212 (E_RNA) where: Base-Base interactions energy: -89.476 where: short stacking energy: -59.515 Base-Backbone interact. energy: -0.884 local terms energy: -109.222392 where: bonds (distance) C4'-P energy: -28.810 bonds (distance) P-C4' energy: -34.499 flat angles C4'-P-C4' energy: -28.608 flat angles P-C4'-P energy: -20.137 tors. eta vs tors. theta energy: 2.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -728.388555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.388555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.388555 (E_RNA) where: Base-Base interactions energy: -494.296 where: short stacking energy: -219.817 Base-Backbone interact. energy: -0.912 local terms energy: -233.180466 where: bonds (distance) C4'-P energy: -33.849 bonds (distance) P-C4' energy: -48.359 flat angles C4'-P-C4' energy: -48.041 flat angles P-C4'-P energy: -34.951 tors. eta vs tors. theta energy: -67.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -709.749848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.749848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.749848 (E_RNA) where: Base-Base interactions energy: -490.617 where: short stacking energy: -208.246 Base-Backbone interact. energy: 0.146 local terms energy: -219.279352 where: bonds (distance) C4'-P energy: -38.314 bonds (distance) P-C4' energy: -34.028 flat angles C4'-P-C4' energy: -45.025 flat angles P-C4'-P energy: -37.660 tors. eta vs tors. theta energy: -64.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -683.404108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.404108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.404108 (E_RNA) where: Base-Base interactions energy: -464.938 where: short stacking energy: -206.096 Base-Backbone interact. energy: -0.267 local terms energy: -218.198804 where: bonds (distance) C4'-P energy: -47.110 bonds (distance) P-C4' energy: -37.440 flat angles C4'-P-C4' energy: -43.700 flat angles P-C4'-P energy: -24.488 tors. eta vs tors. theta energy: -65.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -628.929539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.929539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.929539 (E_RNA) where: Base-Base interactions energy: -434.302 where: short stacking energy: -178.857 Base-Backbone interact. energy: -0.355 local terms energy: -194.272453 where: bonds (distance) C4'-P energy: -35.424 bonds (distance) P-C4' energy: -40.594 flat angles C4'-P-C4' energy: -46.124 flat angles P-C4'-P energy: -25.474 tors. eta vs tors. theta energy: -46.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -563.158836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.158836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.158836 (E_RNA) where: Base-Base interactions energy: -372.014 where: short stacking energy: -159.016 Base-Backbone interact. energy: -0.716 local terms energy: -190.428479 where: bonds (distance) C4'-P energy: -34.432 bonds (distance) P-C4' energy: -36.738 flat angles C4'-P-C4' energy: -39.952 flat angles P-C4'-P energy: -28.479 tors. eta vs tors. theta energy: -50.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -564.508780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.508780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.508780 (E_RNA) where: Base-Base interactions energy: -384.401 where: short stacking energy: -153.681 Base-Backbone interact. energy: -0.388 local terms energy: -179.719702 where: bonds (distance) C4'-P energy: -34.015 bonds (distance) P-C4' energy: -33.260 flat angles C4'-P-C4' energy: -38.278 flat angles P-C4'-P energy: -27.399 tors. eta vs tors. theta energy: -46.768 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: 4 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -582.690920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.690920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.690920 (E_RNA) where: Base-Base interactions energy: -415.080 where: short stacking energy: -172.613 Base-Backbone interact. energy: -0.464 local terms energy: -167.146213 where: bonds (distance) C4'-P energy: -32.405 bonds (distance) P-C4' energy: -35.966 flat angles C4'-P-C4' energy: -31.276 flat angles P-C4'-P energy: -24.446 tors. eta vs tors. theta energy: -43.052 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: 8 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -211.059961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.059961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.059961 (E_RNA) where: Base-Base interactions energy: -73.928 where: short stacking energy: -61.002 Base-Backbone interact. energy: 3.679 local terms energy: -140.810493 where: bonds (distance) C4'-P energy: -41.868 bonds (distance) P-C4' energy: -35.247 flat angles C4'-P-C4' energy: -35.118 flat angles P-C4'-P energy: -19.537 tors. eta vs tors. theta energy: -9.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -215.738862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.738862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.738862 (E_RNA) where: Base-Base interactions energy: -89.939 where: short stacking energy: -61.412 Base-Backbone interact. energy: 0.716 local terms energy: -126.515838 where: bonds (distance) C4'-P energy: -29.227 bonds (distance) P-C4' energy: -42.922 flat angles C4'-P-C4' energy: -29.146 flat angles P-C4'-P energy: -16.692 tors. eta vs tors. theta energy: -8.527 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: 10, replica: 2 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -199.192805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.192805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.192805 (E_RNA) where: Base-Base interactions energy: -75.792 where: short stacking energy: -57.344 Base-Backbone interact. energy: 1.104 local terms energy: -124.505460 where: bonds (distance) C4'-P energy: -35.127 bonds (distance) P-C4' energy: -33.003 flat angles C4'-P-C4' energy: -27.926 flat angles P-C4'-P energy: -30.099 tors. eta vs tors. theta energy: 1.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -724.135703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.135703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.135703 (E_RNA) where: Base-Base interactions energy: -500.463 where: short stacking energy: -211.136 Base-Backbone interact. energy: -0.646 local terms energy: -223.026194 where: bonds (distance) C4'-P energy: -38.484 bonds (distance) P-C4' energy: -43.275 flat angles C4'-P-C4' energy: -47.262 flat angles P-C4'-P energy: -30.084 tors. eta vs tors. theta energy: -63.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -704.648634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.648634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.648634 (E_RNA) where: Base-Base interactions energy: -477.205 where: short stacking energy: -201.679 Base-Backbone interact. energy: -1.482 local terms energy: -225.962009 where: bonds (distance) C4'-P energy: -38.342 bonds (distance) P-C4' energy: -35.884 flat angles C4'-P-C4' energy: -49.239 flat angles P-C4'-P energy: -37.433 tors. eta vs tors. theta energy: -65.064 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: 3 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -679.536669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.536669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.536669 (E_RNA) where: Base-Base interactions energy: -470.824 where: short stacking energy: -196.187 Base-Backbone interact. energy: -0.287 local terms energy: -208.425224 where: bonds (distance) C4'-P energy: -34.276 bonds (distance) P-C4' energy: -36.093 flat angles C4'-P-C4' energy: -45.810 flat angles P-C4'-P energy: -30.376 tors. eta vs tors. theta energy: -61.870 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: 10 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -627.330196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.330196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.330196 (E_RNA) where: Base-Base interactions energy: -415.193 where: short stacking energy: -181.382 Base-Backbone interact. energy: 0.062 local terms energy: -212.199268 where: bonds (distance) C4'-P energy: -42.093 bonds (distance) P-C4' energy: -42.761 flat angles C4'-P-C4' energy: -41.039 flat angles P-C4'-P energy: -31.061 tors. eta vs tors. theta energy: -55.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -627.074635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.074635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.074635 (E_RNA) where: Base-Base interactions energy: -425.423 where: short stacking energy: -181.321 Base-Backbone interact. energy: -0.906 local terms energy: -200.744998 where: bonds (distance) C4'-P energy: -33.390 bonds (distance) P-C4' energy: -39.902 flat angles C4'-P-C4' energy: -40.435 flat angles P-C4'-P energy: -33.274 tors. eta vs tors. theta energy: -53.744 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: 6 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -562.143143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.143143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.143143 (E_RNA) where: Base-Base interactions energy: -358.957 where: short stacking energy: -161.655 Base-Backbone interact. energy: -0.106 local terms energy: -203.080753 where: bonds (distance) C4'-P energy: -37.759 bonds (distance) P-C4' energy: -42.349 flat angles C4'-P-C4' energy: -47.855 flat angles P-C4'-P energy: -28.144 tors. eta vs tors. theta energy: -46.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -592.340332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.340332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.340332 (E_RNA) where: Base-Base interactions energy: -420.405 where: short stacking energy: -175.965 Base-Backbone interact. energy: -0.327 local terms energy: -171.608206 where: bonds (distance) C4'-P energy: -24.053 bonds (distance) P-C4' energy: -35.584 flat angles C4'-P-C4' energy: -37.376 flat angles P-C4'-P energy: -28.216 tors. eta vs tors. theta energy: -46.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -226.162744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.162744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.162744 (E_RNA) where: Base-Base interactions energy: -90.569 where: short stacking energy: -67.294 Base-Backbone interact. energy: -0.114 local terms energy: -135.479611 where: bonds (distance) C4'-P energy: -38.216 bonds (distance) P-C4' energy: -39.426 flat angles C4'-P-C4' energy: -26.129 flat angles P-C4'-P energy: -23.849 tors. eta vs tors. theta energy: -7.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -205.704868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.704868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.704868 (E_RNA) where: Base-Base interactions energy: -66.974 where: short stacking energy: -56.829 Base-Backbone interact. energy: 0.154 local terms energy: -138.884453 where: bonds (distance) C4'-P energy: -34.166 bonds (distance) P-C4' energy: -37.409 flat angles C4'-P-C4' energy: -28.146 flat angles P-C4'-P energy: -31.045 tors. eta vs tors. theta energy: -8.118 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: 2 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -171.359069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.359069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.359069 (E_RNA) where: Base-Base interactions energy: -67.720 where: short stacking energy: -46.422 Base-Backbone interact. energy: -0.381 local terms energy: -103.257730 where: bonds (distance) C4'-P energy: -32.643 bonds (distance) P-C4' energy: -29.678 flat angles C4'-P-C4' energy: -27.461 flat angles P-C4'-P energy: -16.907 tors. eta vs tors. theta energy: 3.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -730.680593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.680593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.680593 (E_RNA) where: Base-Base interactions energy: -497.776 where: short stacking energy: -216.485 Base-Backbone interact. energy: -0.616 local terms energy: -232.288717 where: bonds (distance) C4'-P energy: -38.228 bonds (distance) P-C4' energy: -44.448 flat angles C4'-P-C4' energy: -46.818 flat angles P-C4'-P energy: -33.605 tors. eta vs tors. theta energy: -69.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -699.383015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.383015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.383015 (E_RNA) where: Base-Base interactions energy: -475.633 where: short stacking energy: -204.464 Base-Backbone interact. energy: -0.378 local terms energy: -223.372028 where: bonds (distance) C4'-P energy: -42.573 bonds (distance) P-C4' energy: -37.466 flat angles C4'-P-C4' energy: -46.656 flat angles P-C4'-P energy: -30.914 tors. eta vs tors. theta energy: -65.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -682.195576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.195576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.195576 (E_RNA) where: Base-Base interactions energy: -463.989 where: short stacking energy: -200.637 Base-Backbone interact. energy: -0.223 local terms energy: -217.983818 where: bonds (distance) C4'-P energy: -36.153 bonds (distance) P-C4' energy: -38.391 flat angles C4'-P-C4' energy: -46.054 flat angles P-C4'-P energy: -28.881 tors. eta vs tors. theta energy: -68.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -638.091593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.091593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.091593 (E_RNA) where: Base-Base interactions energy: -456.087 where: short stacking energy: -189.772 Base-Backbone interact. energy: -0.913 local terms energy: -181.091935 where: bonds (distance) C4'-P energy: -28.735 bonds (distance) P-C4' energy: -33.842 flat angles C4'-P-C4' energy: -46.201 flat angles P-C4'-P energy: -23.757 tors. eta vs tors. theta energy: -48.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -616.392021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.392021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.392021 (E_RNA) where: Base-Base interactions energy: -407.597 where: short stacking energy: -172.043 Base-Backbone interact. energy: -0.198 local terms energy: -208.597098 where: bonds (distance) C4'-P energy: -39.202 bonds (distance) P-C4' energy: -43.900 flat angles C4'-P-C4' energy: -43.380 flat angles P-C4'-P energy: -31.246 tors. eta vs tors. theta energy: -50.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -535.611303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.611303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.611303 (E_RNA) where: Base-Base interactions energy: -351.904 where: short stacking energy: -158.190 Base-Backbone interact. energy: -0.207 local terms energy: -183.500137 where: bonds (distance) C4'-P energy: -28.319 bonds (distance) P-C4' energy: -39.842 flat angles C4'-P-C4' energy: -41.880 flat angles P-C4'-P energy: -27.619 tors. eta vs tors. theta energy: -45.839 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: 4 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -579.192081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.192081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.192081 (E_RNA) where: Base-Base interactions energy: -400.647 where: short stacking energy: -164.520 Base-Backbone interact. energy: -1.528 local terms energy: -177.016662 where: bonds (distance) C4'-P energy: -26.341 bonds (distance) P-C4' energy: -29.767 flat angles C4'-P-C4' energy: -39.643 flat angles P-C4'-P energy: -30.390 tors. eta vs tors. theta energy: -50.877 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: 7 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -220.218621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.218621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.218621 (E_RNA) where: Base-Base interactions energy: -85.316 where: short stacking energy: -67.484 Base-Backbone interact. energy: -0.331 local terms energy: -134.572539 where: bonds (distance) C4'-P energy: -39.452 bonds (distance) P-C4' energy: -40.878 flat angles C4'-P-C4' energy: -32.150 flat angles P-C4'-P energy: -18.743 tors. eta vs tors. theta energy: -3.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -194.469906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.469906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.469906 (E_RNA) where: Base-Base interactions energy: -73.678 where: short stacking energy: -51.903 Base-Backbone interact. energy: -2.741 local terms energy: -118.050531 where: bonds (distance) C4'-P energy: -35.139 bonds (distance) P-C4' energy: -46.585 flat angles C4'-P-C4' energy: -29.005 flat angles P-C4'-P energy: -11.512 tors. eta vs tors. theta energy: 4.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -185.005276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.005276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.005276 (E_RNA) where: Base-Base interactions energy: -71.930 where: short stacking energy: -61.784 Base-Backbone interact. energy: 0.463 local terms energy: -113.538178 where: bonds (distance) C4'-P energy: -36.984 bonds (distance) P-C4' energy: -36.010 flat angles C4'-P-C4' energy: -30.311 flat angles P-C4'-P energy: -15.853 tors. eta vs tors. theta energy: 5.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -726.696340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.696340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.696340 (E_RNA) where: Base-Base interactions energy: -493.061 where: short stacking energy: -222.271 Base-Backbone interact. energy: -1.084 local terms energy: -232.551133 where: bonds (distance) C4'-P energy: -40.281 bonds (distance) P-C4' energy: -41.213 flat angles C4'-P-C4' energy: -45.473 flat angles P-C4'-P energy: -36.937 tors. eta vs tors. theta energy: -68.647 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: 452 Temperature: 0.950000 Total energy: -707.546110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.546110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.546110 (E_RNA) where: Base-Base interactions energy: -479.582 where: short stacking energy: -201.866 Base-Backbone interact. energy: 0.665 local terms energy: -228.629282 where: bonds (distance) C4'-P energy: -42.870 bonds (distance) P-C4' energy: -47.136 flat angles C4'-P-C4' energy: -41.199 flat angles P-C4'-P energy: -34.055 tors. eta vs tors. theta energy: -63.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -654.589991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.589991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.589991 (E_RNA) where: Base-Base interactions energy: -445.239 where: short stacking energy: -194.473 Base-Backbone interact. energy: 1.312 local terms energy: -210.662683 where: bonds (distance) C4'-P energy: -38.524 bonds (distance) P-C4' energy: -37.747 flat angles C4'-P-C4' energy: -46.288 flat angles P-C4'-P energy: -26.337 tors. eta vs tors. theta energy: -61.767 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: 1 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -637.347859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.347859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.347859 (E_RNA) where: Base-Base interactions energy: -434.461 where: short stacking energy: -177.118 Base-Backbone interact. energy: -1.740 local terms energy: -201.146806 where: bonds (distance) C4'-P energy: -34.177 bonds (distance) P-C4' energy: -41.466 flat angles C4'-P-C4' energy: -44.388 flat angles P-C4'-P energy: -28.233 tors. eta vs tors. theta energy: -52.883 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: 10 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -627.725335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.725335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.725335 (E_RNA) where: Base-Base interactions energy: -428.035 where: short stacking energy: -186.863 Base-Backbone interact. energy: -0.318 local terms energy: -199.372059 where: bonds (distance) C4'-P energy: -33.083 bonds (distance) P-C4' energy: -34.757 flat angles C4'-P-C4' energy: -44.323 flat angles P-C4'-P energy: -24.851 tors. eta vs tors. theta energy: -62.357 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: 452 Temperature: 1.150000 Total energy: -545.144841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.144841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.144841 (E_RNA) where: Base-Base interactions energy: -365.450 where: short stacking energy: -168.968 Base-Backbone interact. energy: 1.484 local terms energy: -181.178898 where: bonds (distance) C4'-P energy: -40.869 bonds (distance) P-C4' energy: -21.822 flat angles C4'-P-C4' energy: -36.427 flat angles P-C4'-P energy: -29.826 tors. eta vs tors. theta energy: -52.235 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: 7, replica: 4 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -594.687854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.687854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.687854 (E_RNA) where: Base-Base interactions energy: -408.908 where: short stacking energy: -163.365 Base-Backbone interact. energy: -0.402 local terms energy: -185.378357 where: bonds (distance) C4'-P energy: -36.078 bonds (distance) P-C4' energy: -35.473 flat angles C4'-P-C4' energy: -43.938 flat angles P-C4'-P energy: -21.452 tors. eta vs tors. theta energy: -48.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -213.220851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.220851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.220851 (E_RNA) where: Base-Base interactions energy: -82.604 where: short stacking energy: -74.960 Base-Backbone interact. energy: 2.944 local terms energy: -133.561841 where: bonds (distance) C4'-P energy: -29.326 bonds (distance) P-C4' energy: -41.914 flat angles C4'-P-C4' energy: -35.690 flat angles P-C4'-P energy: -23.347 tors. eta vs tors. theta energy: -3.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -219.946551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.946551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.946551 (E_RNA) where: Base-Base interactions energy: -87.259 where: short stacking energy: -54.033 Base-Backbone interact. energy: 1.631 local terms energy: -134.318972 where: bonds (distance) C4'-P energy: -29.877 bonds (distance) P-C4' energy: -41.389 flat angles C4'-P-C4' energy: -33.523 flat angles P-C4'-P energy: -24.843 tors. eta vs tors. theta energy: -4.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -175.514989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.514989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.514989 (E_RNA) where: Base-Base interactions energy: -57.865 where: short stacking energy: -46.809 Base-Backbone interact. energy: -0.881 local terms energy: -116.768640 where: bonds (distance) C4'-P energy: -35.198 bonds (distance) P-C4' energy: -36.578 flat angles C4'-P-C4' energy: -33.697 flat angles P-C4'-P energy: -15.456 tors. eta vs tors. theta energy: 4.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -723.680155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.680155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.680155 (E_RNA) where: Base-Base interactions energy: -500.185 where: short stacking energy: -208.679 Base-Backbone interact. energy: -1.044 local terms energy: -222.451409 where: bonds (distance) C4'-P energy: -43.189 bonds (distance) P-C4' energy: -39.462 flat angles C4'-P-C4' energy: -50.308 flat angles P-C4'-P energy: -29.937 tors. eta vs tors. theta energy: -59.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -714.760808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.760808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.760808 (E_RNA) where: Base-Base interactions energy: -501.653 where: short stacking energy: -209.145 Base-Backbone interact. energy: -0.677 local terms energy: -212.431436 where: bonds (distance) C4'-P energy: -34.729 bonds (distance) P-C4' energy: -32.322 flat angles C4'-P-C4' energy: -46.916 flat angles P-C4'-P energy: -33.455 tors. eta vs tors. theta energy: -65.009 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: 3 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -648.783472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.783472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.783472 (E_RNA) where: Base-Base interactions energy: -439.004 where: short stacking energy: -182.306 Base-Backbone interact. energy: -0.089 local terms energy: -209.690282 where: bonds (distance) C4'-P energy: -44.938 bonds (distance) P-C4' energy: -42.355 flat angles C4'-P-C4' energy: -41.077 flat angles P-C4'-P energy: -24.927 tors. eta vs tors. theta energy: -56.393 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: 10 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -606.312646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.312646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.312646 (E_RNA) where: Base-Base interactions energy: -415.278 where: short stacking energy: -166.542 Base-Backbone interact. energy: -0.321 local terms energy: -190.713022 where: bonds (distance) C4'-P energy: -32.071 bonds (distance) P-C4' energy: -36.078 flat angles C4'-P-C4' energy: -46.862 flat angles P-C4'-P energy: -29.895 tors. eta vs tors. theta energy: -45.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -619.549232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.549232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.549232 (E_RNA) where: Base-Base interactions energy: -411.753 where: short stacking energy: -174.842 Base-Backbone interact. energy: -1.360 local terms energy: -206.436349 where: bonds (distance) C4'-P energy: -39.944 bonds (distance) P-C4' energy: -43.549 flat angles C4'-P-C4' energy: -42.462 flat angles P-C4'-P energy: -28.898 tors. eta vs tors. theta energy: -51.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -615.307238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.307238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.307238 (E_RNA) where: Base-Base interactions energy: -417.719 where: short stacking energy: -182.339 Base-Backbone interact. energy: 0.771 local terms energy: -198.359117 where: bonds (distance) C4'-P energy: -39.948 bonds (distance) P-C4' energy: -35.563 flat angles C4'-P-C4' energy: -40.771 flat angles P-C4'-P energy: -28.144 tors. eta vs tors. theta energy: -53.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -515.643770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.643770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.643770 (E_RNA) where: Base-Base interactions energy: -358.067 where: short stacking energy: -136.187 Base-Backbone interact. energy: -0.538 local terms energy: -157.037906 where: bonds (distance) C4'-P energy: -30.123 bonds (distance) P-C4' energy: -32.031 flat angles C4'-P-C4' energy: -33.644 flat angles P-C4'-P energy: -24.810 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: 8, replica: 8 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -187.638944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.638944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.638944 (E_RNA) where: Base-Base interactions energy: -72.025 where: short stacking energy: -58.415 Base-Backbone interact. energy: -0.730 local terms energy: -114.883686 where: bonds (distance) C4'-P energy: -31.329 bonds (distance) P-C4' energy: -34.048 flat angles C4'-P-C4' energy: -35.029 flat angles P-C4'-P energy: -20.221 tors. eta vs tors. theta energy: 5.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -238.421078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.421078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.421078 (E_RNA) where: Base-Base interactions energy: -107.278 where: short stacking energy: -61.042 Base-Backbone interact. energy: 0.683 local terms energy: -131.826292 where: bonds (distance) C4'-P energy: -29.193 bonds (distance) P-C4' energy: -39.616 flat angles C4'-P-C4' energy: -33.021 flat angles P-C4'-P energy: -27.526 tors. eta vs tors. theta energy: -2.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -171.735287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.735287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.735287 (E_RNA) where: Base-Base interactions energy: -49.169 where: short stacking energy: -45.698 Base-Backbone interact. energy: -0.310 local terms energy: -122.256567 where: bonds (distance) C4'-P energy: -27.951 bonds (distance) P-C4' energy: -36.639 flat angles C4'-P-C4' energy: -30.135 flat angles P-C4'-P energy: -19.969 tors. eta vs tors. theta energy: -7.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -722.592931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.592931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.592931 (E_RNA) where: Base-Base interactions energy: -497.083 where: short stacking energy: -197.715 Base-Backbone interact. energy: -0.434 local terms energy: -225.075430 where: bonds (distance) C4'-P energy: -37.212 bonds (distance) P-C4' energy: -43.332 flat angles C4'-P-C4' energy: -49.374 flat angles P-C4'-P energy: -34.747 tors. eta vs tors. theta energy: -60.410 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: 454 Temperature: 0.950000 Total energy: -720.966640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.966640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.966640 (E_RNA) where: Base-Base interactions energy: -495.698 where: short stacking energy: -200.491 Base-Backbone interact. energy: -1.175 local terms energy: -224.093512 where: bonds (distance) C4'-P energy: -39.857 bonds (distance) P-C4' energy: -41.626 flat angles C4'-P-C4' energy: -47.785 flat angles P-C4'-P energy: -30.813 tors. eta vs tors. theta energy: -64.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -673.922994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.922994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.922994 (E_RNA) where: Base-Base interactions energy: -464.594 where: short stacking energy: -194.584 Base-Backbone interact. energy: 0.144 local terms energy: -209.472798 where: bonds (distance) C4'-P energy: -41.787 bonds (distance) P-C4' energy: -37.498 flat angles C4'-P-C4' energy: -39.622 flat angles P-C4'-P energy: -34.326 tors. eta vs tors. theta energy: -56.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -633.674170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.674170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.674170 (E_RNA) where: Base-Base interactions energy: -432.570 where: short stacking energy: -178.236 Base-Backbone interact. energy: -0.299 local terms energy: -200.805504 where: bonds (distance) C4'-P energy: -33.681 bonds (distance) P-C4' energy: -43.776 flat angles C4'-P-C4' energy: -41.466 flat angles P-C4'-P energy: -33.856 tors. eta vs tors. theta energy: -48.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -622.460796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.460796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.460796 (E_RNA) where: Base-Base interactions energy: -419.528 where: short stacking energy: -179.537 Base-Backbone interact. energy: -0.403 local terms energy: -202.529685 where: bonds (distance) C4'-P energy: -40.935 bonds (distance) P-C4' energy: -38.958 flat angles C4'-P-C4' energy: -37.827 flat angles P-C4'-P energy: -32.539 tors. eta vs tors. theta energy: -52.271 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: 1 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -586.332622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.332622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.332622 (E_RNA) where: Base-Base interactions energy: -397.451 where: short stacking energy: -158.875 Base-Backbone interact. energy: -0.479 local terms energy: -188.402249 where: bonds (distance) C4'-P energy: -43.821 bonds (distance) P-C4' energy: -28.355 flat angles C4'-P-C4' energy: -42.147 flat angles P-C4'-P energy: -27.294 tors. eta vs tors. theta energy: -46.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -522.903837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.903837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.903837 (E_RNA) where: Base-Base interactions energy: -353.346 where: short stacking energy: -145.565 Base-Backbone interact. energy: -0.605 local terms energy: -168.952920 where: bonds (distance) C4'-P energy: -34.463 bonds (distance) P-C4' energy: -32.741 flat angles C4'-P-C4' energy: -34.824 flat angles P-C4'-P energy: -33.187 tors. eta vs tors. theta energy: -33.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -233.598591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.598591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.598591 (E_RNA) where: Base-Base interactions energy: -97.272 where: short stacking energy: -88.429 Base-Backbone interact. energy: -0.689 local terms energy: -135.637721 where: bonds (distance) C4'-P energy: -31.421 bonds (distance) P-C4' energy: -35.858 flat angles C4'-P-C4' energy: -40.646 flat angles P-C4'-P energy: -16.650 tors. eta vs tors. theta energy: -11.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -208.069010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.069010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.069010 (E_RNA) where: Base-Base interactions energy: -81.394 where: short stacking energy: -62.710 Base-Backbone interact. energy: -0.771 local terms energy: -125.903721 where: bonds (distance) C4'-P energy: -33.534 bonds (distance) P-C4' energy: -45.214 flat angles C4'-P-C4' energy: -23.207 flat angles P-C4'-P energy: -22.163 tors. eta vs tors. theta energy: -1.787 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: 7 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -184.016770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.016770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.016770 (E_RNA) where: Base-Base interactions energy: -62.303 where: short stacking energy: -57.654 Base-Backbone interact. energy: 1.761 local terms energy: -123.474165 where: bonds (distance) C4'-P energy: -33.303 bonds (distance) P-C4' energy: -38.543 flat angles C4'-P-C4' energy: -38.709 flat angles P-C4'-P energy: -12.720 tors. eta vs tors. theta energy: -0.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -717.718604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.718604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.718604 (E_RNA) where: Base-Base interactions energy: -495.983 where: short stacking energy: -194.816 Base-Backbone interact. energy: -0.432 local terms energy: -221.303684 where: bonds (distance) C4'-P energy: -39.349 bonds (distance) P-C4' energy: -45.028 flat angles C4'-P-C4' energy: -48.062 flat angles P-C4'-P energy: -27.801 tors. eta vs tors. theta energy: -61.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -715.383573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.383573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.383573 (E_RNA) where: Base-Base interactions energy: -485.278 where: short stacking energy: -208.348 Base-Backbone interact. energy: -1.520 local terms energy: -228.585924 where: bonds (distance) C4'-P energy: -42.834 bonds (distance) P-C4' energy: -43.320 flat angles C4'-P-C4' energy: -49.204 flat angles P-C4'-P energy: -30.020 tors. eta vs tors. theta energy: -63.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -659.967992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.967992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.967992 (E_RNA) where: Base-Base interactions energy: -452.933 where: short stacking energy: -196.189 Base-Backbone interact. energy: -0.337 local terms energy: -206.698485 where: bonds (distance) C4'-P energy: -33.600 bonds (distance) P-C4' energy: -41.323 flat angles C4'-P-C4' energy: -32.796 flat angles P-C4'-P energy: -35.852 tors. eta vs tors. theta energy: -63.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -631.642797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.642797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.642797 (E_RNA) where: Base-Base interactions energy: -429.447 where: short stacking energy: -187.699 Base-Backbone interact. energy: -0.454 local terms energy: -201.741508 where: bonds (distance) C4'-P energy: -33.100 bonds (distance) P-C4' energy: -39.375 flat angles C4'-P-C4' energy: -42.075 flat angles P-C4'-P energy: -32.973 tors. eta vs tors. theta energy: -54.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -637.583595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.583595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.583595 (E_RNA) where: Base-Base interactions energy: -445.151 where: short stacking energy: -184.678 Base-Backbone interact. energy: 0.265 local terms energy: -192.697481 where: bonds (distance) C4'-P energy: -28.788 bonds (distance) P-C4' energy: -37.581 flat angles C4'-P-C4' energy: -42.429 flat angles P-C4'-P energy: -29.745 tors. eta vs tors. theta energy: -54.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -585.817606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.817606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.817606 (E_RNA) where: Base-Base interactions energy: -405.898 where: short stacking energy: -165.533 Base-Backbone interact. energy: -0.185 local terms energy: -179.734822 where: bonds (distance) C4'-P energy: -28.984 bonds (distance) P-C4' energy: -37.846 flat angles C4'-P-C4' energy: -36.297 flat angles P-C4'-P energy: -27.164 tors. eta vs tors. theta energy: -49.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -525.623670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.623670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.623670 (E_RNA) where: Base-Base interactions energy: -354.129 where: short stacking energy: -155.523 Base-Backbone interact. energy: 0.484 local terms energy: -171.979012 where: bonds (distance) C4'-P energy: -36.491 bonds (distance) P-C4' energy: -31.490 flat angles C4'-P-C4' energy: -38.614 flat angles P-C4'-P energy: -24.319 tors. eta vs tors. theta energy: -41.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -220.910630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.910630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.910630 (E_RNA) where: Base-Base interactions energy: -81.440 where: short stacking energy: -70.467 Base-Backbone interact. energy: 0.742 local terms energy: -140.212449 where: bonds (distance) C4'-P energy: -33.952 bonds (distance) P-C4' energy: -41.216 flat angles C4'-P-C4' energy: -34.505 flat angles P-C4'-P energy: -22.592 tors. eta vs tors. theta energy: -7.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -300.519366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.519366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.519366 (E_RNA) where: Base-Base interactions energy: -150.433 where: short stacking energy: -93.072 Base-Backbone interact. energy: -1.377 local terms energy: -148.709205 where: bonds (distance) C4'-P energy: -33.623 bonds (distance) P-C4' energy: -47.884 flat angles C4'-P-C4' energy: -38.369 flat angles P-C4'-P energy: -20.994 tors. eta vs tors. theta energy: -7.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -160.295628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.295628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.295628 (E_RNA) where: Base-Base interactions energy: -59.891 where: short stacking energy: -44.750 Base-Backbone interact. energy: -3.247 local terms energy: -97.157475 where: bonds (distance) C4'-P energy: -30.673 bonds (distance) P-C4' energy: -29.413 flat angles C4'-P-C4' energy: -24.129 flat angles P-C4'-P energy: -17.677 tors. eta vs tors. theta energy: 4.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -740.854468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.854468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.854468 (E_RNA) where: Base-Base interactions energy: -518.278 where: short stacking energy: -225.384 Base-Backbone interact. energy: -0.266 local terms energy: -222.310134 where: bonds (distance) C4'-P energy: -37.910 bonds (distance) P-C4' energy: -31.931 flat angles C4'-P-C4' energy: -50.356 flat angles P-C4'-P energy: -32.063 tors. eta vs tors. theta energy: -70.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -718.326802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.326802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.326802 (E_RNA) where: Base-Base interactions energy: -482.362 where: short stacking energy: -209.036 Base-Backbone interact. energy: -0.957 local terms energy: -235.008012 where: bonds (distance) C4'-P energy: -42.881 bonds (distance) P-C4' energy: -44.655 flat angles C4'-P-C4' energy: -49.064 flat angles P-C4'-P energy: -29.502 tors. eta vs tors. theta energy: -68.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -653.908588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.908588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.908588 (E_RNA) where: Base-Base interactions energy: -447.470 where: short stacking energy: -204.977 Base-Backbone interact. energy: 0.124 local terms energy: -206.563183 where: bonds (distance) C4'-P energy: -40.643 bonds (distance) P-C4' energy: -34.466 flat angles C4'-P-C4' energy: -43.835 flat angles P-C4'-P energy: -31.265 tors. eta vs tors. theta energy: -56.354 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: 4, replica: 3 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -669.668990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.668990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.668990 (E_RNA) where: Base-Base interactions energy: -445.342 where: short stacking energy: -195.240 Base-Backbone interact. energy: -0.468 local terms energy: -223.858999 where: bonds (distance) C4'-P energy: -38.455 bonds (distance) P-C4' energy: -45.479 flat angles C4'-P-C4' energy: -47.627 flat angles P-C4'-P energy: -28.325 tors. eta vs tors. theta energy: -63.973 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: 5, replica: 10 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -618.914909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.914909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.914909 (E_RNA) where: Base-Base interactions energy: -410.097 where: short stacking energy: -185.803 Base-Backbone interact. energy: -1.019 local terms energy: -207.799315 where: bonds (distance) C4'-P energy: -31.140 bonds (distance) P-C4' energy: -44.798 flat angles C4'-P-C4' energy: -43.094 flat angles P-C4'-P energy: -34.805 tors. eta vs tors. theta energy: -53.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -606.536655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.536655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.536655 (E_RNA) where: Base-Base interactions energy: -408.519 where: short stacking energy: -166.678 Base-Backbone interact. energy: -0.290 local terms energy: -197.726912 where: bonds (distance) C4'-P energy: -34.214 bonds (distance) P-C4' energy: -39.009 flat angles C4'-P-C4' energy: -42.475 flat angles P-C4'-P energy: -27.438 tors. eta vs tors. theta energy: -54.590 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: 6 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -530.907931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.907931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.907931 (E_RNA) where: Base-Base interactions energy: -349.238 where: short stacking energy: -158.537 Base-Backbone interact. energy: 1.077 local terms energy: -182.746855 where: bonds (distance) C4'-P energy: -36.540 bonds (distance) P-C4' energy: -38.677 flat angles C4'-P-C4' energy: -41.532 flat angles P-C4'-P energy: -25.408 tors. eta vs tors. theta energy: -40.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -239.300616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.300616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.300616 (E_RNA) where: Base-Base interactions energy: -105.045 where: short stacking energy: -79.210 Base-Backbone interact. energy: -0.266 local terms energy: -133.989080 where: bonds (distance) C4'-P energy: -25.960 bonds (distance) P-C4' energy: -37.491 flat angles C4'-P-C4' energy: -42.955 flat angles P-C4'-P energy: -15.870 tors. eta vs tors. theta energy: -11.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -298.576736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.576736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.576736 (E_RNA) where: Base-Base interactions energy: -163.136 where: short stacking energy: -88.667 Base-Backbone interact. energy: 1.967 local terms energy: -137.407556 where: bonds (distance) C4'-P energy: -30.320 bonds (distance) P-C4' energy: -39.698 flat angles C4'-P-C4' energy: -34.696 flat angles P-C4'-P energy: -15.613 tors. eta vs tors. theta energy: -17.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -176.271416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.271416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.271416 (E_RNA) where: Base-Base interactions energy: -59.213 where: short stacking energy: -47.773 Base-Backbone interact. energy: -1.866 local terms energy: -115.192207 where: bonds (distance) C4'-P energy: -37.782 bonds (distance) P-C4' energy: -30.010 flat angles C4'-P-C4' energy: -30.883 flat angles P-C4'-P energy: -16.297 tors. eta vs tors. theta energy: -0.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -733.932370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.932370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.932370 (E_RNA) where: Base-Base interactions energy: -499.135 where: short stacking energy: -213.887 Base-Backbone interact. energy: -0.430 local terms energy: -234.366935 where: bonds (distance) C4'-P energy: -43.497 bonds (distance) P-C4' energy: -38.918 flat angles C4'-P-C4' energy: -46.126 flat angles P-C4'-P energy: -37.182 tors. eta vs tors. theta energy: -68.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -707.274045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.274045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.274045 (E_RNA) where: Base-Base interactions energy: -484.268 where: short stacking energy: -212.789 Base-Backbone interact. energy: -1.308 local terms energy: -221.697861 where: bonds (distance) C4'-P energy: -43.981 bonds (distance) P-C4' energy: -26.254 flat angles C4'-P-C4' energy: -46.007 flat angles P-C4'-P energy: -36.486 tors. eta vs tors. theta energy: -68.970 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: 457 Temperature: 1.000000 Total energy: -651.711813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.711813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.711813 (E_RNA) where: Base-Base interactions energy: -443.362 where: short stacking energy: -187.556 Base-Backbone interact. energy: -0.409 local terms energy: -207.940548 where: bonds (distance) C4'-P energy: -39.953 bonds (distance) P-C4' energy: -38.549 flat angles C4'-P-C4' energy: -47.255 flat angles P-C4'-P energy: -27.243 tors. eta vs tors. theta energy: -54.941 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: 3 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -658.419631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.419631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.419631 (E_RNA) where: Base-Base interactions energy: -451.646 where: short stacking energy: -192.862 Base-Backbone interact. energy: 1.531 local terms energy: -208.304475 where: bonds (distance) C4'-P energy: -39.137 bonds (distance) P-C4' energy: -38.070 flat angles C4'-P-C4' energy: -42.741 flat angles P-C4'-P energy: -30.018 tors. eta vs tors. theta energy: -58.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -592.307563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.307563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.307563 (E_RNA) where: Base-Base interactions energy: -404.590 where: short stacking energy: -167.341 Base-Backbone interact. energy: -0.720 local terms energy: -186.997019 where: bonds (distance) C4'-P energy: -36.388 bonds (distance) P-C4' energy: -35.209 flat angles C4'-P-C4' energy: -40.516 flat angles P-C4'-P energy: -24.664 tors. eta vs tors. theta energy: -50.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -596.931161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.931161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.931161 (E_RNA) where: Base-Base interactions energy: -411.123 where: short stacking energy: -162.089 Base-Backbone interact. energy: -0.075 local terms energy: -185.732915 where: bonds (distance) C4'-P energy: -33.902 bonds (distance) P-C4' energy: -33.472 flat angles C4'-P-C4' energy: -43.974 flat angles P-C4'-P energy: -25.680 tors. eta vs tors. theta energy: -48.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -513.340033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.340033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.340033 (E_RNA) where: Base-Base interactions energy: -335.684 where: short stacking energy: -155.224 Base-Backbone interact. energy: -0.164 local terms energy: -177.491863 where: bonds (distance) C4'-P energy: -33.447 bonds (distance) P-C4' energy: -24.678 flat angles C4'-P-C4' energy: -39.864 flat angles P-C4'-P energy: -31.917 tors. eta vs tors. theta energy: -47.586 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: 2 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -302.781219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.781219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.781219 (E_RNA) where: Base-Base interactions energy: -170.808 where: short stacking energy: -94.862 Base-Backbone interact. energy: -0.745 local terms energy: -131.228750 where: bonds (distance) C4'-P energy: -36.810 bonds (distance) P-C4' energy: -32.534 flat angles C4'-P-C4' energy: -32.628 flat angles P-C4'-P energy: -12.353 tors. eta vs tors. theta energy: -16.905 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: 8 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -195.713913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.713913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.713913 (E_RNA) where: Base-Base interactions energy: -71.523 where: short stacking energy: -53.463 Base-Backbone interact. energy: -0.555 local terms energy: -123.636046 where: bonds (distance) C4'-P energy: -38.980 bonds (distance) P-C4' energy: -37.877 flat angles C4'-P-C4' energy: -32.997 flat angles P-C4'-P energy: -17.420 tors. eta vs tors. theta energy: 3.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -180.892622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.892622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.892622 (E_RNA) where: Base-Base interactions energy: -57.497 where: short stacking energy: -45.631 Base-Backbone interact. energy: -0.238 local terms energy: -123.158107 where: bonds (distance) C4'-P energy: -31.909 bonds (distance) P-C4' energy: -40.308 flat angles C4'-P-C4' energy: -34.681 flat angles P-C4'-P energy: -17.814 tors. eta vs tors. theta energy: 1.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -715.440960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.440960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.440960 (E_RNA) where: Base-Base interactions energy: -500.133 where: short stacking energy: -202.463 Base-Backbone interact. energy: -0.922 local terms energy: -214.385153 where: bonds (distance) C4'-P energy: -39.195 bonds (distance) P-C4' energy: -39.893 flat angles C4'-P-C4' energy: -48.345 flat angles P-C4'-P energy: -29.256 tors. eta vs tors. theta energy: -57.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -693.974392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.974392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.974392 (E_RNA) where: Base-Base interactions energy: -475.100 where: short stacking energy: -195.882 Base-Backbone interact. energy: -0.044 local terms energy: -218.830835 where: bonds (distance) C4'-P energy: -41.792 bonds (distance) P-C4' energy: -42.151 flat angles C4'-P-C4' energy: -42.845 flat angles P-C4'-P energy: -28.033 tors. eta vs tors. theta energy: -64.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -661.946950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.946950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.946950 (E_RNA) where: Base-Base interactions energy: -464.359 where: short stacking energy: -194.329 Base-Backbone interact. energy: -0.851 local terms energy: -196.736773 where: bonds (distance) C4'-P energy: -32.974 bonds (distance) P-C4' energy: -34.149 flat angles C4'-P-C4' energy: -40.750 flat angles P-C4'-P energy: -29.453 tors. eta vs tors. theta energy: -59.412 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: 4 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -644.828302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.828302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.828302 (E_RNA) where: Base-Base interactions energy: -427.058 where: short stacking energy: -178.902 Base-Backbone interact. energy: -0.900 local terms energy: -216.870327 where: bonds (distance) C4'-P energy: -42.825 bonds (distance) P-C4' energy: -43.239 flat angles C4'-P-C4' energy: -41.207 flat angles P-C4'-P energy: -30.682 tors. eta vs tors. theta energy: -58.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -616.479558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.479558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.479558 (E_RNA) where: Base-Base interactions energy: -415.013 where: short stacking energy: -160.627 Base-Backbone interact. energy: -0.442 local terms energy: -201.024689 where: bonds (distance) C4'-P energy: -35.076 bonds (distance) P-C4' energy: -44.908 flat angles C4'-P-C4' energy: -44.109 flat angles P-C4'-P energy: -31.893 tors. eta vs tors. theta energy: -45.038 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: 10 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -577.516830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.516830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.516830 (E_RNA) where: Base-Base interactions energy: -377.479 where: short stacking energy: -160.011 Base-Backbone interact. energy: -1.439 local terms energy: -198.598796 where: bonds (distance) C4'-P energy: -36.986 bonds (distance) P-C4' energy: -38.283 flat angles C4'-P-C4' energy: -48.153 flat angles P-C4'-P energy: -29.780 tors. eta vs tors. theta energy: -45.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -543.082361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.082361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.082361 (E_RNA) where: Base-Base interactions energy: -358.247 where: short stacking energy: -149.423 Base-Backbone interact. energy: -0.526 local terms energy: -184.309689 where: bonds (distance) C4'-P energy: -34.487 bonds (distance) P-C4' energy: -37.059 flat angles C4'-P-C4' energy: -41.757 flat angles P-C4'-P energy: -23.801 tors. eta vs tors. theta energy: -47.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -334.632339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.632339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.632339 (E_RNA) where: Base-Base interactions energy: -187.927 where: short stacking energy: -95.615 Base-Backbone interact. energy: 5.695 local terms energy: -152.400007 where: bonds (distance) C4'-P energy: -40.107 bonds (distance) P-C4' energy: -39.361 flat angles C4'-P-C4' energy: -34.971 flat angles P-C4'-P energy: -24.270 tors. eta vs tors. theta energy: -13.691 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: 7 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -195.573561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.573561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.573561 (E_RNA) where: Base-Base interactions energy: -62.242 where: short stacking energy: -54.545 Base-Backbone interact. energy: 2.975 local terms energy: -136.306736 where: bonds (distance) C4'-P energy: -38.294 bonds (distance) P-C4' energy: -42.246 flat angles C4'-P-C4' energy: -31.520 flat angles P-C4'-P energy: -25.035 tors. eta vs tors. theta energy: 0.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -175.184173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.184173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.184173 (E_RNA) where: Base-Base interactions energy: -51.308 where: short stacking energy: -48.213 Base-Backbone interact. energy: -0.017 local terms energy: -123.858694 where: bonds (distance) C4'-P energy: -34.848 bonds (distance) P-C4' energy: -43.065 flat angles C4'-P-C4' energy: -32.204 flat angles P-C4'-P energy: -21.890 tors. eta vs tors. theta energy: 8.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -727.806141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.806141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.806141 (E_RNA) where: Base-Base interactions energy: -510.439 where: short stacking energy: -207.362 Base-Backbone interact. energy: -1.695 local terms energy: -215.672899 where: bonds (distance) C4'-P energy: -38.789 bonds (distance) P-C4' energy: -34.862 flat angles C4'-P-C4' energy: -44.940 flat angles P-C4'-P energy: -28.960 tors. eta vs tors. theta energy: -68.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -725.401903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.401903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.401903 (E_RNA) where: Base-Base interactions energy: -500.079 where: short stacking energy: -216.390 Base-Backbone interact. energy: -0.129 local terms energy: -225.193610 where: bonds (distance) C4'-P energy: -36.939 bonds (distance) P-C4' energy: -38.100 flat angles C4'-P-C4' energy: -49.290 flat angles P-C4'-P energy: -29.983 tors. eta vs tors. theta energy: -70.881 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: 3 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -657.544491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.544491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.544491 (E_RNA) where: Base-Base interactions energy: -451.107 where: short stacking energy: -182.595 Base-Backbone interact. energy: -0.484 local terms energy: -205.953669 where: bonds (distance) C4'-P energy: -30.638 bonds (distance) P-C4' energy: -43.401 flat angles C4'-P-C4' energy: -41.531 flat angles P-C4'-P energy: -30.528 tors. eta vs tors. theta energy: -59.855 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: 4 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -634.525863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.525863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.525863 (E_RNA) where: Base-Base interactions energy: -437.530 where: short stacking energy: -183.822 Base-Backbone interact. energy: -0.049 local terms energy: -196.946471 where: bonds (distance) C4'-P energy: -36.026 bonds (distance) P-C4' energy: -39.300 flat angles C4'-P-C4' energy: -39.877 flat angles P-C4'-P energy: -30.993 tors. eta vs tors. theta energy: -50.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -612.789940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.789940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.789940 (E_RNA) where: Base-Base interactions energy: -421.217 where: short stacking energy: -181.441 Base-Backbone interact. energy: -0.312 local terms energy: -191.261108 where: bonds (distance) C4'-P energy: -39.693 bonds (distance) P-C4' energy: -32.573 flat angles C4'-P-C4' energy: -39.643 flat angles P-C4'-P energy: -24.157 tors. eta vs tors. theta energy: -55.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -595.774699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.774699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.774699 (E_RNA) where: Base-Base interactions energy: -402.601 where: short stacking energy: -174.833 Base-Backbone interact. energy: 0.197 local terms energy: -193.370366 where: bonds (distance) C4'-P energy: -38.801 bonds (distance) P-C4' energy: -34.025 flat angles C4'-P-C4' energy: -42.727 flat angles P-C4'-P energy: -27.607 tors. eta vs tors. theta energy: -50.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -544.909882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.909882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.909882 (E_RNA) where: Base-Base interactions energy: -375.169 where: short stacking energy: -157.387 Base-Backbone interact. energy: -0.035 local terms energy: -169.705514 where: bonds (distance) C4'-P energy: -27.717 bonds (distance) P-C4' energy: -35.981 flat angles C4'-P-C4' energy: -39.043 flat angles P-C4'-P energy: -20.858 tors. eta vs tors. theta energy: -46.106 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: 2 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -338.010646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.010646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.010646 (E_RNA) where: Base-Base interactions energy: -182.772 where: short stacking energy: -91.750 Base-Backbone interact. energy: 0.086 local terms energy: -155.323798 where: bonds (distance) C4'-P energy: -32.555 bonds (distance) P-C4' energy: -40.122 flat angles C4'-P-C4' energy: -33.317 flat angles P-C4'-P energy: -22.318 tors. eta vs tors. theta energy: -27.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -189.362871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.362871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.362871 (E_RNA) where: Base-Base interactions energy: -65.580 where: short stacking energy: -51.456 Base-Backbone interact. energy: -0.685 local terms energy: -123.098541 where: bonds (distance) C4'-P energy: -37.155 bonds (distance) P-C4' energy: -35.858 flat angles C4'-P-C4' energy: -30.717 flat angles P-C4'-P energy: -23.742 tors. eta vs tors. theta energy: 4.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -181.213105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.213105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.213105 (E_RNA) where: Base-Base interactions energy: -55.276 where: short stacking energy: -50.661 Base-Backbone interact. energy: -1.598 local terms energy: -124.339481 where: bonds (distance) C4'-P energy: -33.167 bonds (distance) P-C4' energy: -32.254 flat angles C4'-P-C4' energy: -35.237 flat angles P-C4'-P energy: -13.394 tors. eta vs tors. theta energy: -10.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -727.673532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.673532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.673532 (E_RNA) where: Base-Base interactions energy: -502.977 where: short stacking energy: -205.744 Base-Backbone interact. energy: -2.395 local terms energy: -222.301589 where: bonds (distance) C4'-P energy: -37.921 bonds (distance) P-C4' energy: -40.333 flat angles C4'-P-C4' energy: -48.277 flat angles P-C4'-P energy: -35.244 tors. eta vs tors. theta energy: -60.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -718.962436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.962436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.962436 (E_RNA) where: Base-Base interactions energy: -495.431 where: short stacking energy: -195.686 Base-Backbone interact. energy: 0.395 local terms energy: -223.926192 where: bonds (distance) C4'-P energy: -37.713 bonds (distance) P-C4' energy: -44.520 flat angles C4'-P-C4' energy: -43.201 flat angles P-C4'-P energy: -34.606 tors. eta vs tors. theta energy: -63.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -678.352835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.352835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.352835 (E_RNA) where: Base-Base interactions energy: -462.891 where: short stacking energy: -205.636 Base-Backbone interact. energy: 1.099 local terms energy: -216.560929 where: bonds (distance) C4'-P energy: -46.777 bonds (distance) P-C4' energy: -35.993 flat angles C4'-P-C4' energy: -46.481 flat angles P-C4'-P energy: -31.317 tors. eta vs tors. theta energy: -55.993 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: 4 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -644.142045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.142045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.142045 (E_RNA) where: Base-Base interactions energy: -434.199 where: short stacking energy: -182.420 Base-Backbone interact. energy: 0.034 local terms energy: -209.977743 where: bonds (distance) C4'-P energy: -35.439 bonds (distance) P-C4' energy: -40.839 flat angles C4'-P-C4' energy: -45.885 flat angles P-C4'-P energy: -32.845 tors. eta vs tors. theta energy: -54.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -617.932869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.932869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.932869 (E_RNA) where: Base-Base interactions energy: -422.308 where: short stacking energy: -177.512 Base-Backbone interact. energy: -0.831 local terms energy: -194.793634 where: bonds (distance) C4'-P energy: -40.099 bonds (distance) P-C4' energy: -37.960 flat angles C4'-P-C4' energy: -34.140 flat angles P-C4'-P energy: -33.618 tors. eta vs tors. theta energy: -48.976 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: 1 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -608.828960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.828960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.828960 (E_RNA) where: Base-Base interactions energy: -417.470 where: short stacking energy: -180.262 Base-Backbone interact. energy: -0.069 local terms energy: -191.289641 where: bonds (distance) C4'-P energy: -38.593 bonds (distance) P-C4' energy: -28.503 flat angles C4'-P-C4' energy: -46.611 flat angles P-C4'-P energy: -23.783 tors. eta vs tors. theta energy: -53.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -506.881818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.881818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.881818 (E_RNA) where: Base-Base interactions energy: -333.314 where: short stacking energy: -147.210 Base-Backbone interact. energy: 0.119 local terms energy: -173.686915 where: bonds (distance) C4'-P energy: -31.363 bonds (distance) P-C4' energy: -29.614 flat angles C4'-P-C4' energy: -47.007 flat angles P-C4'-P energy: -26.002 tors. eta vs tors. theta energy: -39.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -333.067065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.067065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.067065 (E_RNA) where: Base-Base interactions energy: -187.029 where: short stacking energy: -88.695 Base-Backbone interact. energy: -0.784 local terms energy: -145.253758 where: bonds (distance) C4'-P energy: -41.696 bonds (distance) P-C4' energy: -46.736 flat angles C4'-P-C4' energy: -29.266 flat angles P-C4'-P energy: -15.920 tors. eta vs tors. theta energy: -11.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -190.214802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.214802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.214802 (E_RNA) where: Base-Base interactions energy: -65.852 where: short stacking energy: -58.600 Base-Backbone interact. energy: -0.323 local terms energy: -124.039832 where: bonds (distance) C4'-P energy: -41.580 bonds (distance) P-C4' energy: -33.968 flat angles C4'-P-C4' energy: -34.480 flat angles P-C4'-P energy: -11.253 tors. eta vs tors. theta energy: -2.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -180.799752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.799752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.799752 (E_RNA) where: Base-Base interactions energy: -59.547 where: short stacking energy: -46.289 Base-Backbone interact. energy: -1.067 local terms energy: -120.185822 where: bonds (distance) C4'-P energy: -33.503 bonds (distance) P-C4' energy: -42.158 flat angles C4'-P-C4' energy: -30.852 flat angles P-C4'-P energy: -11.098 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: 461 Temperature: 0.900000 Total energy: -762.550872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.550872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.550872 (E_RNA) where: Base-Base interactions energy: -533.448 where: short stacking energy: -215.752 Base-Backbone interact. energy: -1.044 local terms energy: -228.058588 where: bonds (distance) C4'-P energy: -39.579 bonds (distance) P-C4' energy: -46.537 flat angles C4'-P-C4' energy: -42.747 flat angles P-C4'-P energy: -32.134 tors. eta vs tors. theta energy: -67.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -721.163575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.163575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.163575 (E_RNA) where: Base-Base interactions energy: -485.192 where: short stacking energy: -208.769 Base-Backbone interact. energy: -0.987 local terms energy: -234.984622 where: bonds (distance) C4'-P energy: -42.951 bonds (distance) P-C4' energy: -51.968 flat angles C4'-P-C4' energy: -41.512 flat angles P-C4'-P energy: -31.665 tors. eta vs tors. theta energy: -66.889 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: 3 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -664.505037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.505037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.505037 (E_RNA) where: Base-Base interactions energy: -444.031 where: short stacking energy: -191.205 Base-Backbone interact. energy: 1.202 local terms energy: -221.676249 where: bonds (distance) C4'-P energy: -41.628 bonds (distance) P-C4' energy: -40.920 flat angles C4'-P-C4' energy: -43.650 flat angles P-C4'-P energy: -31.675 tors. eta vs tors. theta energy: -63.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -655.870344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.870344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.870344 (E_RNA) where: Base-Base interactions energy: -440.109 where: short stacking energy: -192.316 Base-Backbone interact. energy: -0.606 local terms energy: -215.155226 where: bonds (distance) C4'-P energy: -36.454 bonds (distance) P-C4' energy: -46.206 flat angles C4'-P-C4' energy: -41.818 flat angles P-C4'-P energy: -34.876 tors. eta vs tors. theta energy: -55.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -623.393125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.393125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.393125 (E_RNA) where: Base-Base interactions energy: -431.547 where: short stacking energy: -187.060 Base-Backbone interact. energy: -1.084 local terms energy: -190.762464 where: bonds (distance) C4'-P energy: -34.098 bonds (distance) P-C4' energy: -38.216 flat angles C4'-P-C4' energy: -39.607 flat angles P-C4'-P energy: -22.707 tors. eta vs tors. theta energy: -56.135 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: 1 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -599.804630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.804630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.804630 (E_RNA) where: Base-Base interactions energy: -405.679 where: short stacking energy: -167.498 Base-Backbone interact. energy: 0.698 local terms energy: -194.824089 where: bonds (distance) C4'-P energy: -36.937 bonds (distance) P-C4' energy: -39.285 flat angles C4'-P-C4' energy: -44.125 flat angles P-C4'-P energy: -23.760 tors. eta vs tors. theta energy: -50.716 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: 6 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -517.457826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.457826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.457826 (E_RNA) where: Base-Base interactions energy: -332.634 where: short stacking energy: -145.381 Base-Backbone interact. energy: 0.790 local terms energy: -185.613741 where: bonds (distance) C4'-P energy: -41.295 bonds (distance) P-C4' energy: -39.752 flat angles C4'-P-C4' energy: -37.048 flat angles P-C4'-P energy: -25.928 tors. eta vs tors. theta energy: -41.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -301.057041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.057041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.057041 (E_RNA) where: Base-Base interactions energy: -179.604 where: short stacking energy: -87.638 Base-Backbone interact. energy: 0.663 local terms energy: -122.115905 where: bonds (distance) C4'-P energy: -28.821 bonds (distance) P-C4' energy: -34.467 flat angles C4'-P-C4' energy: -19.977 flat angles P-C4'-P energy: -18.130 tors. eta vs tors. theta energy: -20.721 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: 461 Temperature: 1.300000 Total energy: -190.446324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.446324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.446324 (E_RNA) where: Base-Base interactions energy: -64.421 where: short stacking energy: -52.054 Base-Backbone interact. energy: -0.451 local terms energy: -125.573775 where: bonds (distance) C4'-P energy: -46.186 bonds (distance) P-C4' energy: -36.941 flat angles C4'-P-C4' energy: -30.508 flat angles P-C4'-P energy: -19.406 tors. eta vs tors. theta energy: 7.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -177.254147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.254147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.254147 (E_RNA) where: Base-Base interactions energy: -68.623 where: short stacking energy: -54.404 Base-Backbone interact. energy: -0.481 local terms energy: -108.149682 where: bonds (distance) C4'-P energy: -30.929 bonds (distance) P-C4' energy: -35.003 flat angles C4'-P-C4' energy: -35.082 flat angles P-C4'-P energy: -15.447 tors. eta vs tors. theta energy: 8.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -730.138191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.138191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.138191 (E_RNA) where: Base-Base interactions energy: -499.616 where: short stacking energy: -207.007 Base-Backbone interact. energy: -0.926 local terms energy: -229.595905 where: bonds (distance) C4'-P energy: -46.435 bonds (distance) P-C4' energy: -40.989 flat angles C4'-P-C4' energy: -46.332 flat angles P-C4'-P energy: -31.924 tors. eta vs tors. theta energy: -63.915 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: 5 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -717.915450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.915450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.915450 (E_RNA) where: Base-Base interactions energy: -482.991 where: short stacking energy: -206.899 Base-Backbone interact. energy: -0.703 local terms energy: -234.221277 where: bonds (distance) C4'-P energy: -41.315 bonds (distance) P-C4' energy: -47.405 flat angles C4'-P-C4' energy: -46.146 flat angles P-C4'-P energy: -31.693 tors. eta vs tors. theta energy: -67.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -669.699028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.699028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.699028 (E_RNA) where: Base-Base interactions energy: -457.319 where: short stacking energy: -205.651 Base-Backbone interact. energy: 0.024 local terms energy: -212.404314 where: bonds (distance) C4'-P energy: -41.102 bonds (distance) P-C4' energy: -39.589 flat angles C4'-P-C4' energy: -38.917 flat angles P-C4'-P energy: -28.008 tors. eta vs tors. theta energy: -64.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -663.057801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.057801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.057801 (E_RNA) where: Base-Base interactions energy: -448.422 where: short stacking energy: -202.214 Base-Backbone interact. energy: -0.607 local terms energy: -214.029034 where: bonds (distance) C4'-P energy: -38.013 bonds (distance) P-C4' energy: -34.303 flat angles C4'-P-C4' energy: -46.886 flat angles P-C4'-P energy: -31.549 tors. eta vs tors. theta energy: -63.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -639.655194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.655194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.655194 (E_RNA) where: Base-Base interactions energy: -433.164 where: short stacking energy: -182.703 Base-Backbone interact. energy: -0.165 local terms energy: -206.326112 where: bonds (distance) C4'-P energy: -38.987 bonds (distance) P-C4' energy: -43.398 flat angles C4'-P-C4' energy: -42.759 flat angles P-C4'-P energy: -31.015 tors. eta vs tors. theta energy: -50.167 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: 1 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -610.089153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.089153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.089153 (E_RNA) where: Base-Base interactions energy: -419.165 where: short stacking energy: -178.148 Base-Backbone interact. energy: 1.363 local terms energy: -192.287518 where: bonds (distance) C4'-P energy: -33.142 bonds (distance) P-C4' energy: -37.065 flat angles C4'-P-C4' energy: -42.323 flat angles P-C4'-P energy: -26.645 tors. eta vs tors. theta energy: -53.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -516.337537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.337537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.337537 (E_RNA) where: Base-Base interactions energy: -340.733 where: short stacking energy: -154.375 Base-Backbone interact. energy: 1.183 local terms energy: -176.787753 where: bonds (distance) C4'-P energy: -31.306 bonds (distance) P-C4' energy: -42.350 flat angles C4'-P-C4' energy: -31.798 flat angles P-C4'-P energy: -30.631 tors. eta vs tors. theta energy: -40.703 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: 2 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -263.291852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.291852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.291852 (E_RNA) where: Base-Base interactions energy: -124.283 where: short stacking energy: -77.510 Base-Backbone interact. energy: -0.353 local terms energy: -138.656037 where: bonds (distance) C4'-P energy: -28.590 bonds (distance) P-C4' energy: -33.284 flat angles C4'-P-C4' energy: -36.851 flat angles P-C4'-P energy: -28.828 tors. eta vs tors. theta energy: -11.103 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: 7 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -193.872080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.872080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.872080 (E_RNA) where: Base-Base interactions energy: -66.921 where: short stacking energy: -56.786 Base-Backbone interact. energy: -0.546 local terms energy: -126.404310 where: bonds (distance) C4'-P energy: -41.007 bonds (distance) P-C4' energy: -38.912 flat angles C4'-P-C4' energy: -31.177 flat angles P-C4'-P energy: -15.444 tors. eta vs tors. theta energy: 0.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -198.133988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.133988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.133988 (E_RNA) where: Base-Base interactions energy: -77.249 where: short stacking energy: -46.223 Base-Backbone interact. energy: 3.704 local terms energy: -124.588206 where: bonds (distance) C4'-P energy: -31.656 bonds (distance) P-C4' energy: -42.689 flat angles C4'-P-C4' energy: -31.777 flat angles P-C4'-P energy: -24.189 tors. eta vs tors. theta energy: 5.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -714.425625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.425625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.425625 (E_RNA) where: Base-Base interactions energy: -488.657 where: short stacking energy: -205.274 Base-Backbone interact. energy: -1.526 local terms energy: -224.242024 where: bonds (distance) C4'-P energy: -37.696 bonds (distance) P-C4' energy: -42.552 flat angles C4'-P-C4' energy: -46.666 flat angles P-C4'-P energy: -31.976 tors. eta vs tors. theta energy: -65.352 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: 463 Temperature: 0.950000 Total energy: -729.106878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.106878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.106878 (E_RNA) where: Base-Base interactions energy: -495.156 where: short stacking energy: -224.976 Base-Backbone interact. energy: -1.157 local terms energy: -232.793288 where: bonds (distance) C4'-P energy: -38.190 bonds (distance) P-C4' energy: -40.297 flat angles C4'-P-C4' energy: -48.726 flat angles P-C4'-P energy: -31.749 tors. eta vs tors. theta energy: -73.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -667.286107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.286107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.286107 (E_RNA) where: Base-Base interactions energy: -446.061 where: short stacking energy: -204.811 Base-Backbone interact. energy: 0.426 local terms energy: -221.651614 where: bonds (distance) C4'-P energy: -39.597 bonds (distance) P-C4' energy: -43.853 flat angles C4'-P-C4' energy: -41.288 flat angles P-C4'-P energy: -36.015 tors. eta vs tors. theta energy: -60.898 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: 4 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -634.745995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.745995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.745995 (E_RNA) where: Base-Base interactions energy: -436.400 where: short stacking energy: -185.124 Base-Backbone interact. energy: -0.732 local terms energy: -197.614282 where: bonds (distance) C4'-P energy: -36.024 bonds (distance) P-C4' energy: -43.002 flat angles C4'-P-C4' energy: -44.345 flat angles P-C4'-P energy: -21.463 tors. eta vs tors. theta energy: -52.779 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: 463 Temperature: 1.100000 Total energy: -649.952834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.952834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.952834 (E_RNA) where: Base-Base interactions energy: -443.150 where: short stacking energy: -187.305 Base-Backbone interact. energy: -0.073 local terms energy: -206.729628 where: bonds (distance) C4'-P energy: -39.087 bonds (distance) P-C4' energy: -31.247 flat angles C4'-P-C4' energy: -40.561 flat angles P-C4'-P energy: -32.731 tors. eta vs tors. theta energy: -63.103 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: 1 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -609.577570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.577570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.577570 (E_RNA) where: Base-Base interactions energy: -410.898 where: short stacking energy: -180.910 Base-Backbone interact. energy: -1.133 local terms energy: -197.546885 where: bonds (distance) C4'-P energy: -37.439 bonds (distance) P-C4' energy: -33.768 flat angles C4'-P-C4' energy: -44.259 flat angles P-C4'-P energy: -26.861 tors. eta vs tors. theta energy: -55.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -533.640619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.640619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.640619 (E_RNA) where: Base-Base interactions energy: -347.528 where: short stacking energy: -159.029 Base-Backbone interact. energy: 0.201 local terms energy: -186.313437 where: bonds (distance) C4'-P energy: -33.862 bonds (distance) P-C4' energy: -32.329 flat angles C4'-P-C4' energy: -42.562 flat angles P-C4'-P energy: -28.272 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: 8, replica: 2 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -254.634814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.634814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.634814 (E_RNA) where: Base-Base interactions energy: -128.900 where: short stacking energy: -77.717 Base-Backbone interact. energy: 1.222 local terms energy: -126.956947 where: bonds (distance) C4'-P energy: -34.802 bonds (distance) P-C4' energy: -37.206 flat angles C4'-P-C4' energy: -34.279 flat angles P-C4'-P energy: -18.731 tors. eta vs tors. theta energy: -1.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -184.593931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.593931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.593931 (E_RNA) where: Base-Base interactions energy: -71.476 where: short stacking energy: -53.163 Base-Backbone interact. energy: -0.733 local terms energy: -112.385175 where: bonds (distance) C4'-P energy: -40.505 bonds (distance) P-C4' energy: -32.043 flat angles C4'-P-C4' energy: -31.611 flat angles P-C4'-P energy: -12.194 tors. eta vs tors. theta energy: 3.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -175.346239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.346239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.346239 (E_RNA) where: Base-Base interactions energy: -60.744 where: short stacking energy: -37.403 Base-Backbone interact. energy: -1.348 local terms energy: -113.254743 where: bonds (distance) C4'-P energy: -33.796 bonds (distance) P-C4' energy: -32.108 flat angles C4'-P-C4' energy: -34.316 flat angles P-C4'-P energy: -14.941 tors. eta vs tors. theta energy: 1.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -734.411774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.411774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.411774 (E_RNA) where: Base-Base interactions energy: -511.328 where: short stacking energy: -211.678 Base-Backbone interact. energy: -0.790 local terms energy: -222.293389 where: bonds (distance) C4'-P energy: -37.698 bonds (distance) P-C4' energy: -36.987 flat angles C4'-P-C4' energy: -44.269 flat angles P-C4'-P energy: -38.682 tors. eta vs tors. theta energy: -64.658 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: 9 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -694.842064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.842064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.842064 (E_RNA) where: Base-Base interactions energy: -471.254 where: short stacking energy: -197.413 Base-Backbone interact. energy: 0.297 local terms energy: -223.884704 where: bonds (distance) C4'-P energy: -37.320 bonds (distance) P-C4' energy: -42.618 flat angles C4'-P-C4' energy: -49.640 flat angles P-C4'-P energy: -33.335 tors. eta vs tors. theta energy: -60.971 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: 464 Temperature: 1.000000 Total energy: -670.023712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.023712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.023712 (E_RNA) where: Base-Base interactions energy: -450.752 where: short stacking energy: -216.044 Base-Backbone interact. energy: -0.141 local terms energy: -219.130458 where: bonds (distance) C4'-P energy: -38.806 bonds (distance) P-C4' energy: -41.187 flat angles C4'-P-C4' energy: -45.176 flat angles P-C4'-P energy: -31.912 tors. eta vs tors. theta energy: -62.050 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: 10 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -638.046875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.046875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.046875 (E_RNA) where: Base-Base interactions energy: -439.743 where: short stacking energy: -183.378 Base-Backbone interact. energy: -0.558 local terms energy: -197.746208 where: bonds (distance) C4'-P energy: -30.037 bonds (distance) P-C4' energy: -36.675 flat angles C4'-P-C4' energy: -48.661 flat angles P-C4'-P energy: -28.503 tors. eta vs tors. theta energy: -53.871 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: 1 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -631.211668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.211668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.211668 (E_RNA) where: Base-Base interactions energy: -425.994 where: short stacking energy: -189.548 Base-Backbone interact. energy: -0.022 local terms energy: -205.195407 where: bonds (distance) C4'-P energy: -35.280 bonds (distance) P-C4' energy: -35.707 flat angles C4'-P-C4' energy: -48.587 flat angles P-C4'-P energy: -29.537 tors. eta vs tors. theta energy: -56.085 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: 3 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -642.529391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.529391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.529391 (E_RNA) where: Base-Base interactions energy: -447.090 where: short stacking energy: -181.421 Base-Backbone interact. energy: 1.198 local terms energy: -196.636823 where: bonds (distance) C4'-P energy: -36.143 bonds (distance) P-C4' energy: -30.707 flat angles C4'-P-C4' energy: -43.203 flat angles P-C4'-P energy: -25.675 tors. eta vs tors. theta energy: -60.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -522.166924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.166924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.166924 (E_RNA) where: Base-Base interactions energy: -334.508 where: short stacking energy: -139.177 Base-Backbone interact. energy: -0.296 local terms energy: -187.362538 where: bonds (distance) C4'-P energy: -35.512 bonds (distance) P-C4' energy: -38.605 flat angles C4'-P-C4' energy: -42.131 flat angles P-C4'-P energy: -32.958 tors. eta vs tors. theta energy: -38.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -266.298608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.298608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.298608 (E_RNA) where: Base-Base interactions energy: -124.994 where: short stacking energy: -70.829 Base-Backbone interact. energy: -0.150 local terms energy: -141.154547 where: bonds (distance) C4'-P energy: -38.601 bonds (distance) P-C4' energy: -40.644 flat angles C4'-P-C4' energy: -26.458 flat angles P-C4'-P energy: -26.234 tors. eta vs tors. theta energy: -9.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -186.599399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.599399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.599399 (E_RNA) where: Base-Base interactions energy: -65.787 where: short stacking energy: -58.986 Base-Backbone interact. energy: -1.884 local terms energy: -118.928851 where: bonds (distance) C4'-P energy: -36.353 bonds (distance) P-C4' energy: -30.180 flat angles C4'-P-C4' energy: -27.666 flat angles P-C4'-P energy: -23.441 tors. eta vs tors. theta energy: -1.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -189.908369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.908369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.908369 (E_RNA) where: Base-Base interactions energy: -79.625 where: short stacking energy: -52.171 Base-Backbone interact. energy: 1.572 local terms energy: -111.855643 where: bonds (distance) C4'-P energy: -38.697 bonds (distance) P-C4' energy: -35.373 flat angles C4'-P-C4' energy: -27.954 flat angles P-C4'-P energy: -16.441 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: 1, replica: 5 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -736.657241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.657241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.657241 (E_RNA) where: Base-Base interactions energy: -498.373 where: short stacking energy: -204.082 Base-Backbone interact. energy: -1.449 local terms energy: -236.834960 where: bonds (distance) C4'-P energy: -45.126 bonds (distance) P-C4' energy: -44.296 flat angles C4'-P-C4' energy: -49.962 flat angles P-C4'-P energy: -27.597 tors. eta vs tors. theta energy: -69.855 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: 2, replica: 9 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -687.643329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.643329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.643329 (E_RNA) where: Base-Base interactions energy: -469.495 where: short stacking energy: -196.056 Base-Backbone interact. energy: -0.343 local terms energy: -217.806161 where: bonds (distance) C4'-P energy: -40.721 bonds (distance) P-C4' energy: -45.469 flat angles C4'-P-C4' energy: -45.981 flat angles P-C4'-P energy: -32.181 tors. eta vs tors. theta energy: -53.454 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: 4 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -663.960850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.960850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.960850 (E_RNA) where: Base-Base interactions energy: -455.486 where: short stacking energy: -195.147 Base-Backbone interact. energy: -1.383 local terms energy: -207.092104 where: bonds (distance) C4'-P energy: -39.839 bonds (distance) P-C4' energy: -38.469 flat angles C4'-P-C4' energy: -38.531 flat angles P-C4'-P energy: -31.322 tors. eta vs tors. theta energy: -58.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -640.044002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.044002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.044002 (E_RNA) where: Base-Base interactions energy: -428.441 where: short stacking energy: -194.277 Base-Backbone interact. energy: -0.278 local terms energy: -211.325364 where: bonds (distance) C4'-P energy: -40.291 bonds (distance) P-C4' energy: -41.653 flat angles C4'-P-C4' energy: -40.347 flat angles P-C4'-P energy: -36.451 tors. eta vs tors. theta energy: -52.584 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: 5, replica: 1 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -649.048530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.048530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.048530 (E_RNA) where: Base-Base interactions energy: -447.280 where: short stacking energy: -193.263 Base-Backbone interact. energy: -0.356 local terms energy: -201.412290 where: bonds (distance) C4'-P energy: -29.831 bonds (distance) P-C4' energy: -36.872 flat angles C4'-P-C4' energy: -43.462 flat angles P-C4'-P energy: -33.048 tors. eta vs tors. theta energy: -58.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -622.446340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.446340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.446340 (E_RNA) where: Base-Base interactions energy: -449.117 where: short stacking energy: -195.741 Base-Backbone interact. energy: -0.069 local terms energy: -173.260503 where: bonds (distance) C4'-P energy: -26.228 bonds (distance) P-C4' energy: -38.732 flat angles C4'-P-C4' energy: -36.220 flat angles P-C4'-P energy: -16.921 tors. eta vs tors. theta energy: -55.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -516.477557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.477557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.477557 (E_RNA) where: Base-Base interactions energy: -346.583 where: short stacking energy: -151.867 Base-Backbone interact. energy: -0.209 local terms energy: -169.684824 where: bonds (distance) C4'-P energy: -28.389 bonds (distance) P-C4' energy: -33.089 flat angles C4'-P-C4' energy: -39.294 flat angles P-C4'-P energy: -24.931 tors. eta vs tors. theta energy: -43.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -270.667021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.667021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.667021 (E_RNA) where: Base-Base interactions energy: -129.324 where: short stacking energy: -82.663 Base-Backbone interact. energy: -0.314 local terms energy: -141.029622 where: bonds (distance) C4'-P energy: -36.395 bonds (distance) P-C4' energy: -40.603 flat angles C4'-P-C4' energy: -32.258 flat angles P-C4'-P energy: -18.594 tors. eta vs tors. theta energy: -13.180 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: 8 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -185.922253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.922253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.922253 (E_RNA) where: Base-Base interactions energy: -70.550 where: short stacking energy: -67.826 Base-Backbone interact. energy: 0.979 local terms energy: -116.350767 where: bonds (distance) C4'-P energy: -26.649 bonds (distance) P-C4' energy: -37.200 flat angles C4'-P-C4' energy: -23.699 flat angles P-C4'-P energy: -25.455 tors. eta vs tors. theta energy: -3.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -182.654609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.654609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.654609 (E_RNA) where: Base-Base interactions energy: -77.577 where: short stacking energy: -49.886 Base-Backbone interact. energy: -0.303 local terms energy: -104.774863 where: bonds (distance) C4'-P energy: -34.032 bonds (distance) P-C4' energy: -33.033 flat angles C4'-P-C4' energy: -19.467 flat angles P-C4'-P energy: -24.266 tors. eta vs tors. theta energy: 6.023 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: 466 Temperature: 0.900000 Total energy: -733.048981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.048981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.048981 (E_RNA) where: Base-Base interactions energy: -500.604 where: short stacking energy: -208.497 Base-Backbone interact. energy: -0.644 local terms energy: -231.801308 where: bonds (distance) C4'-P energy: -47.768 bonds (distance) P-C4' energy: -34.016 flat angles C4'-P-C4' energy: -47.485 flat angles P-C4'-P energy: -33.891 tors. eta vs tors. theta energy: -68.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -701.102825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.102825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.102825 (E_RNA) where: Base-Base interactions energy: -476.926 where: short stacking energy: -195.658 Base-Backbone interact. energy: 0.806 local terms energy: -224.982625 where: bonds (distance) C4'-P energy: -43.861 bonds (distance) P-C4' energy: -37.519 flat angles C4'-P-C4' energy: -44.813 flat angles P-C4'-P energy: -36.494 tors. eta vs tors. theta energy: -62.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -692.290064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.290064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.290064 (E_RNA) where: Base-Base interactions energy: -483.927 where: short stacking energy: -193.536 Base-Backbone interact. energy: -0.747 local terms energy: -207.616224 where: bonds (distance) C4'-P energy: -31.023 bonds (distance) P-C4' energy: -37.159 flat angles C4'-P-C4' energy: -46.729 flat angles P-C4'-P energy: -35.671 tors. eta vs tors. theta energy: -57.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -637.050847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.050847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.050847 (E_RNA) where: Base-Base interactions energy: -429.411 where: short stacking energy: -171.377 Base-Backbone interact. energy: 1.412 local terms energy: -209.051745 where: bonds (distance) C4'-P energy: -40.727 bonds (distance) P-C4' energy: -44.019 flat angles C4'-P-C4' energy: -43.703 flat angles P-C4'-P energy: -25.633 tors. eta vs tors. theta energy: -54.970 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: 466 Temperature: 1.100000 Total energy: -623.839073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.839073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.839073 (E_RNA) where: Base-Base interactions energy: -422.664 where: short stacking energy: -182.455 Base-Backbone interact. energy: -0.319 local terms energy: -200.856430 where: bonds (distance) C4'-P energy: -41.283 bonds (distance) P-C4' energy: -38.374 flat angles C4'-P-C4' energy: -40.218 flat angles P-C4'-P energy: -26.247 tors. eta vs tors. theta energy: -54.735 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: 466 Temperature: 1.150000 Total energy: -603.674170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.674170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.674170 (E_RNA) where: Base-Base interactions energy: -403.044 where: short stacking energy: -185.571 Base-Backbone interact. energy: -0.081 local terms energy: -200.549561 where: bonds (distance) C4'-P energy: -30.505 bonds (distance) P-C4' energy: -34.335 flat angles C4'-P-C4' energy: -50.071 flat angles P-C4'-P energy: -27.840 tors. eta vs tors. theta energy: -57.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -526.257614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.257614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.257614 (E_RNA) where: Base-Base interactions energy: -346.395 where: short stacking energy: -145.769 Base-Backbone interact. energy: -0.357 local terms energy: -179.506020 where: bonds (distance) C4'-P energy: -37.965 bonds (distance) P-C4' energy: -37.520 flat angles C4'-P-C4' energy: -35.524 flat angles P-C4'-P energy: -28.090 tors. eta vs tors. theta energy: -40.408 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: 2 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -260.178445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.178445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.178445 (E_RNA) where: Base-Base interactions energy: -126.644 where: short stacking energy: -57.957 Base-Backbone interact. energy: 1.458 local terms energy: -134.991917 where: bonds (distance) C4'-P energy: -37.942 bonds (distance) P-C4' energy: -38.401 flat angles C4'-P-C4' energy: -24.101 flat angles P-C4'-P energy: -25.118 tors. eta vs tors. theta energy: -9.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -182.713857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.713857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.713857 (E_RNA) where: Base-Base interactions energy: -62.142 where: short stacking energy: -59.962 Base-Backbone interact. energy: -0.353 local terms energy: -120.218899 where: bonds (distance) C4'-P energy: -41.044 bonds (distance) P-C4' energy: -32.733 flat angles C4'-P-C4' energy: -26.957 flat angles P-C4'-P energy: -19.946 tors. eta vs tors. theta energy: 0.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -204.726288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.726288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.726288 (E_RNA) where: Base-Base interactions energy: -93.580 where: short stacking energy: -70.191 Base-Backbone interact. energy: 0.119 local terms energy: -111.264704 where: bonds (distance) C4'-P energy: -23.199 bonds (distance) P-C4' energy: -39.101 flat angles C4'-P-C4' energy: -34.070 flat angles P-C4'-P energy: -17.095 tors. eta vs tors. theta energy: 2.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -724.070553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.070553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.070553 (E_RNA) where: Base-Base interactions energy: -490.971 where: short stacking energy: -201.020 Base-Backbone interact. energy: -0.848 local terms energy: -232.251405 where: bonds (distance) C4'-P energy: -43.715 bonds (distance) P-C4' energy: -35.379 flat angles C4'-P-C4' energy: -50.739 flat angles P-C4'-P energy: -37.262 tors. eta vs tors. theta energy: -65.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -713.866364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.866364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.866364 (E_RNA) where: Base-Base interactions energy: -491.201 where: short stacking energy: -210.090 Base-Backbone interact. energy: -0.824 local terms energy: -221.840950 where: bonds (distance) C4'-P energy: -44.286 bonds (distance) P-C4' energy: -35.702 flat angles C4'-P-C4' energy: -49.627 flat angles P-C4'-P energy: -28.201 tors. eta vs tors. theta energy: -64.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -681.929139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.929139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.929139 (E_RNA) where: Base-Base interactions energy: -469.407 where: short stacking energy: -198.075 Base-Backbone interact. energy: -0.389 local terms energy: -212.132856 where: bonds (distance) C4'-P energy: -40.285 bonds (distance) P-C4' energy: -34.597 flat angles C4'-P-C4' energy: -44.090 flat angles P-C4'-P energy: -31.606 tors. eta vs tors. theta energy: -61.554 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: 1 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -635.389960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.389960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.389960 (E_RNA) where: Base-Base interactions energy: -437.601 where: short stacking energy: -184.469 Base-Backbone interact. energy: -0.626 local terms energy: -197.163724 where: bonds (distance) C4'-P energy: -36.545 bonds (distance) P-C4' energy: -38.354 flat angles C4'-P-C4' energy: -42.726 flat angles P-C4'-P energy: -23.495 tors. eta vs tors. theta energy: -56.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -622.667459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.667459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.667459 (E_RNA) where: Base-Base interactions energy: -423.382 where: short stacking energy: -169.331 Base-Backbone interact. energy: -0.758 local terms energy: -198.527327 where: bonds (distance) C4'-P energy: -38.444 bonds (distance) P-C4' energy: -41.691 flat angles C4'-P-C4' energy: -39.237 flat angles P-C4'-P energy: -25.264 tors. eta vs tors. theta energy: -53.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -615.423652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.423652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.423652 (E_RNA) where: Base-Base interactions energy: -408.481 where: short stacking energy: -161.746 Base-Backbone interact. energy: -0.488 local terms energy: -206.454108 where: bonds (distance) C4'-P energy: -40.491 bonds (distance) P-C4' energy: -45.810 flat angles C4'-P-C4' energy: -39.429 flat angles P-C4'-P energy: -28.926 tors. eta vs tors. theta energy: -51.797 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: 7, replica: 6 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -514.273344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.273344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.273344 (E_RNA) where: Base-Base interactions energy: -335.499 where: short stacking energy: -144.511 Base-Backbone interact. energy: 3.117 local terms energy: -181.892228 where: bonds (distance) C4'-P energy: -37.572 bonds (distance) P-C4' energy: -35.983 flat angles C4'-P-C4' energy: -47.647 flat angles P-C4'-P energy: -22.904 tors. eta vs tors. theta energy: -37.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -229.008608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.008608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.008608 (E_RNA) where: Base-Base interactions energy: -99.650 where: short stacking energy: -70.216 Base-Backbone interact. energy: -0.668 local terms energy: -128.690315 where: bonds (distance) C4'-P energy: -32.090 bonds (distance) P-C4' energy: -44.284 flat angles C4'-P-C4' energy: -35.000 flat angles P-C4'-P energy: -18.509 tors. eta vs tors. theta energy: 1.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -259.666560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.666560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.666560 (E_RNA) where: Base-Base interactions energy: -113.765 where: short stacking energy: -64.285 Base-Backbone interact. energy: 1.701 local terms energy: -147.602567 where: bonds (distance) C4'-P energy: -43.531 bonds (distance) P-C4' energy: -36.763 flat angles C4'-P-C4' energy: -30.851 flat angles P-C4'-P energy: -26.136 tors. eta vs tors. theta energy: -10.322 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: 467 Temperature: 1.350000 Total energy: -202.535000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.535000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.535000 (E_RNA) where: Base-Base interactions energy: -92.380 where: short stacking energy: -71.698 Base-Backbone interact. energy: 4.160 local terms energy: -114.314483 where: bonds (distance) C4'-P energy: -32.821 bonds (distance) P-C4' energy: -29.228 flat angles C4'-P-C4' energy: -34.761 flat angles P-C4'-P energy: -26.509 tors. eta vs tors. theta energy: 9.005 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: 5 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -748.308184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.308184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.308184 (E_RNA) where: Base-Base interactions energy: -512.608 where: short stacking energy: -220.270 Base-Backbone interact. energy: -0.437 local terms energy: -235.263585 where: bonds (distance) C4'-P energy: -39.027 bonds (distance) P-C4' energy: -45.582 flat angles C4'-P-C4' energy: -47.850 flat angles P-C4'-P energy: -34.697 tors. eta vs tors. theta energy: -68.109 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: 4 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -731.049286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.049286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.049286 (E_RNA) where: Base-Base interactions energy: -500.025 where: short stacking energy: -209.749 Base-Backbone interact. energy: -0.688 local terms energy: -230.336835 where: bonds (distance) C4'-P energy: -37.624 bonds (distance) P-C4' energy: -38.520 flat angles C4'-P-C4' energy: -51.088 flat angles P-C4'-P energy: -33.120 tors. eta vs tors. theta energy: -69.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -685.320328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.320328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.320328 (E_RNA) where: Base-Base interactions energy: -473.562 where: short stacking energy: -201.588 Base-Backbone interact. energy: -0.312 local terms energy: -211.446650 where: bonds (distance) C4'-P energy: -36.349 bonds (distance) P-C4' energy: -42.759 flat angles C4'-P-C4' energy: -41.568 flat angles P-C4'-P energy: -30.281 tors. eta vs tors. theta energy: -60.491 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: 1 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -651.313646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.313646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.313646 (E_RNA) where: Base-Base interactions energy: -451.411 where: short stacking energy: -189.953 Base-Backbone interact. energy: -0.362 local terms energy: -199.539969 where: bonds (distance) C4'-P energy: -34.161 bonds (distance) P-C4' energy: -40.391 flat angles C4'-P-C4' energy: -44.291 flat angles P-C4'-P energy: -23.586 tors. eta vs tors. theta energy: -57.110 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: 3 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -639.808465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.808465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.808465 (E_RNA) where: Base-Base interactions energy: -422.433 where: short stacking energy: -173.606 Base-Backbone interact. energy: -0.342 local terms energy: -217.033270 where: bonds (distance) C4'-P energy: -45.252 bonds (distance) P-C4' energy: -41.379 flat angles C4'-P-C4' energy: -42.722 flat angles P-C4'-P energy: -32.156 tors. eta vs tors. theta energy: -55.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -599.206335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.206335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.206335 (E_RNA) where: Base-Base interactions energy: -393.512 where: short stacking energy: -156.949 Base-Backbone interact. energy: -0.577 local terms energy: -205.116730 where: bonds (distance) C4'-P energy: -34.943 bonds (distance) P-C4' energy: -43.148 flat angles C4'-P-C4' energy: -45.170 flat angles P-C4'-P energy: -27.728 tors. eta vs tors. theta energy: -54.127 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: 6 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -516.316896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.316896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.316896 (E_RNA) where: Base-Base interactions energy: -343.781 where: short stacking energy: -139.644 Base-Backbone interact. energy: -0.908 local terms energy: -171.627440 where: bonds (distance) C4'-P energy: -39.398 bonds (distance) P-C4' energy: -35.582 flat angles C4'-P-C4' energy: -40.685 flat angles P-C4'-P energy: -13.299 tors. eta vs tors. theta energy: -42.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -191.967627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.967627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.967627 (E_RNA) where: Base-Base interactions energy: -64.728 where: short stacking energy: -53.991 Base-Backbone interact. energy: 0.161 local terms energy: -127.401009 where: bonds (distance) C4'-P energy: -39.087 bonds (distance) P-C4' energy: -40.485 flat angles C4'-P-C4' energy: -34.603 flat angles P-C4'-P energy: -14.616 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: 9, replica: 2 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -236.115747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.115747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.115747 (E_RNA) where: Base-Base interactions energy: -105.168 where: short stacking energy: -58.722 Base-Backbone interact. energy: -0.714 local terms energy: -130.233767 where: bonds (distance) C4'-P energy: -25.773 bonds (distance) P-C4' energy: -33.564 flat angles C4'-P-C4' energy: -34.959 flat angles P-C4'-P energy: -27.032 tors. eta vs tors. theta energy: -8.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -172.666301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.666301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.666301 (E_RNA) where: Base-Base interactions energy: -60.534 where: short stacking energy: -54.622 Base-Backbone interact. energy: 1.682 local terms energy: -113.813663 where: bonds (distance) C4'-P energy: -22.215 bonds (distance) P-C4' energy: -38.127 flat angles C4'-P-C4' energy: -32.095 flat angles P-C4'-P energy: -21.571 tors. eta vs tors. theta energy: 0.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -737.754007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.754007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.754007 (E_RNA) where: Base-Base interactions energy: -508.452 where: short stacking energy: -214.830 Base-Backbone interact. energy: -0.945 local terms energy: -228.356897 where: bonds (distance) C4'-P energy: -39.388 bonds (distance) P-C4' energy: -42.146 flat angles C4'-P-C4' energy: -48.570 flat angles P-C4'-P energy: -28.599 tors. eta vs tors. theta energy: -69.652 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: 4 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -722.282347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.282347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.282347 (E_RNA) where: Base-Base interactions energy: -501.385 where: short stacking energy: -212.588 Base-Backbone interact. energy: 0.262 local terms energy: -221.159370 where: bonds (distance) C4'-P energy: -38.491 bonds (distance) P-C4' energy: -42.217 flat angles C4'-P-C4' energy: -49.020 flat angles P-C4'-P energy: -29.620 tors. eta vs tors. theta energy: -61.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -687.137413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.137413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.137413 (E_RNA) where: Base-Base interactions energy: -462.278 where: short stacking energy: -195.845 Base-Backbone interact. energy: -0.448 local terms energy: -224.411726 where: bonds (distance) C4'-P energy: -39.270 bonds (distance) P-C4' energy: -43.347 flat angles C4'-P-C4' energy: -47.046 flat angles P-C4'-P energy: -31.153 tors. eta vs tors. theta energy: -63.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -667.469954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.469954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.469954 (E_RNA) where: Base-Base interactions energy: -452.757 where: short stacking energy: -203.225 Base-Backbone interact. energy: -0.622 local terms energy: -214.091452 where: bonds (distance) C4'-P energy: -40.510 bonds (distance) P-C4' energy: -44.013 flat angles C4'-P-C4' energy: -44.458 flat angles P-C4'-P energy: -24.162 tors. eta vs tors. theta energy: -60.948 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: 5, replica: 1 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -631.635859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.635859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.635859 (E_RNA) where: Base-Base interactions energy: -438.282 where: short stacking energy: -188.248 Base-Backbone interact. energy: -0.096 local terms energy: -193.258185 where: bonds (distance) C4'-P energy: -40.094 bonds (distance) P-C4' energy: -31.086 flat angles C4'-P-C4' energy: -38.244 flat angles P-C4'-P energy: -24.423 tors. eta vs tors. theta energy: -59.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -611.858501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.858501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.858501 (E_RNA) where: Base-Base interactions energy: -410.630 where: short stacking energy: -187.228 Base-Backbone interact. energy: -1.022 local terms energy: -200.206742 where: bonds (distance) C4'-P energy: -36.239 bonds (distance) P-C4' energy: -44.168 flat angles C4'-P-C4' energy: -43.364 flat angles P-C4'-P energy: -21.703 tors. eta vs tors. theta energy: -54.733 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: 6 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -528.371096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.371096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.371096 (E_RNA) where: Base-Base interactions energy: -345.425 where: short stacking energy: -158.500 Base-Backbone interact. energy: 1.596 local terms energy: -184.542286 where: bonds (distance) C4'-P energy: -25.765 bonds (distance) P-C4' energy: -38.946 flat angles C4'-P-C4' energy: -49.858 flat angles P-C4'-P energy: -23.747 tors. eta vs tors. theta energy: -46.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -200.130999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.130999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.130999 (E_RNA) where: Base-Base interactions energy: -73.573 where: short stacking energy: -54.415 Base-Backbone interact. energy: -0.260 local terms energy: -126.297907 where: bonds (distance) C4'-P energy: -35.948 bonds (distance) P-C4' energy: -36.951 flat angles C4'-P-C4' energy: -33.328 flat angles P-C4'-P energy: -19.359 tors. eta vs tors. theta energy: -0.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -188.398863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.398863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.398863 (E_RNA) where: Base-Base interactions energy: -75.384 where: short stacking energy: -73.878 Base-Backbone interact. energy: -0.354 local terms energy: -112.661640 where: bonds (distance) C4'-P energy: -39.713 bonds (distance) P-C4' energy: -37.213 flat angles C4'-P-C4' energy: -23.170 flat angles P-C4'-P energy: -12.260 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: 8 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -185.279972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.279972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.279972 (E_RNA) where: Base-Base interactions energy: -60.441 where: short stacking energy: -51.065 Base-Backbone interact. energy: -0.314 local terms energy: -124.524834 where: bonds (distance) C4'-P energy: -36.978 bonds (distance) P-C4' energy: -36.063 flat angles C4'-P-C4' energy: -16.414 flat angles P-C4'-P energy: -26.475 tors. eta vs tors. theta energy: -8.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -728.982404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.982404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.982404 (E_RNA) where: Base-Base interactions energy: -500.673 where: short stacking energy: -216.112 Base-Backbone interact. energy: -1.827 local terms energy: -226.482899 where: bonds (distance) C4'-P energy: -37.925 bonds (distance) P-C4' energy: -44.366 flat angles C4'-P-C4' energy: -46.058 flat angles P-C4'-P energy: -29.190 tors. eta vs tors. theta energy: -68.944 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: 4 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -704.975960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.975960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.975960 (E_RNA) where: Base-Base interactions energy: -491.083 where: short stacking energy: -202.146 Base-Backbone interact. energy: 4.681 local terms energy: -218.574053 where: bonds (distance) C4'-P energy: -44.147 bonds (distance) P-C4' energy: -41.097 flat angles C4'-P-C4' energy: -48.780 flat angles P-C4'-P energy: -23.194 tors. eta vs tors. theta energy: -61.356 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: 9 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -710.578957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.578957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.578957 (E_RNA) where: Base-Base interactions energy: -492.769 where: short stacking energy: -197.281 Base-Backbone interact. energy: -0.319 local terms energy: -217.490796 where: bonds (distance) C4'-P energy: -40.571 bonds (distance) P-C4' energy: -41.249 flat angles C4'-P-C4' energy: -46.084 flat angles P-C4'-P energy: -28.513 tors. eta vs tors. theta energy: -61.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -663.389820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.389820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.389820 (E_RNA) where: Base-Base interactions energy: -455.954 where: short stacking energy: -198.851 Base-Backbone interact. energy: 1.050 local terms energy: -208.485194 where: bonds (distance) C4'-P energy: -41.953 bonds (distance) P-C4' energy: -38.070 flat angles C4'-P-C4' energy: -43.577 flat angles P-C4'-P energy: -29.036 tors. eta vs tors. theta energy: -55.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -627.690176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.690176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.690176 (E_RNA) where: Base-Base interactions energy: -422.927 where: short stacking energy: -182.772 Base-Backbone interact. energy: -0.129 local terms energy: -204.633360 where: bonds (distance) C4'-P energy: -33.215 bonds (distance) P-C4' energy: -37.858 flat angles C4'-P-C4' energy: -46.666 flat angles P-C4'-P energy: -26.276 tors. eta vs tors. theta energy: -60.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -625.245038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.245038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.245038 (E_RNA) where: Base-Base interactions energy: -434.015 where: short stacking energy: -193.932 Base-Backbone interact. energy: -0.034 local terms energy: -191.196166 where: bonds (distance) C4'-P energy: -29.007 bonds (distance) P-C4' energy: -35.827 flat angles C4'-P-C4' energy: -40.436 flat angles P-C4'-P energy: -27.643 tors. eta vs tors. theta energy: -58.282 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: 7, replica: 6 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -524.587832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.587832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.587832 (E_RNA) where: Base-Base interactions energy: -354.967 where: short stacking energy: -165.732 Base-Backbone interact. energy: 0.984 local terms energy: -170.604947 where: bonds (distance) C4'-P energy: -32.751 bonds (distance) P-C4' energy: -39.265 flat angles C4'-P-C4' energy: -41.554 flat angles P-C4'-P energy: -11.345 tors. eta vs tors. theta energy: -45.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -212.135750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.135750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.135750 (E_RNA) where: Base-Base interactions energy: -83.921 where: short stacking energy: -67.222 Base-Backbone interact. energy: 1.108 local terms energy: -129.322600 where: bonds (distance) C4'-P energy: -41.017 bonds (distance) P-C4' energy: -41.051 flat angles C4'-P-C4' energy: -31.683 flat angles P-C4'-P energy: -11.621 tors. eta vs tors. theta energy: -3.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -196.895360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.895360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.895360 (E_RNA) where: Base-Base interactions energy: -71.367 where: short stacking energy: -62.584 Base-Backbone interact. energy: -0.607 local terms energy: -124.921910 where: bonds (distance) C4'-P energy: -30.431 bonds (distance) P-C4' energy: -36.960 flat angles C4'-P-C4' energy: -35.130 flat angles P-C4'-P energy: -17.433 tors. eta vs tors. theta energy: -4.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -190.945307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.945307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.945307 (E_RNA) where: Base-Base interactions energy: -64.215 where: short stacking energy: -56.608 Base-Backbone interact. energy: -0.694 local terms energy: -126.036297 where: bonds (distance) C4'-P energy: -29.513 bonds (distance) P-C4' energy: -46.681 flat angles C4'-P-C4' energy: -29.867 flat angles P-C4'-P energy: -14.872 tors. eta vs tors. theta energy: -5.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -727.720050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.720050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.720050 (E_RNA) where: Base-Base interactions energy: -499.076 where: short stacking energy: -214.390 Base-Backbone interact. energy: 0.260 local terms energy: -228.904149 where: bonds (distance) C4'-P energy: -38.563 bonds (distance) P-C4' energy: -42.102 flat angles C4'-P-C4' energy: -49.234 flat angles P-C4'-P energy: -33.250 tors. eta vs tors. theta energy: -65.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -701.859301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.859301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.859301 (E_RNA) where: Base-Base interactions energy: -486.676 where: short stacking energy: -207.754 Base-Backbone interact. energy: 2.220 local terms energy: -217.402409 where: bonds (distance) C4'-P energy: -28.916 bonds (distance) P-C4' energy: -44.063 flat angles C4'-P-C4' energy: -41.135 flat angles P-C4'-P energy: -38.753 tors. eta vs tors. theta energy: -64.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -692.009540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.009540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.009540 (E_RNA) where: Base-Base interactions energy: -477.103 where: short stacking energy: -207.416 Base-Backbone interact. energy: -0.340 local terms energy: -214.566977 where: bonds (distance) C4'-P energy: -36.051 bonds (distance) P-C4' energy: -43.824 flat angles C4'-P-C4' energy: -45.122 flat angles P-C4'-P energy: -29.418 tors. eta vs tors. theta energy: -60.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -653.120456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.120456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.120456 (E_RNA) where: Base-Base interactions energy: -442.864 where: short stacking energy: -185.471 Base-Backbone interact. energy: -0.277 local terms energy: -209.979485 where: bonds (distance) C4'-P energy: -36.987 bonds (distance) P-C4' energy: -42.820 flat angles C4'-P-C4' energy: -42.377 flat angles P-C4'-P energy: -27.704 tors. eta vs tors. theta energy: -60.093 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: 10 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -634.793803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.793803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.793803 (E_RNA) where: Base-Base interactions energy: -433.687 where: short stacking energy: -191.221 Base-Backbone interact. energy: -0.247 local terms energy: -200.859633 where: bonds (distance) C4'-P energy: -34.434 bonds (distance) P-C4' energy: -38.076 flat angles C4'-P-C4' energy: -42.473 flat angles P-C4'-P energy: -30.769 tors. eta vs tors. theta energy: -55.107 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: 471 Temperature: 1.150000 Total energy: -618.036980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.036980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.036980 (E_RNA) where: Base-Base interactions energy: -410.313 where: short stacking energy: -172.589 Base-Backbone interact. energy: -0.857 local terms energy: -206.866999 where: bonds (distance) C4'-P energy: -42.370 bonds (distance) P-C4' energy: -40.872 flat angles C4'-P-C4' energy: -43.362 flat angles P-C4'-P energy: -30.608 tors. eta vs tors. theta energy: -49.654 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: 471 Temperature: 1.200000 Total energy: -538.496093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.496093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.496093 (E_RNA) where: Base-Base interactions energy: -359.992 where: short stacking energy: -154.943 Base-Backbone interact. energy: -1.175 local terms energy: -177.329722 where: bonds (distance) C4'-P energy: -37.941 bonds (distance) P-C4' energy: -34.643 flat angles C4'-P-C4' energy: -39.919 flat angles P-C4'-P energy: -24.351 tors. eta vs tors. theta energy: -40.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -257.505022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.505022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.505022 (E_RNA) where: Base-Base interactions energy: -135.039 where: short stacking energy: -75.796 Base-Backbone interact. energy: -0.727 local terms energy: -121.739667 where: bonds (distance) C4'-P energy: -35.546 bonds (distance) P-C4' energy: -30.167 flat angles C4'-P-C4' energy: -35.729 flat angles P-C4'-P energy: -14.720 tors. eta vs tors. theta energy: -5.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -190.667129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.667129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.667129 (E_RNA) where: Base-Base interactions energy: -60.372 where: short stacking energy: -53.775 Base-Backbone interact. energy: -0.305 local terms energy: -129.990783 where: bonds (distance) C4'-P energy: -40.184 bonds (distance) P-C4' energy: -30.959 flat angles C4'-P-C4' energy: -31.259 flat angles P-C4'-P energy: -23.093 tors. eta vs tors. theta energy: -4.496 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: 7 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -179.064888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.064888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.064888 (E_RNA) where: Base-Base interactions energy: -72.560 where: short stacking energy: -65.896 Base-Backbone interact. energy: -1.017 local terms energy: -105.487876 where: bonds (distance) C4'-P energy: -31.826 bonds (distance) P-C4' energy: -37.923 flat angles C4'-P-C4' energy: -35.330 flat angles P-C4'-P energy: -6.744 tors. eta vs tors. theta energy: 6.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -737.122352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.122352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.122352 (E_RNA) where: Base-Base interactions energy: -506.257 where: short stacking energy: -206.849 Base-Backbone interact. energy: -0.805 local terms energy: -230.060602 where: bonds (distance) C4'-P energy: -40.042 bonds (distance) P-C4' energy: -49.279 flat angles C4'-P-C4' energy: -48.216 flat angles P-C4'-P energy: -29.133 tors. eta vs tors. theta energy: -63.390 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: 9 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -691.473576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.473576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.473576 (E_RNA) where: Base-Base interactions energy: -485.707 where: short stacking energy: -215.921 Base-Backbone interact. energy: -0.195 local terms energy: -205.571596 where: bonds (distance) C4'-P energy: -31.603 bonds (distance) P-C4' energy: -36.071 flat angles C4'-P-C4' energy: -45.806 flat angles P-C4'-P energy: -29.858 tors. eta vs tors. theta energy: -62.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -681.327460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.327460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.327460 (E_RNA) where: Base-Base interactions energy: -454.446 where: short stacking energy: -200.455 Base-Backbone interact. energy: 1.622 local terms energy: -228.504200 where: bonds (distance) C4'-P energy: -42.105 bonds (distance) P-C4' energy: -44.896 flat angles C4'-P-C4' energy: -48.189 flat angles P-C4'-P energy: -29.924 tors. eta vs tors. theta energy: -63.389 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: 3 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -654.799876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.799876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.799876 (E_RNA) where: Base-Base interactions energy: -441.001 where: short stacking energy: -200.256 Base-Backbone interact. energy: -0.658 local terms energy: -213.141351 where: bonds (distance) C4'-P energy: -36.497 bonds (distance) P-C4' energy: -43.299 flat angles C4'-P-C4' energy: -48.604 flat angles P-C4'-P energy: -26.208 tors. eta vs tors. theta energy: -58.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -633.156659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.156659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.156659 (E_RNA) where: Base-Base interactions energy: -426.128 where: short stacking energy: -183.362 Base-Backbone interact. energy: -0.113 local terms energy: -206.915955 where: bonds (distance) C4'-P energy: -36.998 bonds (distance) P-C4' energy: -38.359 flat angles C4'-P-C4' energy: -45.061 flat angles P-C4'-P energy: -27.573 tors. eta vs tors. theta energy: -58.925 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: 1 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -623.545642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.545642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.545642 (E_RNA) where: Base-Base interactions energy: -418.208 where: short stacking energy: -180.171 Base-Backbone interact. energy: -0.047 local terms energy: -205.290809 where: bonds (distance) C4'-P energy: -33.665 bonds (distance) P-C4' energy: -44.076 flat angles C4'-P-C4' energy: -46.828 flat angles P-C4'-P energy: -27.642 tors. eta vs tors. theta energy: -53.080 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: 7, replica: 6 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -521.491445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.491445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.491445 (E_RNA) where: Base-Base interactions energy: -335.993 where: short stacking energy: -149.800 Base-Backbone interact. energy: 0.330 local terms energy: -185.828693 where: bonds (distance) C4'-P energy: -34.699 bonds (distance) P-C4' energy: -45.212 flat angles C4'-P-C4' energy: -38.290 flat angles P-C4'-P energy: -29.502 tors. eta vs tors. theta energy: -38.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -292.888152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.888152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.888152 (E_RNA) where: Base-Base interactions energy: -150.142 where: short stacking energy: -99.983 Base-Backbone interact. energy: -1.630 local terms energy: -141.116198 where: bonds (distance) C4'-P energy: -38.429 bonds (distance) P-C4' energy: -33.277 flat angles C4'-P-C4' energy: -31.921 flat angles P-C4'-P energy: -27.859 tors. eta vs tors. theta energy: -9.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -192.280176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.280176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.280176 (E_RNA) where: Base-Base interactions energy: -74.945 where: short stacking energy: -69.058 Base-Backbone interact. energy: 3.304 local terms energy: -120.638616 where: bonds (distance) C4'-P energy: -36.611 bonds (distance) P-C4' energy: -40.546 flat angles C4'-P-C4' energy: -30.381 flat angles P-C4'-P energy: -7.517 tors. eta vs tors. theta energy: -5.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -183.667694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.667694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.667694 (E_RNA) where: Base-Base interactions energy: -81.463 where: short stacking energy: -72.411 Base-Backbone interact. energy: -0.200 local terms energy: -102.004563 where: bonds (distance) C4'-P energy: -35.615 bonds (distance) P-C4' energy: -29.895 flat angles C4'-P-C4' energy: -23.835 flat angles P-C4'-P energy: -7.128 tors. eta vs tors. theta energy: -5.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -733.383114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.383114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.383114 (E_RNA) where: Base-Base interactions energy: -500.828 where: short stacking energy: -207.232 Base-Backbone interact. energy: -0.740 local terms energy: -231.815009 where: bonds (distance) C4'-P energy: -43.457 bonds (distance) P-C4' energy: -45.485 flat angles C4'-P-C4' energy: -50.624 flat angles P-C4'-P energy: -28.517 tors. eta vs tors. theta energy: -63.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -694.779467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.779467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.779467 (E_RNA) where: Base-Base interactions energy: -466.360 where: short stacking energy: -199.397 Base-Backbone interact. energy: -0.478 local terms energy: -227.942074 where: bonds (distance) C4'-P energy: -40.868 bonds (distance) P-C4' energy: -41.769 flat angles C4'-P-C4' energy: -46.879 flat angles P-C4'-P energy: -37.141 tors. eta vs tors. theta energy: -61.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -693.075345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.075345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.075345 (E_RNA) where: Base-Base interactions energy: -476.164 where: short stacking energy: -200.174 Base-Backbone interact. energy: -0.135 local terms energy: -216.776575 where: bonds (distance) C4'-P energy: -36.110 bonds (distance) P-C4' energy: -40.768 flat angles C4'-P-C4' energy: -46.859 flat angles P-C4'-P energy: -28.895 tors. eta vs tors. theta energy: -64.145 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: 10 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -637.765967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.765967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.765967 (E_RNA) where: Base-Base interactions energy: -443.007 where: short stacking energy: -200.001 Base-Backbone interact. energy: -0.332 local terms energy: -194.427384 where: bonds (distance) C4'-P energy: -31.920 bonds (distance) P-C4' energy: -29.648 flat angles C4'-P-C4' energy: -46.408 flat angles P-C4'-P energy: -27.701 tors. eta vs tors. theta energy: -58.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -630.213677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.213677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.213677 (E_RNA) where: Base-Base interactions energy: -415.285 where: short stacking energy: -182.345 Base-Backbone interact. energy: -0.229 local terms energy: -214.700208 where: bonds (distance) C4'-P energy: -37.497 bonds (distance) P-C4' energy: -40.123 flat angles C4'-P-C4' energy: -44.429 flat angles P-C4'-P energy: -30.030 tors. eta vs tors. theta energy: -62.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -613.146655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.146655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.146655 (E_RNA) where: Base-Base interactions energy: -414.582 where: short stacking energy: -182.795 Base-Backbone interact. energy: -0.068 local terms energy: -198.497287 where: bonds (distance) C4'-P energy: -38.591 bonds (distance) P-C4' energy: -37.673 flat angles C4'-P-C4' energy: -42.525 flat angles P-C4'-P energy: -29.357 tors. eta vs tors. theta energy: -50.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -499.857554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.857554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.857554 (E_RNA) where: Base-Base interactions energy: -311.837 where: short stacking energy: -139.700 Base-Backbone interact. energy: -0.567 local terms energy: -187.453194 where: bonds (distance) C4'-P energy: -41.398 bonds (distance) P-C4' energy: -43.383 flat angles C4'-P-C4' energy: -40.393 flat angles P-C4'-P energy: -27.325 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: 8 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -277.623976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.623976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.623976 (E_RNA) where: Base-Base interactions energy: -157.941 where: short stacking energy: -86.442 Base-Backbone interact. energy: 0.049 local terms energy: -119.731993 where: bonds (distance) C4'-P energy: -23.198 bonds (distance) P-C4' energy: -32.793 flat angles C4'-P-C4' energy: -35.935 flat angles P-C4'-P energy: -17.556 tors. eta vs tors. theta energy: -10.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -182.034978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.034978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.034978 (E_RNA) where: Base-Base interactions energy: -58.249 where: short stacking energy: -44.501 Base-Backbone interact. energy: 1.709 local terms energy: -125.494607 where: bonds (distance) C4'-P energy: -29.256 bonds (distance) P-C4' energy: -38.083 flat angles C4'-P-C4' energy: -32.012 flat angles P-C4'-P energy: -26.512 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: 7 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -176.602091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.602091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.602091 (E_RNA) where: Base-Base interactions energy: -59.980 where: short stacking energy: -37.190 Base-Backbone interact. energy: 1.231 local terms energy: -117.852772 where: bonds (distance) C4'-P energy: -33.476 bonds (distance) P-C4' energy: -39.355 flat angles C4'-P-C4' energy: -32.628 flat angles P-C4'-P energy: -22.020 tors. eta vs tors. theta energy: 9.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -738.080765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.080765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.080765 (E_RNA) where: Base-Base interactions energy: -506.301 where: short stacking energy: -201.294 Base-Backbone interact. energy: -0.916 local terms energy: -230.863479 where: bonds (distance) C4'-P energy: -41.738 bonds (distance) P-C4' energy: -37.210 flat angles C4'-P-C4' energy: -49.666 flat angles P-C4'-P energy: -35.652 tors. eta vs tors. theta energy: -66.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -692.152359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.152359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.152359 (E_RNA) where: Base-Base interactions energy: -474.000 where: short stacking energy: -204.033 Base-Backbone interact. energy: 1.327 local terms energy: -219.479464 where: bonds (distance) C4'-P energy: -41.323 bonds (distance) P-C4' energy: -41.331 flat angles C4'-P-C4' energy: -43.437 flat angles P-C4'-P energy: -33.173 tors. eta vs tors. theta energy: -60.216 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: 9 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -679.916388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.916388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.916388 (E_RNA) where: Base-Base interactions energy: -471.491 where: short stacking energy: -204.039 Base-Backbone interact. energy: -0.042 local terms energy: -208.383102 where: bonds (distance) C4'-P energy: -32.347 bonds (distance) P-C4' energy: -37.230 flat angles C4'-P-C4' energy: -43.889 flat angles P-C4'-P energy: -32.168 tors. eta vs tors. theta energy: -62.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -618.707508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.707508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.707508 (E_RNA) where: Base-Base interactions energy: -418.364 where: short stacking energy: -175.397 Base-Backbone interact. energy: -0.231 local terms energy: -200.112329 where: bonds (distance) C4'-P energy: -40.989 bonds (distance) P-C4' energy: -39.515 flat angles C4'-P-C4' energy: -39.901 flat angles P-C4'-P energy: -31.765 tors. eta vs tors. theta energy: -47.943 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: 3 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -649.352871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.352871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.352871 (E_RNA) where: Base-Base interactions energy: -461.776 where: short stacking energy: -190.463 Base-Backbone interact. energy: -0.089 local terms energy: -187.488253 where: bonds (distance) C4'-P energy: -33.548 bonds (distance) P-C4' energy: -27.996 flat angles C4'-P-C4' energy: -45.557 flat angles P-C4'-P energy: -23.266 tors. eta vs tors. theta energy: -57.121 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: 1 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -606.610040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.610040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.610040 (E_RNA) where: Base-Base interactions energy: -419.657 where: short stacking energy: -178.311 Base-Backbone interact. energy: -2.263 local terms energy: -184.689766 where: bonds (distance) C4'-P energy: -29.607 bonds (distance) P-C4' energy: -38.300 flat angles C4'-P-C4' energy: -42.774 flat angles P-C4'-P energy: -26.795 tors. eta vs tors. theta energy: -47.214 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: 7, replica: 6 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -493.769410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.769410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.769410 (E_RNA) where: Base-Base interactions energy: -320.006 where: short stacking energy: -135.538 Base-Backbone interact. energy: -1.553 local terms energy: -172.209994 where: bonds (distance) C4'-P energy: -30.768 bonds (distance) P-C4' energy: -32.767 flat angles C4'-P-C4' energy: -37.810 flat angles P-C4'-P energy: -34.345 tors. eta vs tors. theta energy: -36.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -280.272075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.272075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.272075 (E_RNA) where: Base-Base interactions energy: -137.943 where: short stacking energy: -90.234 Base-Backbone interact. energy: 0.158 local terms energy: -142.487546 where: bonds (distance) C4'-P energy: -36.447 bonds (distance) P-C4' energy: -34.292 flat angles C4'-P-C4' energy: -34.407 flat angles P-C4'-P energy: -18.731 tors. eta vs tors. theta energy: -18.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -208.011077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.011077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.011077 (E_RNA) where: Base-Base interactions energy: -83.000 where: short stacking energy: -53.188 Base-Backbone interact. energy: -0.283 local terms energy: -124.727903 where: bonds (distance) C4'-P energy: -38.505 bonds (distance) P-C4' energy: -41.076 flat angles C4'-P-C4' energy: -30.410 flat angles P-C4'-P energy: -15.774 tors. eta vs tors. theta energy: 1.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -202.990370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.990370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.990370 (E_RNA) where: Base-Base interactions energy: -72.614 where: short stacking energy: -63.857 Base-Backbone interact. energy: -0.301 local terms energy: -130.076142 where: bonds (distance) C4'-P energy: -38.594 bonds (distance) P-C4' energy: -40.045 flat angles C4'-P-C4' energy: -23.963 flat angles P-C4'-P energy: -18.225 tors. eta vs tors. theta energy: -9.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -738.674822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.674822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.674822 (E_RNA) where: Base-Base interactions energy: -508.083 where: short stacking energy: -218.971 Base-Backbone interact. energy: -1.155 local terms energy: -229.436629 where: bonds (distance) C4'-P energy: -42.034 bonds (distance) P-C4' energy: -41.056 flat angles C4'-P-C4' energy: -45.077 flat angles P-C4'-P energy: -32.962 tors. eta vs tors. theta energy: -68.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -704.640667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.640667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.640667 (E_RNA) where: Base-Base interactions energy: -476.504 where: short stacking energy: -213.488 Base-Backbone interact. energy: -1.143 local terms energy: -226.993633 where: bonds (distance) C4'-P energy: -43.717 bonds (distance) P-C4' energy: -44.901 flat angles C4'-P-C4' energy: -45.821 flat angles P-C4'-P energy: -31.938 tors. eta vs tors. theta energy: -60.617 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: 4 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -698.385195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.385195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.385195 (E_RNA) where: Base-Base interactions energy: -485.546 where: short stacking energy: -216.493 Base-Backbone interact. energy: -0.081 local terms energy: -212.758393 where: bonds (distance) C4'-P energy: -32.672 bonds (distance) P-C4' energy: -41.772 flat angles C4'-P-C4' energy: -45.026 flat angles P-C4'-P energy: -35.241 tors. eta vs tors. theta energy: -58.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -660.368614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.368614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.368614 (E_RNA) where: Base-Base interactions energy: -458.005 where: short stacking energy: -187.183 Base-Backbone interact. energy: -0.010 local terms energy: -202.353890 where: bonds (distance) C4'-P energy: -35.589 bonds (distance) P-C4' energy: -36.814 flat angles C4'-P-C4' energy: -43.459 flat angles P-C4'-P energy: -30.207 tors. eta vs tors. theta energy: -56.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -634.542776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.542776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.542776 (E_RNA) where: Base-Base interactions energy: -437.338 where: short stacking energy: -190.212 Base-Backbone interact. energy: -0.250 local terms energy: -196.954589 where: bonds (distance) C4'-P energy: -39.028 bonds (distance) P-C4' energy: -29.274 flat angles C4'-P-C4' energy: -41.377 flat angles P-C4'-P energy: -28.952 tors. eta vs tors. theta energy: -58.324 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: 1 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -603.473047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.473047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.473047 (E_RNA) where: Base-Base interactions energy: -396.314 where: short stacking energy: -161.916 Base-Backbone interact. energy: -0.625 local terms energy: -206.534133 where: bonds (distance) C4'-P energy: -41.343 bonds (distance) P-C4' energy: -38.079 flat angles C4'-P-C4' energy: -48.787 flat angles P-C4'-P energy: -29.157 tors. eta vs tors. theta energy: -49.169 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: 6 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -518.937251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.937251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.937251 (E_RNA) where: Base-Base interactions energy: -342.862 where: short stacking energy: -146.232 Base-Backbone interact. energy: 1.976 local terms energy: -178.050674 where: bonds (distance) C4'-P energy: -33.223 bonds (distance) P-C4' energy: -34.686 flat angles C4'-P-C4' energy: -37.016 flat angles P-C4'-P energy: -28.090 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: 8, replica: 8 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -270.057704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.057704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.057704 (E_RNA) where: Base-Base interactions energy: -141.311 where: short stacking energy: -78.099 Base-Backbone interact. energy: -0.690 local terms energy: -128.056107 where: bonds (distance) C4'-P energy: -39.654 bonds (distance) P-C4' energy: -35.617 flat angles C4'-P-C4' energy: -36.944 flat angles P-C4'-P energy: -15.575 tors. eta vs tors. theta energy: -0.267 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: 7 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -208.329610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.329610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.329610 (E_RNA) where: Base-Base interactions energy: -91.026 where: short stacking energy: -62.103 Base-Backbone interact. energy: 3.804 local terms energy: -121.107518 where: bonds (distance) C4'-P energy: -30.641 bonds (distance) P-C4' energy: -42.208 flat angles C4'-P-C4' energy: -29.787 flat angles P-C4'-P energy: -11.697 tors. eta vs tors. theta energy: -6.774 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: 2 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -191.688249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.688249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.688249 (E_RNA) where: Base-Base interactions energy: -78.283 where: short stacking energy: -53.823 Base-Backbone interact. energy: 0.832 local terms energy: -114.237794 where: bonds (distance) C4'-P energy: -32.507 bonds (distance) P-C4' energy: -30.768 flat angles C4'-P-C4' energy: -37.322 flat angles P-C4'-P energy: -23.385 tors. eta vs tors. theta energy: 9.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -737.739247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.739247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.739247 (E_RNA) where: Base-Base interactions energy: -503.894 where: short stacking energy: -221.951 Base-Backbone interact. energy: -1.506 local terms energy: -232.338732 where: bonds (distance) C4'-P energy: -38.748 bonds (distance) P-C4' energy: -44.981 flat angles C4'-P-C4' energy: -42.355 flat angles P-C4'-P energy: -37.206 tors. eta vs tors. theta energy: -69.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -718.557694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.557694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.557694 (E_RNA) where: Base-Base interactions energy: -491.711 where: short stacking energy: -205.995 Base-Backbone interact. energy: -0.050 local terms energy: -226.796589 where: bonds (distance) C4'-P energy: -42.128 bonds (distance) P-C4' energy: -39.058 flat angles C4'-P-C4' energy: -44.763 flat angles P-C4'-P energy: -33.077 tors. eta vs tors. theta energy: -67.772 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: 3 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -665.824765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.824765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.824765 (E_RNA) where: Base-Base interactions energy: -458.648 where: short stacking energy: -197.547 Base-Backbone interact. energy: -0.331 local terms energy: -206.845619 where: bonds (distance) C4'-P energy: -40.033 bonds (distance) P-C4' energy: -35.352 flat angles C4'-P-C4' energy: -50.456 flat angles P-C4'-P energy: -27.237 tors. eta vs tors. theta energy: -53.767 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: 476 Temperature: 1.050000 Total energy: -669.505466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.505466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.505466 (E_RNA) where: Base-Base interactions energy: -460.688 where: short stacking energy: -207.660 Base-Backbone interact. energy: -0.994 local terms energy: -207.822819 where: bonds (distance) C4'-P energy: -34.760 bonds (distance) P-C4' energy: -38.249 flat angles C4'-P-C4' energy: -45.050 flat angles P-C4'-P energy: -28.151 tors. eta vs tors. theta energy: -61.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -637.749720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.749720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.749720 (E_RNA) where: Base-Base interactions energy: -433.119 where: short stacking energy: -194.292 Base-Backbone interact. energy: -0.391 local terms energy: -204.240260 where: bonds (distance) C4'-P energy: -36.956 bonds (distance) P-C4' energy: -38.468 flat angles C4'-P-C4' energy: -37.075 flat angles P-C4'-P energy: -33.666 tors. eta vs tors. theta energy: -58.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -580.283965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.283965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.283965 (E_RNA) where: Base-Base interactions energy: -405.051 where: short stacking energy: -173.148 Base-Backbone interact. energy: -0.274 local terms energy: -174.958203 where: bonds (distance) C4'-P energy: -40.198 bonds (distance) P-C4' energy: -36.007 flat angles C4'-P-C4' energy: -25.573 flat angles P-C4'-P energy: -22.807 tors. eta vs tors. theta energy: -50.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -511.798081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.798081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.798081 (E_RNA) where: Base-Base interactions energy: -341.103 where: short stacking energy: -149.877 Base-Backbone interact. energy: -0.200 local terms energy: -170.495016 where: bonds (distance) C4'-P energy: -39.667 bonds (distance) P-C4' energy: -32.046 flat angles C4'-P-C4' energy: -34.049 flat angles P-C4'-P energy: -25.166 tors. eta vs tors. theta energy: -39.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -315.368263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.368263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.368263 (E_RNA) where: Base-Base interactions energy: -170.461 where: short stacking energy: -91.216 Base-Backbone interact. energy: 0.195 local terms energy: -145.102696 where: bonds (distance) C4'-P energy: -29.883 bonds (distance) P-C4' energy: -44.322 flat angles C4'-P-C4' energy: -36.736 flat angles P-C4'-P energy: -20.339 tors. eta vs tors. theta energy: -13.822 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: 2 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -189.582242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.582242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.582242 (E_RNA) where: Base-Base interactions energy: -57.342 where: short stacking energy: -51.192 Base-Backbone interact. energy: 0.244 local terms energy: -132.483530 where: bonds (distance) C4'-P energy: -33.375 bonds (distance) P-C4' energy: -40.044 flat angles C4'-P-C4' energy: -33.880 flat angles P-C4'-P energy: -22.654 tors. eta vs tors. theta energy: -2.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -175.181641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.181641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.181641 (E_RNA) where: Base-Base interactions energy: -65.957 where: short stacking energy: -61.600 Base-Backbone interact. energy: -0.637 local terms energy: -108.587091 where: bonds (distance) C4'-P energy: -31.169 bonds (distance) P-C4' energy: -35.674 flat angles C4'-P-C4' energy: -31.448 flat angles P-C4'-P energy: -16.706 tors. eta vs tors. theta energy: 6.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -742.263382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.263382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.263382 (E_RNA) where: Base-Base interactions energy: -503.597 where: short stacking energy: -223.452 Base-Backbone interact. energy: -0.948 local terms energy: -237.718428 where: bonds (distance) C4'-P energy: -41.340 bonds (distance) P-C4' energy: -40.310 flat angles C4'-P-C4' energy: -46.664 flat angles P-C4'-P energy: -37.898 tors. eta vs tors. theta energy: -71.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -709.319656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.319656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.319656 (E_RNA) where: Base-Base interactions energy: -494.295 where: short stacking energy: -207.495 Base-Backbone interact. energy: -0.996 local terms energy: -214.029025 where: bonds (distance) C4'-P energy: -33.536 bonds (distance) P-C4' energy: -38.915 flat angles C4'-P-C4' energy: -43.436 flat angles P-C4'-P energy: -34.586 tors. eta vs tors. theta energy: -63.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -673.684004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.684004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.684004 (E_RNA) where: Base-Base interactions energy: -449.756 where: short stacking energy: -207.514 Base-Backbone interact. energy: -1.910 local terms energy: -222.017410 where: bonds (distance) C4'-P energy: -46.008 bonds (distance) P-C4' energy: -35.831 flat angles C4'-P-C4' energy: -47.716 flat angles P-C4'-P energy: -31.545 tors. eta vs tors. theta energy: -60.918 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: 4 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -666.066579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.066579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.066579 (E_RNA) where: Base-Base interactions energy: -460.022 where: short stacking energy: -194.640 Base-Backbone interact. energy: -0.424 local terms energy: -205.620754 where: bonds (distance) C4'-P energy: -38.943 bonds (distance) P-C4' energy: -39.279 flat angles C4'-P-C4' energy: -46.172 flat angles P-C4'-P energy: -25.722 tors. eta vs tors. theta energy: -55.505 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: 10 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -632.225144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.225144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.225144 (E_RNA) where: Base-Base interactions energy: -443.459 where: short stacking energy: -196.018 Base-Backbone interact. energy: -0.820 local terms energy: -187.946103 where: bonds (distance) C4'-P energy: -31.726 bonds (distance) P-C4' energy: -37.413 flat angles C4'-P-C4' energy: -40.703 flat angles P-C4'-P energy: -21.829 tors. eta vs tors. theta energy: -56.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -575.048937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.048937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.048937 (E_RNA) where: Base-Base interactions energy: -400.061 where: short stacking energy: -171.470 Base-Backbone interact. energy: -0.275 local terms energy: -174.712785 where: bonds (distance) C4'-P energy: -32.427 bonds (distance) P-C4' energy: -30.957 flat angles C4'-P-C4' energy: -35.863 flat angles P-C4'-P energy: -23.116 tors. eta vs tors. theta energy: -52.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -498.998197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.998197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.998197 (E_RNA) where: Base-Base interactions energy: -328.870 where: short stacking energy: -134.846 Base-Backbone interact. energy: 0.030 local terms energy: -170.157644 where: bonds (distance) C4'-P energy: -37.296 bonds (distance) P-C4' energy: -36.757 flat angles C4'-P-C4' energy: -32.973 flat angles P-C4'-P energy: -25.705 tors. eta vs tors. theta energy: -37.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -206.263001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.263001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.263001 (E_RNA) where: Base-Base interactions energy: -74.959 where: short stacking energy: -69.166 Base-Backbone interact. energy: 0.826 local terms energy: -132.129734 where: bonds (distance) C4'-P energy: -37.241 bonds (distance) P-C4' energy: -34.120 flat angles C4'-P-C4' energy: -32.814 flat angles P-C4'-P energy: -21.628 tors. eta vs tors. theta energy: -6.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -273.430373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.430373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.430373 (E_RNA) where: Base-Base interactions energy: -142.323 where: short stacking energy: -80.619 Base-Backbone interact. energy: -1.177 local terms energy: -129.930599 where: bonds (distance) C4'-P energy: -26.709 bonds (distance) P-C4' energy: -34.300 flat angles C4'-P-C4' energy: -30.572 flat angles P-C4'-P energy: -21.979 tors. eta vs tors. theta energy: -16.371 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: 7 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -185.257666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.257666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.257666 (E_RNA) where: Base-Base interactions energy: -53.530 where: short stacking energy: -53.530 Base-Backbone interact. energy: -0.516 local terms energy: -131.212187 where: bonds (distance) C4'-P energy: -35.551 bonds (distance) P-C4' energy: -38.368 flat angles C4'-P-C4' energy: -31.304 flat angles P-C4'-P energy: -19.289 tors. eta vs tors. theta energy: -6.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -722.918014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.918014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.918014 (E_RNA) where: Base-Base interactions energy: -495.316 where: short stacking energy: -216.271 Base-Backbone interact. energy: -1.178 local terms energy: -226.424302 where: bonds (distance) C4'-P energy: -40.636 bonds (distance) P-C4' energy: -35.396 flat angles C4'-P-C4' energy: -47.421 flat angles P-C4'-P energy: -38.073 tors. eta vs tors. theta energy: -64.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -701.794315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.794315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.794315 (E_RNA) where: Base-Base interactions energy: -487.054 where: short stacking energy: -200.141 Base-Backbone interact. energy: -0.016 local terms energy: -214.723667 where: bonds (distance) C4'-P energy: -40.393 bonds (distance) P-C4' energy: -33.035 flat angles C4'-P-C4' energy: -44.214 flat angles P-C4'-P energy: -33.595 tors. eta vs tors. theta energy: -63.487 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: 4 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -666.289363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.289363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.289363 (E_RNA) where: Base-Base interactions energy: -456.098 where: short stacking energy: -179.205 Base-Backbone interact. energy: 2.321 local terms energy: -212.512304 where: bonds (distance) C4'-P energy: -38.214 bonds (distance) P-C4' energy: -37.884 flat angles C4'-P-C4' energy: -48.520 flat angles P-C4'-P energy: -30.107 tors. eta vs tors. theta energy: -57.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -678.661952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.661952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.661952 (E_RNA) where: Base-Base interactions energy: -463.530 where: short stacking energy: -201.385 Base-Backbone interact. energy: -0.095 local terms energy: -215.036648 where: bonds (distance) C4'-P energy: -48.257 bonds (distance) P-C4' energy: -39.640 flat angles C4'-P-C4' energy: -41.035 flat angles P-C4'-P energy: -22.499 tors. eta vs tors. theta energy: -63.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -622.929183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.929183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.929183 (E_RNA) where: Base-Base interactions energy: -443.182 where: short stacking energy: -196.780 Base-Backbone interact. energy: -0.193 local terms energy: -179.554148 where: bonds (distance) C4'-P energy: -32.854 bonds (distance) P-C4' energy: -23.743 flat angles C4'-P-C4' energy: -44.242 flat angles P-C4'-P energy: -28.019 tors. eta vs tors. theta energy: -50.696 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: 6, replica: 1 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -584.518386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.518386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.518386 (E_RNA) where: Base-Base interactions energy: -410.624 where: short stacking energy: -180.912 Base-Backbone interact. energy: 0.236 local terms energy: -174.130324 where: bonds (distance) C4'-P energy: -34.590 bonds (distance) P-C4' energy: -37.337 flat angles C4'-P-C4' energy: -32.939 flat angles P-C4'-P energy: -19.377 tors. eta vs tors. theta energy: -49.887 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: 7, replica: 6 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -530.496510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.496510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.496510 (E_RNA) where: Base-Base interactions energy: -344.653 where: short stacking energy: -152.606 Base-Backbone interact. energy: -1.425 local terms energy: -184.417683 where: bonds (distance) C4'-P energy: -33.891 bonds (distance) P-C4' energy: -38.086 flat angles C4'-P-C4' energy: -41.037 flat angles P-C4'-P energy: -30.673 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: 8, replica: 2 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -203.024933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.024933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.024933 (E_RNA) where: Base-Base interactions energy: -64.919 where: short stacking energy: -51.112 Base-Backbone interact. energy: -0.767 local terms energy: -137.338835 where: bonds (distance) C4'-P energy: -43.926 bonds (distance) P-C4' energy: -38.075 flat angles C4'-P-C4' energy: -32.008 flat angles P-C4'-P energy: -19.977 tors. eta vs tors. theta energy: -3.352 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: 8 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -288.501811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.501811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.501811 (E_RNA) where: Base-Base interactions energy: -156.394 where: short stacking energy: -99.038 Base-Backbone interact. energy: -0.447 local terms energy: -131.660271 where: bonds (distance) C4'-P energy: -24.038 bonds (distance) P-C4' energy: -35.004 flat angles C4'-P-C4' energy: -38.948 flat angles P-C4'-P energy: -20.119 tors. eta vs tors. theta energy: -13.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -177.036810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.036810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.036810 (E_RNA) where: Base-Base interactions energy: -63.984 where: short stacking energy: -63.924 Base-Backbone interact. energy: 2.035 local terms energy: -115.087483 where: bonds (distance) C4'-P energy: -36.931 bonds (distance) P-C4' energy: -35.818 flat angles C4'-P-C4' energy: -20.354 flat angles P-C4'-P energy: -23.136 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: 1, replica: 5 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -735.389651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.389651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.389651 (E_RNA) where: Base-Base interactions energy: -502.375 where: short stacking energy: -202.488 Base-Backbone interact. energy: -1.940 local terms energy: -231.074605 where: bonds (distance) C4'-P energy: -43.988 bonds (distance) P-C4' energy: -40.677 flat angles C4'-P-C4' energy: -46.570 flat angles P-C4'-P energy: -32.599 tors. eta vs tors. theta energy: -67.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -705.096987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.096987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.096987 (E_RNA) where: Base-Base interactions energy: -485.945 where: short stacking energy: -204.674 Base-Backbone interact. energy: -0.115 local terms energy: -219.036714 where: bonds (distance) C4'-P energy: -41.828 bonds (distance) P-C4' energy: -45.399 flat angles C4'-P-C4' energy: -39.329 flat angles P-C4'-P energy: -31.540 tors. eta vs tors. theta energy: -60.941 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: 3, replica: 4 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -658.830271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.830271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.830271 (E_RNA) where: Base-Base interactions energy: -454.326 where: short stacking energy: -188.205 Base-Backbone interact. energy: -1.025 local terms energy: -203.478755 where: bonds (distance) C4'-P energy: -28.298 bonds (distance) P-C4' energy: -45.953 flat angles C4'-P-C4' energy: -40.542 flat angles P-C4'-P energy: -34.578 tors. eta vs tors. theta energy: -54.108 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: 3 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -657.746096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.746096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.746096 (E_RNA) where: Base-Base interactions energy: -449.463 where: short stacking energy: -199.920 Base-Backbone interact. energy: -0.645 local terms energy: -207.638092 where: bonds (distance) C4'-P energy: -42.259 bonds (distance) P-C4' energy: -42.473 flat angles C4'-P-C4' energy: -43.186 flat angles P-C4'-P energy: -19.344 tors. eta vs tors. theta energy: -60.376 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: 5, replica: 10 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -647.907264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.907264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.907264 (E_RNA) where: Base-Base interactions energy: -439.041 where: short stacking energy: -185.903 Base-Backbone interact. energy: 0.994 local terms energy: -209.860164 where: bonds (distance) C4'-P energy: -27.958 bonds (distance) P-C4' energy: -42.768 flat angles C4'-P-C4' energy: -45.358 flat angles P-C4'-P energy: -35.220 tors. eta vs tors. theta energy: -58.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -610.516822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.516822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.516822 (E_RNA) where: Base-Base interactions energy: -414.046 where: short stacking energy: -189.053 Base-Backbone interact. energy: -0.033 local terms energy: -196.438261 where: bonds (distance) C4'-P energy: -36.202 bonds (distance) P-C4' energy: -37.400 flat angles C4'-P-C4' energy: -42.468 flat angles P-C4'-P energy: -24.109 tors. eta vs tors. theta energy: -56.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -524.889529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.889529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.889529 (E_RNA) where: Base-Base interactions energy: -350.679 where: short stacking energy: -162.190 Base-Backbone interact. energy: -0.626 local terms energy: -173.584768 where: bonds (distance) C4'-P energy: -37.638 bonds (distance) P-C4' energy: -34.226 flat angles C4'-P-C4' energy: -36.109 flat angles P-C4'-P energy: -28.006 tors. eta vs tors. theta energy: -37.605 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: 8, replica: 8 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -300.444978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.444978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.444978 (E_RNA) where: Base-Base interactions energy: -150.304 where: short stacking energy: -78.658 Base-Backbone interact. energy: -0.487 local terms energy: -149.653528 where: bonds (distance) C4'-P energy: -42.565 bonds (distance) P-C4' energy: -38.253 flat angles C4'-P-C4' energy: -38.660 flat angles P-C4'-P energy: -27.309 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: 9, replica: 2 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -187.754335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.754335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.754335 (E_RNA) where: Base-Base interactions energy: -74.677 where: short stacking energy: -70.140 Base-Backbone interact. energy: -0.894 local terms energy: -112.183381 where: bonds (distance) C4'-P energy: -32.201 bonds (distance) P-C4' energy: -32.696 flat angles C4'-P-C4' energy: -25.888 flat angles P-C4'-P energy: -17.334 tors. eta vs tors. theta energy: -4.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -186.758363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.758363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.758363 (E_RNA) where: Base-Base interactions energy: -62.876 where: short stacking energy: -59.501 Base-Backbone interact. energy: 0.707 local terms energy: -124.589712 where: bonds (distance) C4'-P energy: -36.998 bonds (distance) P-C4' energy: -39.767 flat angles C4'-P-C4' energy: -28.564 flat angles P-C4'-P energy: -19.860 tors. eta vs tors. theta energy: 0.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -735.092026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.092026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.092026 (E_RNA) where: Base-Base interactions energy: -507.148 where: short stacking energy: -222.913 Base-Backbone interact. energy: -0.406 local terms energy: -227.537762 where: bonds (distance) C4'-P energy: -38.979 bonds (distance) P-C4' energy: -40.540 flat angles C4'-P-C4' energy: -49.335 flat angles P-C4'-P energy: -30.036 tors. eta vs tors. theta energy: -68.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -700.630508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.630508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.630508 (E_RNA) where: Base-Base interactions energy: -471.994 where: short stacking energy: -205.101 Base-Backbone interact. energy: 0.480 local terms energy: -229.116535 where: bonds (distance) C4'-P energy: -38.711 bonds (distance) P-C4' energy: -38.364 flat angles C4'-P-C4' energy: -50.764 flat angles P-C4'-P energy: -34.905 tors. eta vs tors. theta energy: -66.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -680.651747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.651747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.651747 (E_RNA) where: Base-Base interactions energy: -475.549 where: short stacking energy: -193.733 Base-Backbone interact. energy: -0.356 local terms energy: -204.747607 where: bonds (distance) C4'-P energy: -38.277 bonds (distance) P-C4' energy: -36.763 flat angles C4'-P-C4' energy: -40.028 flat angles P-C4'-P energy: -31.111 tors. eta vs tors. theta energy: -58.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -662.630433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.630433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.630433 (E_RNA) where: Base-Base interactions energy: -459.324 where: short stacking energy: -207.986 Base-Backbone interact. energy: -0.230 local terms energy: -203.075716 where: bonds (distance) C4'-P energy: -38.595 bonds (distance) P-C4' energy: -32.370 flat angles C4'-P-C4' energy: -42.075 flat angles P-C4'-P energy: -27.632 tors. eta vs tors. theta energy: -62.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -615.118231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.118231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.118231 (E_RNA) where: Base-Base interactions energy: -405.288 where: short stacking energy: -178.035 Base-Backbone interact. energy: -0.252 local terms energy: -209.578105 where: bonds (distance) C4'-P energy: -40.197 bonds (distance) P-C4' energy: -46.277 flat angles C4'-P-C4' energy: -39.227 flat angles P-C4'-P energy: -29.452 tors. eta vs tors. theta energy: -54.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -585.638560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.638560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.638560 (E_RNA) where: Base-Base interactions energy: -413.782 where: short stacking energy: -165.878 Base-Backbone interact. energy: 0.111 local terms energy: -171.967354 where: bonds (distance) C4'-P energy: -29.797 bonds (distance) P-C4' energy: -30.307 flat angles C4'-P-C4' energy: -38.984 flat angles P-C4'-P energy: -29.548 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: 7, replica: 6 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -519.263239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.263239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.263239 (E_RNA) where: Base-Base interactions energy: -333.567 where: short stacking energy: -151.017 Base-Backbone interact. energy: -0.119 local terms energy: -185.577519 where: bonds (distance) C4'-P energy: -37.706 bonds (distance) P-C4' energy: -40.952 flat angles C4'-P-C4' energy: -43.037 flat angles P-C4'-P energy: -23.965 tors. eta vs tors. theta energy: -39.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -340.684046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.684046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.684046 (E_RNA) where: Base-Base interactions energy: -209.845 where: short stacking energy: -110.322 Base-Backbone interact. energy: 0.084 local terms energy: -130.923206 where: bonds (distance) C4'-P energy: -28.600 bonds (distance) P-C4' energy: -32.312 flat angles C4'-P-C4' energy: -26.857 flat angles P-C4'-P energy: -21.207 tors. eta vs tors. theta energy: -21.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -183.790797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.790797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.790797 (E_RNA) where: Base-Base interactions energy: -68.825 where: short stacking energy: -59.019 Base-Backbone interact. energy: -0.506 local terms energy: -114.459594 where: bonds (distance) C4'-P energy: -28.963 bonds (distance) P-C4' energy: -39.548 flat angles C4'-P-C4' energy: -24.971 flat angles P-C4'-P energy: -19.223 tors. eta vs tors. theta energy: -1.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -190.971382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.971382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.971382 (E_RNA) where: Base-Base interactions energy: -63.774 where: short stacking energy: -55.296 Base-Backbone interact. energy: -0.441 local terms energy: -126.756313 where: bonds (distance) C4'-P energy: -30.882 bonds (distance) P-C4' energy: -45.229 flat angles C4'-P-C4' energy: -28.701 flat angles P-C4'-P energy: -16.092 tors. eta vs tors. theta energy: -5.853 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: 481 Temperature: 0.900000 Total energy: -742.747804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.747804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.747804 (E_RNA) where: Base-Base interactions energy: -506.223 where: short stacking energy: -211.140 Base-Backbone interact. energy: 0.005 local terms energy: -236.530200 where: bonds (distance) C4'-P energy: -42.357 bonds (distance) P-C4' energy: -41.809 flat angles C4'-P-C4' energy: -50.680 flat angles P-C4'-P energy: -33.442 tors. eta vs tors. theta energy: -68.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -679.674146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.674146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.674146 (E_RNA) where: Base-Base interactions energy: -468.104 where: short stacking energy: -187.767 Base-Backbone interact. energy: -0.399 local terms energy: -211.171849 where: bonds (distance) C4'-P energy: -38.189 bonds (distance) P-C4' energy: -36.997 flat angles C4'-P-C4' energy: -44.865 flat angles P-C4'-P energy: -37.081 tors. eta vs tors. theta energy: -54.040 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: 4 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -683.484859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.484859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.484859 (E_RNA) where: Base-Base interactions energy: -459.868 where: short stacking energy: -191.462 Base-Backbone interact. energy: -0.526 local terms energy: -223.090648 where: bonds (distance) C4'-P energy: -41.990 bonds (distance) P-C4' energy: -42.664 flat angles C4'-P-C4' energy: -46.726 flat angles P-C4'-P energy: -32.332 tors. eta vs tors. theta energy: -59.379 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: 4, replica: 3 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -644.566965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.566965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.566965 (E_RNA) where: Base-Base interactions energy: -435.920 where: short stacking energy: -189.669 Base-Backbone interact. energy: -0.814 local terms energy: -207.832907 where: bonds (distance) C4'-P energy: -34.599 bonds (distance) P-C4' energy: -41.846 flat angles C4'-P-C4' energy: -43.424 flat angles P-C4'-P energy: -30.160 tors. eta vs tors. theta energy: -57.804 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: 1 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -604.838425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.838425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.838425 (E_RNA) where: Base-Base interactions energy: -411.286 where: short stacking energy: -170.195 Base-Backbone interact. energy: -0.187 local terms energy: -193.364854 where: bonds (distance) C4'-P energy: -38.089 bonds (distance) P-C4' energy: -36.835 flat angles C4'-P-C4' energy: -42.018 flat angles P-C4'-P energy: -29.673 tors. eta vs tors. theta energy: -46.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -607.445264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.445264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.445264 (E_RNA) where: Base-Base interactions energy: -417.448 where: short stacking energy: -164.142 Base-Backbone interact. energy: -0.370 local terms energy: -189.627284 where: bonds (distance) C4'-P energy: -39.179 bonds (distance) P-C4' energy: -36.966 flat angles C4'-P-C4' energy: -38.131 flat angles P-C4'-P energy: -30.229 tors. eta vs tors. theta energy: -45.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -526.949797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.949797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.949797 (E_RNA) where: Base-Base interactions energy: -333.675 where: short stacking energy: -160.440 Base-Backbone interact. energy: -0.121 local terms energy: -193.154164 where: bonds (distance) C4'-P energy: -35.860 bonds (distance) P-C4' energy: -42.482 flat angles C4'-P-C4' energy: -40.995 flat angles P-C4'-P energy: -27.614 tors. eta vs tors. theta energy: -46.203 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: 8 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -385.139929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.139929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.139929 (E_RNA) where: Base-Base interactions energy: -248.960 where: short stacking energy: -106.828 Base-Backbone interact. energy: -0.592 local terms energy: -135.587772 where: bonds (distance) C4'-P energy: -42.213 bonds (distance) P-C4' energy: -30.339 flat angles C4'-P-C4' energy: -31.596 flat angles P-C4'-P energy: -17.158 tors. eta vs tors. theta energy: -14.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -185.136052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.136052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.136052 (E_RNA) where: Base-Base interactions energy: -79.659 where: short stacking energy: -65.370 Base-Backbone interact. energy: -0.344 local terms energy: -105.133037 where: bonds (distance) C4'-P energy: -24.754 bonds (distance) P-C4' energy: -27.295 flat angles C4'-P-C4' energy: -34.269 flat angles P-C4'-P energy: -14.229 tors. eta vs tors. theta energy: -4.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -183.395154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.395154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.395154 (E_RNA) where: Base-Base interactions energy: -53.896 where: short stacking energy: -37.403 Base-Backbone interact. energy: -0.722 local terms energy: -128.777608 where: bonds (distance) C4'-P energy: -42.884 bonds (distance) P-C4' energy: -34.424 flat angles C4'-P-C4' energy: -29.825 flat angles P-C4'-P energy: -27.316 tors. eta vs tors. theta energy: 5.672 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: 1, replica: 5 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -737.370755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.370755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.370755 (E_RNA) where: Base-Base interactions energy: -508.469 where: short stacking energy: -207.607 Base-Backbone interact. energy: 0.402 local terms energy: -229.303563 where: bonds (distance) C4'-P energy: -44.645 bonds (distance) P-C4' energy: -35.850 flat angles C4'-P-C4' energy: -48.200 flat angles P-C4'-P energy: -34.671 tors. eta vs tors. theta energy: -65.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -690.804044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.804044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.804044 (E_RNA) where: Base-Base interactions energy: -471.904 where: short stacking energy: -200.211 Base-Backbone interact. energy: -1.302 local terms energy: -217.597217 where: bonds (distance) C4'-P energy: -38.126 bonds (distance) P-C4' energy: -44.025 flat angles C4'-P-C4' energy: -40.687 flat angles P-C4'-P energy: -34.099 tors. eta vs tors. theta energy: -60.660 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: 3, replica: 3 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -668.073035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.073035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.073035 (E_RNA) where: Base-Base interactions energy: -461.515 where: short stacking energy: -194.269 Base-Backbone interact. energy: -0.116 local terms energy: -206.441178 where: bonds (distance) C4'-P energy: -34.756 bonds (distance) P-C4' energy: -37.932 flat angles C4'-P-C4' energy: -45.670 flat angles P-C4'-P energy: -28.428 tors. eta vs tors. theta energy: -59.656 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: 4 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -659.411279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.411279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.411279 (E_RNA) where: Base-Base interactions energy: -446.133 where: short stacking energy: -187.250 Base-Backbone interact. energy: -0.686 local terms energy: -212.592309 where: bonds (distance) C4'-P energy: -37.325 bonds (distance) P-C4' energy: -43.858 flat angles C4'-P-C4' energy: -46.921 flat angles P-C4'-P energy: -29.549 tors. eta vs tors. theta energy: -54.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -630.906699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.906699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.906699 (E_RNA) where: Base-Base interactions energy: -439.678 where: short stacking energy: -190.939 Base-Backbone interact. energy: -0.029 local terms energy: -191.200242 where: bonds (distance) C4'-P energy: -33.543 bonds (distance) P-C4' energy: -40.860 flat angles C4'-P-C4' energy: -39.768 flat angles P-C4'-P energy: -24.832 tors. eta vs tors. theta energy: -52.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -616.280921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.280921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.280921 (E_RNA) where: Base-Base interactions energy: -419.604 where: short stacking energy: -173.143 Base-Backbone interact. energy: 0.562 local terms energy: -197.238246 where: bonds (distance) C4'-P energy: -30.944 bonds (distance) P-C4' energy: -35.395 flat angles C4'-P-C4' energy: -45.401 flat angles P-C4'-P energy: -30.077 tors. eta vs tors. theta energy: -55.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -530.317741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.317741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.317741 (E_RNA) where: Base-Base interactions energy: -338.982 where: short stacking energy: -137.381 Base-Backbone interact. energy: -0.950 local terms energy: -190.385246 where: bonds (distance) C4'-P energy: -40.377 bonds (distance) P-C4' energy: -36.138 flat angles C4'-P-C4' energy: -39.593 flat angles P-C4'-P energy: -28.503 tors. eta vs tors. theta energy: -45.774 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: 8 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -447.084132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.084132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.084132 (E_RNA) where: Base-Base interactions energy: -284.843 where: short stacking energy: -138.854 Base-Backbone interact. energy: 0.007 local terms energy: -162.247627 where: bonds (distance) C4'-P energy: -36.821 bonds (distance) P-C4' energy: -40.919 flat angles C4'-P-C4' energy: -31.436 flat angles P-C4'-P energy: -21.078 tors. eta vs tors. theta energy: -31.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -193.761636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.761636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.761636 (E_RNA) where: Base-Base interactions energy: -61.192 where: short stacking energy: -61.192 Base-Backbone interact. energy: 0.091 local terms energy: -132.660834 where: bonds (distance) C4'-P energy: -34.458 bonds (distance) P-C4' energy: -32.986 flat angles C4'-P-C4' energy: -30.846 flat angles P-C4'-P energy: -22.110 tors. eta vs tors. theta energy: -12.261 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: 7 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -190.394920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.394920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.394920 (E_RNA) where: Base-Base interactions energy: -69.684 where: short stacking energy: -56.325 Base-Backbone interact. energy: 2.385 local terms energy: -123.095299 where: bonds (distance) C4'-P energy: -35.492 bonds (distance) P-C4' energy: -28.591 flat angles C4'-P-C4' energy: -38.524 flat angles P-C4'-P energy: -21.505 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: -737.069174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.069174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.069174 (E_RNA) where: Base-Base interactions energy: -512.661 where: short stacking energy: -210.798 Base-Backbone interact. energy: 0.030 local terms energy: -224.438182 where: bonds (distance) C4'-P energy: -37.861 bonds (distance) P-C4' energy: -40.409 flat angles C4'-P-C4' energy: -45.682 flat angles P-C4'-P energy: -34.378 tors. eta vs tors. theta energy: -66.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -683.847728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.847728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.847728 (E_RNA) where: Base-Base interactions energy: -469.078 where: short stacking energy: -202.419 Base-Backbone interact. energy: -0.146 local terms energy: -214.624342 where: bonds (distance) C4'-P energy: -34.666 bonds (distance) P-C4' energy: -40.548 flat angles C4'-P-C4' energy: -50.490 flat angles P-C4'-P energy: -25.772 tors. eta vs tors. theta energy: -63.148 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: 3, replica: 9 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -688.519643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.519643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.519643 (E_RNA) where: Base-Base interactions energy: -474.161 where: short stacking energy: -198.246 Base-Backbone interact. energy: -0.968 local terms energy: -213.390507 where: bonds (distance) C4'-P energy: -45.946 bonds (distance) P-C4' energy: -38.562 flat angles C4'-P-C4' energy: -40.227 flat angles P-C4'-P energy: -28.505 tors. eta vs tors. theta energy: -60.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -627.194536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.194536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.194536 (E_RNA) where: Base-Base interactions energy: -430.498 where: short stacking energy: -194.443 Base-Backbone interact. energy: -0.191 local terms energy: -196.506292 where: bonds (distance) C4'-P energy: -31.412 bonds (distance) P-C4' energy: -39.080 flat angles C4'-P-C4' energy: -44.599 flat angles P-C4'-P energy: -31.555 tors. eta vs tors. theta energy: -49.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -628.184854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.184854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.184854 (E_RNA) where: Base-Base interactions energy: -428.799 where: short stacking energy: -178.901 Base-Backbone interact. energy: 0.495 local terms energy: -199.881120 where: bonds (distance) C4'-P energy: -26.179 bonds (distance) P-C4' energy: -37.765 flat angles C4'-P-C4' energy: -48.239 flat angles P-C4'-P energy: -32.886 tors. eta vs tors. theta energy: -54.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -619.119398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.119398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.119398 (E_RNA) where: Base-Base interactions energy: -432.834 where: short stacking energy: -166.265 Base-Backbone interact. energy: 2.275 local terms energy: -188.560333 where: bonds (distance) C4'-P energy: -39.150 bonds (distance) P-C4' energy: -30.924 flat angles C4'-P-C4' energy: -35.661 flat angles P-C4'-P energy: -32.273 tors. eta vs tors. theta energy: -50.552 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: 6 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -504.048012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.048012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.048012 (E_RNA) where: Base-Base interactions energy: -335.383 where: short stacking energy: -161.198 Base-Backbone interact. energy: -0.817 local terms energy: -167.848002 where: bonds (distance) C4'-P energy: -24.401 bonds (distance) P-C4' energy: -41.521 flat angles C4'-P-C4' energy: -25.980 flat angles P-C4'-P energy: -30.748 tors. eta vs tors. theta energy: -45.198 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: 483 Temperature: 1.250000 Total energy: -467.521848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.521848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.521848 (E_RNA) where: Base-Base interactions energy: -302.378 where: short stacking energy: -126.497 Base-Backbone interact. energy: -1.033 local terms energy: -164.111640 where: bonds (distance) C4'-P energy: -40.104 bonds (distance) P-C4' energy: -38.341 flat angles C4'-P-C4' energy: -36.830 flat angles P-C4'-P energy: -17.680 tors. eta vs tors. theta energy: -31.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -208.168666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.168666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.168666 (E_RNA) where: Base-Base interactions energy: -74.334 where: short stacking energy: -65.852 Base-Backbone interact. energy: -1.049 local terms energy: -132.785013 where: bonds (distance) C4'-P energy: -28.148 bonds (distance) P-C4' energy: -41.275 flat angles C4'-P-C4' energy: -39.332 flat angles P-C4'-P energy: -22.200 tors. eta vs tors. theta energy: -1.829 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: 7 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -187.688552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.688552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.688552 (E_RNA) where: Base-Base interactions energy: -79.302 where: short stacking energy: -52.660 Base-Backbone interact. energy: 1.813 local terms energy: -110.199809 where: bonds (distance) C4'-P energy: -33.459 bonds (distance) P-C4' energy: -40.139 flat angles C4'-P-C4' energy: -24.794 flat angles P-C4'-P energy: -19.063 tors. eta vs tors. theta energy: 7.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -707.218841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.218841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.218841 (E_RNA) where: Base-Base interactions energy: -480.193 where: short stacking energy: -209.721 Base-Backbone interact. energy: -0.048 local terms energy: -226.978160 where: bonds (distance) C4'-P energy: -39.895 bonds (distance) P-C4' energy: -42.237 flat angles C4'-P-C4' energy: -47.899 flat angles P-C4'-P energy: -31.587 tors. eta vs tors. theta energy: -65.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -732.197547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.197547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.197547 (E_RNA) where: Base-Base interactions energy: -509.149 where: short stacking energy: -203.719 Base-Backbone interact. energy: -1.342 local terms energy: -221.706523 where: bonds (distance) C4'-P energy: -41.148 bonds (distance) P-C4' energy: -41.206 flat angles C4'-P-C4' energy: -45.212 flat angles P-C4'-P energy: -28.322 tors. eta vs tors. theta energy: -65.818 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: 484 Temperature: 1.000000 Total energy: -673.920632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.920632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.920632 (E_RNA) where: Base-Base interactions energy: -464.446 where: short stacking energy: -191.686 Base-Backbone interact. energy: -0.191 local terms energy: -209.283999 where: bonds (distance) C4'-P energy: -35.891 bonds (distance) P-C4' energy: -39.475 flat angles C4'-P-C4' energy: -44.354 flat angles P-C4'-P energy: -33.052 tors. eta vs tors. theta energy: -56.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -647.304093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.304093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.304093 (E_RNA) where: Base-Base interactions energy: -458.893 where: short stacking energy: -181.233 Base-Backbone interact. energy: -0.893 local terms energy: -187.518293 where: bonds (distance) C4'-P energy: -31.495 bonds (distance) P-C4' energy: -41.215 flat angles C4'-P-C4' energy: -36.232 flat angles P-C4'-P energy: -23.531 tors. eta vs tors. theta energy: -55.046 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: 4 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -630.704388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.704388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.704388 (E_RNA) where: Base-Base interactions energy: -431.091 where: short stacking energy: -187.023 Base-Backbone interact. energy: -0.706 local terms energy: -198.907544 where: bonds (distance) C4'-P energy: -33.900 bonds (distance) P-C4' energy: -30.528 flat angles C4'-P-C4' energy: -51.673 flat angles P-C4'-P energy: -30.960 tors. eta vs tors. theta energy: -51.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -586.118396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.118396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.118396 (E_RNA) where: Base-Base interactions energy: -396.797 where: short stacking energy: -181.703 Base-Backbone interact. energy: -0.300 local terms energy: -189.021681 where: bonds (distance) C4'-P energy: -23.980 bonds (distance) P-C4' energy: -38.273 flat angles C4'-P-C4' energy: -41.257 flat angles P-C4'-P energy: -32.446 tors. eta vs tors. theta energy: -53.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -504.987192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.987192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.987192 (E_RNA) where: Base-Base interactions energy: -339.999 where: short stacking energy: -139.439 Base-Backbone interact. energy: -0.422 local terms energy: -164.566182 where: bonds (distance) C4'-P energy: -35.236 bonds (distance) P-C4' energy: -33.053 flat angles C4'-P-C4' energy: -36.003 flat angles P-C4'-P energy: -27.957 tors. eta vs tors. theta energy: -32.317 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: 8, replica: 8 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -503.155726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.155726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.155726 (E_RNA) where: Base-Base interactions energy: -334.765 where: short stacking energy: -128.138 Base-Backbone interact. energy: -0.266 local terms energy: -168.124764 where: bonds (distance) C4'-P energy: -34.727 bonds (distance) P-C4' energy: -41.613 flat angles C4'-P-C4' energy: -36.059 flat angles P-C4'-P energy: -22.946 tors. eta vs tors. theta energy: -32.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -195.984720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.984720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.984720 (E_RNA) where: Base-Base interactions energy: -69.152 where: short stacking energy: -68.458 Base-Backbone interact. energy: 0.590 local terms energy: -127.422480 where: bonds (distance) C4'-P energy: -41.109 bonds (distance) P-C4' energy: -45.414 flat angles C4'-P-C4' energy: -31.459 flat angles P-C4'-P energy: -8.636 tors. eta vs tors. theta energy: -0.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -162.171041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.171041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.171041 (E_RNA) where: Base-Base interactions energy: -47.179 where: short stacking energy: -45.069 Base-Backbone interact. energy: -0.722 local terms energy: -114.270476 where: bonds (distance) C4'-P energy: -26.203 bonds (distance) P-C4' energy: -40.414 flat angles C4'-P-C4' energy: -39.996 flat angles P-C4'-P energy: -17.211 tors. eta vs tors. theta energy: 9.553 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: 3 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -706.146243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.146243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.146243 (E_RNA) where: Base-Base interactions energy: -490.702 where: short stacking energy: -199.462 Base-Backbone interact. energy: -1.212 local terms energy: -214.231992 where: bonds (distance) C4'-P energy: -37.223 bonds (distance) P-C4' energy: -40.112 flat angles C4'-P-C4' energy: -46.935 flat angles P-C4'-P energy: -27.633 tors. eta vs tors. theta energy: -62.328 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: 5 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -726.240963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.240963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.240963 (E_RNA) where: Base-Base interactions energy: -506.176 where: short stacking energy: -215.811 Base-Backbone interact. energy: -1.054 local terms energy: -219.011487 where: bonds (distance) C4'-P energy: -34.937 bonds (distance) P-C4' energy: -45.419 flat angles C4'-P-C4' energy: -44.172 flat angles P-C4'-P energy: -24.042 tors. eta vs tors. theta energy: -70.441 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: 3, replica: 9 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -672.830209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.830209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.830209 (E_RNA) where: Base-Base interactions energy: -471.459 where: short stacking energy: -203.675 Base-Backbone interact. energy: -0.171 local terms energy: -201.200480 where: bonds (distance) C4'-P energy: -35.221 bonds (distance) P-C4' energy: -43.579 flat angles C4'-P-C4' energy: -42.382 flat angles P-C4'-P energy: -19.459 tors. eta vs tors. theta energy: -60.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -684.957402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.957402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.957402 (E_RNA) where: Base-Base interactions energy: -469.978 where: short stacking energy: -200.044 Base-Backbone interact. energy: -1.651 local terms energy: -213.328033 where: bonds (distance) C4'-P energy: -41.457 bonds (distance) P-C4' energy: -39.514 flat angles C4'-P-C4' energy: -49.438 flat angles P-C4'-P energy: -24.682 tors. eta vs tors. theta energy: -58.237 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: 4 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -641.776461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.776461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.776461 (E_RNA) where: Base-Base interactions energy: -443.168 where: short stacking energy: -180.799 Base-Backbone interact. energy: -0.390 local terms energy: -198.218702 where: bonds (distance) C4'-P energy: -34.386 bonds (distance) P-C4' energy: -32.149 flat angles C4'-P-C4' energy: -44.542 flat angles P-C4'-P energy: -32.487 tors. eta vs tors. theta energy: -54.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -607.301643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.301643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.301643 (E_RNA) where: Base-Base interactions energy: -410.060 where: short stacking energy: -176.687 Base-Backbone interact. energy: 2.509 local terms energy: -199.751116 where: bonds (distance) C4'-P energy: -27.850 bonds (distance) P-C4' energy: -39.901 flat angles C4'-P-C4' energy: -50.751 flat angles P-C4'-P energy: -24.424 tors. eta vs tors. theta energy: -56.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -514.063315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.063315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.063315 (E_RNA) where: Base-Base interactions energy: -340.729 where: short stacking energy: -136.742 Base-Backbone interact. energy: -0.478 local terms energy: -172.856583 where: bonds (distance) C4'-P energy: -25.705 bonds (distance) P-C4' energy: -40.434 flat angles C4'-P-C4' energy: -43.176 flat angles P-C4'-P energy: -26.940 tors. eta vs tors. theta energy: -36.602 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: 8 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -477.210886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.210886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.210886 (E_RNA) where: Base-Base interactions energy: -306.172 where: short stacking energy: -120.407 Base-Backbone interact. energy: -1.704 local terms energy: -169.334843 where: bonds (distance) C4'-P energy: -39.751 bonds (distance) P-C4' energy: -32.999 flat angles C4'-P-C4' energy: -35.474 flat angles P-C4'-P energy: -28.406 tors. eta vs tors. theta energy: -32.705 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: 7 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -200.753933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.753933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.753933 (E_RNA) where: Base-Base interactions energy: -72.290 where: short stacking energy: -64.614 Base-Backbone interact. energy: 0.230 local terms energy: -128.693770 where: bonds (distance) C4'-P energy: -37.152 bonds (distance) P-C4' energy: -44.177 flat angles C4'-P-C4' energy: -29.656 flat angles P-C4'-P energy: -15.634 tors. eta vs tors. theta energy: -2.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -187.009761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.009761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.009761 (E_RNA) where: Base-Base interactions energy: -72.137 where: short stacking energy: -61.323 Base-Backbone interact. energy: -0.621 local terms energy: -114.251232 where: bonds (distance) C4'-P energy: -34.430 bonds (distance) P-C4' energy: -40.400 flat angles C4'-P-C4' energy: -32.180 flat angles P-C4'-P energy: -9.595 tors. eta vs tors. theta energy: 2.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -744.593543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.593543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.593543 (E_RNA) where: Base-Base interactions energy: -514.354 where: short stacking energy: -203.521 Base-Backbone interact. energy: -1.677 local terms energy: -228.563024 where: bonds (distance) C4'-P energy: -44.667 bonds (distance) P-C4' energy: -42.309 flat angles C4'-P-C4' energy: -45.948 flat angles P-C4'-P energy: -30.064 tors. eta vs tors. theta energy: -65.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -703.002004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.002004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.002004 (E_RNA) where: Base-Base interactions energy: -476.700 where: short stacking energy: -209.622 Base-Backbone interact. energy: -0.456 local terms energy: -225.846507 where: bonds (distance) C4'-P energy: -40.277 bonds (distance) P-C4' energy: -43.974 flat angles C4'-P-C4' energy: -47.184 flat angles P-C4'-P energy: -29.879 tors. eta vs tors. theta energy: -64.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -678.230416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.230416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.230416 (E_RNA) where: Base-Base interactions energy: -469.369 where: short stacking energy: -189.362 Base-Backbone interact. energy: -0.479 local terms energy: -208.382242 where: bonds (distance) C4'-P energy: -36.369 bonds (distance) P-C4' energy: -38.170 flat angles C4'-P-C4' energy: -47.469 flat angles P-C4'-P energy: -30.296 tors. eta vs tors. theta energy: -56.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -687.452472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.452472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.452472 (E_RNA) where: Base-Base interactions energy: -464.140 where: short stacking energy: -200.210 Base-Backbone interact. energy: -0.171 local terms energy: -223.141757 where: bonds (distance) C4'-P energy: -39.708 bonds (distance) P-C4' energy: -43.640 flat angles C4'-P-C4' energy: -46.760 flat angles P-C4'-P energy: -30.164 tors. eta vs tors. theta energy: -62.870 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: 4 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -628.569399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.569399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.569399 (E_RNA) where: Base-Base interactions energy: -425.759 where: short stacking energy: -177.398 Base-Backbone interact. energy: -0.145 local terms energy: -202.665880 where: bonds (distance) C4'-P energy: -33.993 bonds (distance) P-C4' energy: -42.714 flat angles C4'-P-C4' energy: -46.499 flat angles P-C4'-P energy: -18.217 tors. eta vs tors. theta energy: -61.242 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: 1 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -582.088954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.088954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.088954 (E_RNA) where: Base-Base interactions energy: -402.718 where: short stacking energy: -166.423 Base-Backbone interact. energy: 0.099 local terms energy: -179.470237 where: bonds (distance) C4'-P energy: -32.386 bonds (distance) P-C4' energy: -41.983 flat angles C4'-P-C4' energy: -48.971 flat angles P-C4'-P energy: -12.842 tors. eta vs tors. theta energy: -43.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -540.238525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.238525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.238525 (E_RNA) where: Base-Base interactions energy: -348.997 where: short stacking energy: -158.132 Base-Backbone interact. energy: -1.239 local terms energy: -190.002280 where: bonds (distance) C4'-P energy: -34.885 bonds (distance) P-C4' energy: -38.072 flat angles C4'-P-C4' energy: -40.039 flat angles P-C4'-P energy: -28.730 tors. eta vs tors. theta energy: -48.276 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: 8 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -478.887302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.887302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.887302 (E_RNA) where: Base-Base interactions energy: -304.169 where: short stacking energy: -128.694 Base-Backbone interact. energy: -0.738 local terms energy: -173.979869 where: bonds (distance) C4'-P energy: -34.747 bonds (distance) P-C4' energy: -37.941 flat angles C4'-P-C4' energy: -39.122 flat angles P-C4'-P energy: -30.140 tors. eta vs tors. theta energy: -32.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -197.743566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.743566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.743566 (E_RNA) where: Base-Base interactions energy: -60.317 where: short stacking energy: -60.011 Base-Backbone interact. energy: -0.695 local terms energy: -136.731088 where: bonds (distance) C4'-P energy: -37.614 bonds (distance) P-C4' energy: -34.622 flat angles C4'-P-C4' energy: -33.219 flat angles P-C4'-P energy: -28.295 tors. eta vs tors. theta energy: -2.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -178.551967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.551967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.551967 (E_RNA) where: Base-Base interactions energy: -63.517 where: short stacking energy: -57.748 Base-Backbone interact. energy: -0.272 local terms energy: -114.763055 where: bonds (distance) C4'-P energy: -31.680 bonds (distance) P-C4' energy: -34.042 flat angles C4'-P-C4' energy: -30.564 flat angles P-C4'-P energy: -15.817 tors. eta vs tors. theta energy: -2.660 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: 487 Temperature: 0.900000 Total energy: -746.104197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.104197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.104197 (E_RNA) where: Base-Base interactions energy: -512.299 where: short stacking energy: -214.464 Base-Backbone interact. energy: -0.856 local terms energy: -232.949784 where: bonds (distance) C4'-P energy: -44.694 bonds (distance) P-C4' energy: -40.343 flat angles C4'-P-C4' energy: -49.529 flat angles P-C4'-P energy: -30.084 tors. eta vs tors. theta energy: -68.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -705.855343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.855343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.855343 (E_RNA) where: Base-Base interactions energy: -496.858 where: short stacking energy: -207.364 Base-Backbone interact. energy: -0.286 local terms energy: -208.711662 where: bonds (distance) C4'-P energy: -37.045 bonds (distance) P-C4' energy: -42.661 flat angles C4'-P-C4' energy: -41.149 flat angles P-C4'-P energy: -30.736 tors. eta vs tors. theta energy: -57.119 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: 3 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -680.834598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.834598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.834598 (E_RNA) where: Base-Base interactions energy: -460.191 where: short stacking energy: -195.283 Base-Backbone interact. energy: -0.364 local terms energy: -220.279360 where: bonds (distance) C4'-P energy: -33.455 bonds (distance) P-C4' energy: -46.593 flat angles C4'-P-C4' energy: -46.589 flat angles P-C4'-P energy: -28.858 tors. eta vs tors. theta energy: -64.784 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: 9 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -681.296808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.296808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.296808 (E_RNA) where: Base-Base interactions energy: -461.977 where: short stacking energy: -209.611 Base-Backbone interact. energy: 0.165 local terms energy: -219.485359 where: bonds (distance) C4'-P energy: -39.521 bonds (distance) P-C4' energy: -43.785 flat angles C4'-P-C4' energy: -43.453 flat angles P-C4'-P energy: -29.734 tors. eta vs tors. theta energy: -62.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -636.494289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.494289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.494289 (E_RNA) where: Base-Base interactions energy: -431.034 where: short stacking energy: -181.406 Base-Backbone interact. energy: 0.857 local terms energy: -206.316519 where: bonds (distance) C4'-P energy: -33.982 bonds (distance) P-C4' energy: -41.310 flat angles C4'-P-C4' energy: -34.216 flat angles P-C4'-P energy: -35.706 tors. eta vs tors. theta energy: -61.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -560.469921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.469921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.469921 (E_RNA) where: Base-Base interactions energy: -365.550 where: short stacking energy: -168.638 Base-Backbone interact. energy: -0.784 local terms energy: -194.135594 where: bonds (distance) C4'-P energy: -34.740 bonds (distance) P-C4' energy: -43.518 flat angles C4'-P-C4' energy: -40.931 flat angles P-C4'-P energy: -25.738 tors. eta vs tors. theta energy: -49.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -579.480401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.480401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.480401 (E_RNA) where: Base-Base interactions energy: -392.833 where: short stacking energy: -163.708 Base-Backbone interact. energy: 0.528 local terms energy: -187.175431 where: bonds (distance) C4'-P energy: -40.749 bonds (distance) P-C4' energy: -34.241 flat angles C4'-P-C4' energy: -39.454 flat angles P-C4'-P energy: -25.118 tors. eta vs tors. theta energy: -47.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -561.565019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.565019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.565019 (E_RNA) where: Base-Base interactions energy: -378.268 where: short stacking energy: -158.103 Base-Backbone interact. energy: 0.394 local terms energy: -183.691128 where: bonds (distance) C4'-P energy: -40.726 bonds (distance) P-C4' energy: -34.188 flat angles C4'-P-C4' energy: -35.064 flat angles P-C4'-P energy: -29.138 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: 9, replica: 2 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -199.843939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.843939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.843939 (E_RNA) where: Base-Base interactions energy: -78.075 where: short stacking energy: -60.802 Base-Backbone interact. energy: -0.080 local terms energy: -121.688419 where: bonds (distance) C4'-P energy: -38.339 bonds (distance) P-C4' energy: -33.806 flat angles C4'-P-C4' energy: -29.415 flat angles P-C4'-P energy: -15.531 tors. eta vs tors. theta energy: -4.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -203.146014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.146014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.146014 (E_RNA) where: Base-Base interactions energy: -104.843 where: short stacking energy: -45.907 Base-Backbone interact. energy: 0.381 local terms energy: -98.684171 where: bonds (distance) C4'-P energy: -37.733 bonds (distance) P-C4' energy: -33.244 flat angles C4'-P-C4' energy: -26.426 flat angles P-C4'-P energy: -16.093 tors. eta vs tors. theta energy: 14.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -741.370297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.370297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.370297 (E_RNA) where: Base-Base interactions energy: -510.635 where: short stacking energy: -209.261 Base-Backbone interact. energy: -0.687 local terms energy: -230.048053 where: bonds (distance) C4'-P energy: -40.312 bonds (distance) P-C4' energy: -46.232 flat angles C4'-P-C4' energy: -44.108 flat angles P-C4'-P energy: -33.557 tors. eta vs tors. theta energy: -65.840 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: 10 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -723.939062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.939062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.939062 (E_RNA) where: Base-Base interactions energy: -501.103 where: short stacking energy: -206.816 Base-Backbone interact. energy: -1.701 local terms energy: -221.134502 where: bonds (distance) C4'-P energy: -42.463 bonds (distance) P-C4' energy: -44.297 flat angles C4'-P-C4' energy: -40.545 flat angles P-C4'-P energy: -32.136 tors. eta vs tors. theta energy: -61.694 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: 488 Temperature: 1.000000 Total energy: -671.539292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.539292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.539292 (E_RNA) where: Base-Base interactions energy: -466.489 where: short stacking energy: -200.506 Base-Backbone interact. energy: 1.491 local terms energy: -206.540932 where: bonds (distance) C4'-P energy: -38.213 bonds (distance) P-C4' energy: -39.810 flat angles C4'-P-C4' energy: -43.540 flat angles P-C4'-P energy: -27.998 tors. eta vs tors. theta energy: -56.981 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: 3 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -668.098178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.098178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.098178 (E_RNA) where: Base-Base interactions energy: -465.404 where: short stacking energy: -196.230 Base-Backbone interact. energy: -0.017 local terms energy: -202.676668 where: bonds (distance) C4'-P energy: -33.477 bonds (distance) P-C4' energy: -36.981 flat angles C4'-P-C4' energy: -35.147 flat angles P-C4'-P energy: -29.927 tors. eta vs tors. theta energy: -67.144 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: 4 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -633.292673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.292673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.292673 (E_RNA) where: Base-Base interactions energy: -428.688 where: short stacking energy: -181.687 Base-Backbone interact. energy: 0.172 local terms energy: -204.776935 where: bonds (distance) C4'-P energy: -39.068 bonds (distance) P-C4' energy: -39.959 flat angles C4'-P-C4' energy: -42.147 flat angles P-C4'-P energy: -29.828 tors. eta vs tors. theta energy: -53.775 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: 488 Temperature: 1.150000 Total energy: -590.224793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.224793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.224793 (E_RNA) where: Base-Base interactions energy: -398.240 where: short stacking energy: -176.619 Base-Backbone interact. energy: -0.066 local terms energy: -191.919168 where: bonds (distance) C4'-P energy: -34.955 bonds (distance) P-C4' energy: -37.587 flat angles C4'-P-C4' energy: -38.024 flat angles P-C4'-P energy: -26.646 tors. eta vs tors. theta energy: -54.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -591.649222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.649222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.649222 (E_RNA) where: Base-Base interactions energy: -406.131 where: short stacking energy: -164.590 Base-Backbone interact. energy: 0.015 local terms energy: -185.533259 where: bonds (distance) C4'-P energy: -30.353 bonds (distance) P-C4' energy: -36.231 flat angles C4'-P-C4' energy: -43.982 flat angles P-C4'-P energy: -26.121 tors. eta vs tors. theta energy: -48.847 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: 488 Temperature: 1.250000 Total energy: -595.102449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.102449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.102449 (E_RNA) where: Base-Base interactions energy: -420.692 where: short stacking energy: -178.677 Base-Backbone interact. energy: -1.356 local terms energy: -173.055028 where: bonds (distance) C4'-P energy: -33.280 bonds (distance) P-C4' energy: -32.551 flat angles C4'-P-C4' energy: -30.813 flat angles P-C4'-P energy: -23.798 tors. eta vs tors. theta energy: -52.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -192.799373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.799373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.799373 (E_RNA) where: Base-Base interactions energy: -65.869 where: short stacking energy: -61.255 Base-Backbone interact. energy: -0.580 local terms energy: -126.349746 where: bonds (distance) C4'-P energy: -38.853 bonds (distance) P-C4' energy: -32.320 flat angles C4'-P-C4' energy: -32.375 flat angles P-C4'-P energy: -22.857 tors. eta vs tors. theta energy: 0.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -190.352463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.352463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.352463 (E_RNA) where: Base-Base interactions energy: -61.135 where: short stacking energy: -56.540 Base-Backbone interact. energy: -0.262 local terms energy: -128.955852 where: bonds (distance) C4'-P energy: -35.571 bonds (distance) P-C4' energy: -38.996 flat angles C4'-P-C4' energy: -26.171 flat angles P-C4'-P energy: -24.589 tors. eta vs tors. theta energy: -3.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -743.732651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.732651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.732651 (E_RNA) where: Base-Base interactions energy: -512.732 where: short stacking energy: -221.712 Base-Backbone interact. energy: -2.503 local terms energy: -228.497681 where: bonds (distance) C4'-P energy: -44.568 bonds (distance) P-C4' energy: -33.062 flat angles C4'-P-C4' energy: -46.020 flat angles P-C4'-P energy: -34.554 tors. eta vs tors. theta energy: -70.294 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: 9 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -693.934049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.934049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.934049 (E_RNA) where: Base-Base interactions energy: -479.590 where: short stacking energy: -203.079 Base-Backbone interact. energy: -0.131 local terms energy: -214.212720 where: bonds (distance) C4'-P energy: -42.320 bonds (distance) P-C4' energy: -30.384 flat angles C4'-P-C4' energy: -47.930 flat angles P-C4'-P energy: -27.390 tors. eta vs tors. theta energy: -66.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -707.241797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.241797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.241797 (E_RNA) where: Base-Base interactions energy: -478.900 where: short stacking energy: -198.158 Base-Backbone interact. energy: -0.623 local terms energy: -227.718566 where: bonds (distance) C4'-P energy: -40.125 bonds (distance) P-C4' energy: -46.907 flat angles C4'-P-C4' energy: -47.222 flat angles P-C4'-P energy: -29.308 tors. eta vs tors. theta energy: -64.156 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: 4, replica: 4 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -622.356352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.356352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.356352 (E_RNA) where: Base-Base interactions energy: -421.240 where: short stacking energy: -174.878 Base-Backbone interact. energy: -0.828 local terms energy: -200.287733 where: bonds (distance) C4'-P energy: -36.810 bonds (distance) P-C4' energy: -40.333 flat angles C4'-P-C4' energy: -41.125 flat angles P-C4'-P energy: -34.099 tors. eta vs tors. theta energy: -47.921 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: 3 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -636.489898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.489898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.489898 (E_RNA) where: Base-Base interactions energy: -443.404 where: short stacking energy: -189.305 Base-Backbone interact. energy: 0.822 local terms energy: -193.907720 where: bonds (distance) C4'-P energy: -34.567 bonds (distance) P-C4' energy: -37.367 flat angles C4'-P-C4' energy: -37.039 flat angles P-C4'-P energy: -24.661 tors. eta vs tors. theta energy: -60.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -602.134681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.134681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.134681 (E_RNA) where: Base-Base interactions energy: -419.736 where: short stacking energy: -182.619 Base-Backbone interact. energy: -0.468 local terms energy: -181.930757 where: bonds (distance) C4'-P energy: -37.954 bonds (distance) P-C4' energy: -24.393 flat angles C4'-P-C4' energy: -32.819 flat angles P-C4'-P energy: -28.866 tors. eta vs tors. theta energy: -57.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -580.948104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.948104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.948104 (E_RNA) where: Base-Base interactions energy: -392.749 where: short stacking energy: -167.183 Base-Backbone interact. energy: -0.077 local terms energy: -188.121504 where: bonds (distance) C4'-P energy: -40.719 bonds (distance) P-C4' energy: -38.991 flat angles C4'-P-C4' energy: -40.902 flat angles P-C4'-P energy: -18.566 tors. eta vs tors. theta energy: -48.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -576.956305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.956305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.956305 (E_RNA) where: Base-Base interactions energy: -397.748 where: short stacking energy: -167.642 Base-Backbone interact. energy: -1.020 local terms energy: -178.188897 where: bonds (distance) C4'-P energy: -32.904 bonds (distance) P-C4' energy: -37.347 flat angles C4'-P-C4' energy: -37.908 flat angles P-C4'-P energy: -23.846 tors. eta vs tors. theta energy: -46.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -213.822354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.822354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.822354 (E_RNA) where: Base-Base interactions energy: -72.051 where: short stacking energy: -69.616 Base-Backbone interact. energy: -0.928 local terms energy: -140.843228 where: bonds (distance) C4'-P energy: -36.986 bonds (distance) P-C4' energy: -29.824 flat angles C4'-P-C4' energy: -40.151 flat angles P-C4'-P energy: -25.491 tors. eta vs tors. theta energy: -8.391 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: 10, replica: 2 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -183.586332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.586332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.586332 (E_RNA) where: Base-Base interactions energy: -62.112 where: short stacking energy: -61.569 Base-Backbone interact. energy: -1.831 local terms energy: -119.643516 where: bonds (distance) C4'-P energy: -26.496 bonds (distance) P-C4' energy: -37.971 flat angles C4'-P-C4' energy: -32.198 flat angles P-C4'-P energy: -19.723 tors. eta vs tors. theta energy: -3.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -731.827763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.827763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.827763 (E_RNA) where: Base-Base interactions energy: -496.132 where: short stacking energy: -203.284 Base-Backbone interact. energy: -0.824 local terms energy: -234.871484 where: bonds (distance) C4'-P energy: -39.315 bonds (distance) P-C4' energy: -47.076 flat angles C4'-P-C4' energy: -49.915 flat angles P-C4'-P energy: -31.906 tors. eta vs tors. theta energy: -66.660 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: 490 Temperature: 0.950000 Total energy: -699.418026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.418026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.418026 (E_RNA) where: Base-Base interactions energy: -467.980 where: short stacking energy: -195.545 Base-Backbone interact. energy: -0.241 local terms energy: -231.197179 where: bonds (distance) C4'-P energy: -41.325 bonds (distance) P-C4' energy: -38.097 flat angles C4'-P-C4' energy: -50.487 flat angles P-C4'-P energy: -37.899 tors. eta vs tors. theta energy: -63.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -737.146506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.146506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.146506 (E_RNA) where: Base-Base interactions energy: -520.501 where: short stacking energy: -215.328 Base-Backbone interact. energy: -1.589 local terms energy: -215.057221 where: bonds (distance) C4'-P energy: -46.073 bonds (distance) P-C4' energy: -36.409 flat angles C4'-P-C4' energy: -41.235 flat angles P-C4'-P energy: -29.009 tors. eta vs tors. theta energy: -62.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -659.692759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.692759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.692759 (E_RNA) where: Base-Base interactions energy: -450.436 where: short stacking energy: -194.641 Base-Backbone interact. energy: -0.424 local terms energy: -208.833327 where: bonds (distance) C4'-P energy: -40.983 bonds (distance) P-C4' energy: -37.209 flat angles C4'-P-C4' energy: -46.420 flat angles P-C4'-P energy: -23.364 tors. eta vs tors. theta energy: -60.856 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: 3 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -633.610172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.610172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.610172 (E_RNA) where: Base-Base interactions energy: -444.984 where: short stacking energy: -196.641 Base-Backbone interact. energy: -0.149 local terms energy: -188.477562 where: bonds (distance) C4'-P energy: -27.453 bonds (distance) P-C4' energy: -38.914 flat angles C4'-P-C4' energy: -43.457 flat angles P-C4'-P energy: -19.950 tors. eta vs tors. theta energy: -58.704 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: 6, replica: 8 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -612.867009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.867009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.867009 (E_RNA) where: Base-Base interactions energy: -423.092 where: short stacking energy: -181.467 Base-Backbone interact. energy: 0.104 local terms energy: -189.879597 where: bonds (distance) C4'-P energy: -34.117 bonds (distance) P-C4' energy: -42.167 flat angles C4'-P-C4' energy: -37.810 flat angles P-C4'-P energy: -22.815 tors. eta vs tors. theta energy: -52.971 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: 1 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -601.580637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.580637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.580637 (E_RNA) where: Base-Base interactions energy: -416.469 where: short stacking energy: -174.998 Base-Backbone interact. energy: -0.624 local terms energy: -184.487656 where: bonds (distance) C4'-P energy: -33.047 bonds (distance) P-C4' energy: -37.251 flat angles C4'-P-C4' energy: -45.542 flat angles P-C4'-P energy: -20.289 tors. eta vs tors. theta energy: -48.359 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: 6 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -558.640131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.640131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.640131 (E_RNA) where: Base-Base interactions energy: -380.668 where: short stacking energy: -156.868 Base-Backbone interact. energy: -0.259 local terms energy: -177.713285 where: bonds (distance) C4'-P energy: -33.719 bonds (distance) P-C4' energy: -41.341 flat angles C4'-P-C4' energy: -35.729 flat angles P-C4'-P energy: -27.977 tors. eta vs tors. theta energy: -38.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -196.875654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.875654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.875654 (E_RNA) where: Base-Base interactions energy: -74.747 where: short stacking energy: -60.552 Base-Backbone interact. energy: -0.432 local terms energy: -121.696608 where: bonds (distance) C4'-P energy: -33.203 bonds (distance) P-C4' energy: -40.243 flat angles C4'-P-C4' energy: -32.798 flat angles P-C4'-P energy: -12.124 tors. eta vs tors. theta energy: -3.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -186.593799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.593799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.593799 (E_RNA) where: Base-Base interactions energy: -58.223 where: short stacking energy: -47.465 Base-Backbone interact. energy: 2.422 local terms energy: -130.792420 where: bonds (distance) C4'-P energy: -34.327 bonds (distance) P-C4' energy: -42.819 flat angles C4'-P-C4' energy: -32.782 flat angles P-C4'-P energy: -22.910 tors. eta vs tors. theta energy: 2.046 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: 5 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -735.571820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.571820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.571820 (E_RNA) where: Base-Base interactions energy: -503.004 where: short stacking energy: -204.396 Base-Backbone interact. energy: -1.093 local terms energy: -231.474978 where: bonds (distance) C4'-P energy: -43.120 bonds (distance) P-C4' energy: -43.678 flat angles C4'-P-C4' energy: -43.045 flat angles P-C4'-P energy: -35.110 tors. eta vs tors. theta energy: -66.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -744.010211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.010211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.010211 (E_RNA) where: Base-Base interactions energy: -510.689 where: short stacking energy: -203.846 Base-Backbone interact. energy: -1.639 local terms energy: -231.682140 where: bonds (distance) C4'-P energy: -45.389 bonds (distance) P-C4' energy: -36.517 flat angles C4'-P-C4' energy: -48.034 flat angles P-C4'-P energy: -35.700 tors. eta vs tors. theta energy: -66.043 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: 9 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -678.775463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.775463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.775463 (E_RNA) where: Base-Base interactions energy: -462.193 where: short stacking energy: -192.796 Base-Backbone interact. energy: -0.095 local terms energy: -216.486914 where: bonds (distance) C4'-P energy: -44.125 bonds (distance) P-C4' energy: -38.022 flat angles C4'-P-C4' energy: -44.119 flat angles P-C4'-P energy: -25.083 tors. eta vs tors. theta energy: -65.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -659.368135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.368135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.368135 (E_RNA) where: Base-Base interactions energy: -455.427 where: short stacking energy: -198.094 Base-Backbone interact. energy: -0.698 local terms energy: -203.243646 where: bonds (distance) C4'-P energy: -35.128 bonds (distance) P-C4' energy: -39.236 flat angles C4'-P-C4' energy: -38.481 flat angles P-C4'-P energy: -28.510 tors. eta vs tors. theta energy: -61.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -611.716198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.716198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.716198 (E_RNA) where: Base-Base interactions energy: -419.609 where: short stacking energy: -178.619 Base-Backbone interact. energy: 2.040 local terms energy: -194.147214 where: bonds (distance) C4'-P energy: -28.662 bonds (distance) P-C4' energy: -43.020 flat angles C4'-P-C4' energy: -44.515 flat angles P-C4'-P energy: -30.693 tors. eta vs tors. theta energy: -47.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -619.632129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.632129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.632129 (E_RNA) where: Base-Base interactions energy: -406.520 where: short stacking energy: -173.976 Base-Backbone interact. energy: -0.562 local terms energy: -212.550360 where: bonds (distance) C4'-P energy: -38.884 bonds (distance) P-C4' energy: -41.504 flat angles C4'-P-C4' energy: -45.389 flat angles P-C4'-P energy: -30.740 tors. eta vs tors. theta energy: -56.034 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: 8 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -602.028278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.028278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.028278 (E_RNA) where: Base-Base interactions energy: -404.909 where: short stacking energy: -167.233 Base-Backbone interact. energy: -0.281 local terms energy: -196.837989 where: bonds (distance) C4'-P energy: -39.602 bonds (distance) P-C4' energy: -30.486 flat angles C4'-P-C4' energy: -47.207 flat angles P-C4'-P energy: -31.476 tors. eta vs tors. theta energy: -48.068 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: 6 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -539.649297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.649297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.649297 (E_RNA) where: Base-Base interactions energy: -366.904 where: short stacking energy: -166.178 Base-Backbone interact. energy: 0.645 local terms energy: -173.390673 where: bonds (distance) C4'-P energy: -29.685 bonds (distance) P-C4' energy: -36.738 flat angles C4'-P-C4' energy: -38.302 flat angles P-C4'-P energy: -24.666 tors. eta vs tors. theta energy: -43.999 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: 2 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -193.659995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.659995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.659995 (E_RNA) where: Base-Base interactions energy: -67.171 where: short stacking energy: -58.479 Base-Backbone interact. energy: -1.854 local terms energy: -124.634519 where: bonds (distance) C4'-P energy: -38.325 bonds (distance) P-C4' energy: -28.660 flat angles C4'-P-C4' energy: -35.796 flat angles P-C4'-P energy: -21.048 tors. eta vs tors. theta energy: -0.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -187.471079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.471079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.471079 (E_RNA) where: Base-Base interactions energy: -65.636 where: short stacking energy: -59.334 Base-Backbone interact. energy: 0.758 local terms energy: -122.592461 where: bonds (distance) C4'-P energy: -39.564 bonds (distance) P-C4' energy: -40.542 flat angles C4'-P-C4' energy: -27.055 flat angles P-C4'-P energy: -15.033 tors. eta vs tors. theta energy: -0.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -739.331290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.331290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.331290 (E_RNA) where: Base-Base interactions energy: -524.219 where: short stacking energy: -209.772 Base-Backbone interact. energy: -0.530 local terms energy: -214.582015 where: bonds (distance) C4'-P energy: -42.822 bonds (distance) P-C4' energy: -37.651 flat angles C4'-P-C4' energy: -45.914 flat angles P-C4'-P energy: -23.576 tors. eta vs tors. theta energy: -64.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -733.654142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.654142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.654142 (E_RNA) where: Base-Base interactions energy: -507.461 where: short stacking energy: -206.444 Base-Backbone interact. energy: -0.985 local terms energy: -225.207528 where: bonds (distance) C4'-P energy: -36.437 bonds (distance) P-C4' energy: -42.158 flat angles C4'-P-C4' energy: -48.031 flat angles P-C4'-P energy: -33.553 tors. eta vs tors. theta energy: -65.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -668.489592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.489592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.489592 (E_RNA) where: Base-Base interactions energy: -453.855 where: short stacking energy: -182.054 Base-Backbone interact. energy: -0.636 local terms energy: -213.998424 where: bonds (distance) C4'-P energy: -40.121 bonds (distance) P-C4' energy: -40.981 flat angles C4'-P-C4' energy: -40.921 flat angles P-C4'-P energy: -35.192 tors. eta vs tors. theta energy: -56.784 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: 3 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -668.052826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.052826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.052826 (E_RNA) where: Base-Base interactions energy: -456.997 where: short stacking energy: -198.671 Base-Backbone interact. energy: 0.503 local terms energy: -211.558094 where: bonds (distance) C4'-P energy: -40.259 bonds (distance) P-C4' energy: -35.916 flat angles C4'-P-C4' energy: -39.112 flat angles P-C4'-P energy: -31.830 tors. eta vs tors. theta energy: -64.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -622.938244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.938244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.938244 (E_RNA) where: Base-Base interactions energy: -427.264 where: short stacking energy: -185.318 Base-Backbone interact. energy: -0.016 local terms energy: -195.658123 where: bonds (distance) C4'-P energy: -40.881 bonds (distance) P-C4' energy: -32.650 flat angles C4'-P-C4' energy: -40.816 flat angles P-C4'-P energy: -25.955 tors. eta vs tors. theta energy: -55.357 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: 1 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -598.306618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.306618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.306618 (E_RNA) where: Base-Base interactions energy: -404.970 where: short stacking energy: -175.850 Base-Backbone interact. energy: -0.653 local terms energy: -192.683820 where: bonds (distance) C4'-P energy: -35.915 bonds (distance) P-C4' energy: -33.840 flat angles C4'-P-C4' energy: -37.989 flat angles P-C4'-P energy: -32.830 tors. eta vs tors. theta energy: -52.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -572.591538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.591538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.591538 (E_RNA) where: Base-Base interactions energy: -386.445 where: short stacking energy: -155.202 Base-Backbone interact. energy: -0.649 local terms energy: -185.497927 where: bonds (distance) C4'-P energy: -33.660 bonds (distance) P-C4' energy: -46.502 flat angles C4'-P-C4' energy: -34.783 flat angles P-C4'-P energy: -26.788 tors. eta vs tors. theta energy: -43.765 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: 8, replica: 6 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -544.631487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.631487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.631487 (E_RNA) where: Base-Base interactions energy: -375.543 where: short stacking energy: -164.050 Base-Backbone interact. energy: -0.842 local terms energy: -168.246515 where: bonds (distance) C4'-P energy: -28.417 bonds (distance) P-C4' energy: -31.615 flat angles C4'-P-C4' energy: -38.512 flat angles P-C4'-P energy: -26.835 tors. eta vs tors. theta energy: -42.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -196.697886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.697886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.697886 (E_RNA) where: Base-Base interactions energy: -75.149 where: short stacking energy: -70.940 Base-Backbone interact. energy: -0.988 local terms energy: -120.560536 where: bonds (distance) C4'-P energy: -41.393 bonds (distance) P-C4' energy: -35.694 flat angles C4'-P-C4' energy: -21.893 flat angles P-C4'-P energy: -17.398 tors. eta vs tors. theta energy: -4.183 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: 10, replica: 2 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -181.482875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.482875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.482875 (E_RNA) where: Base-Base interactions energy: -60.846 where: short stacking energy: -46.645 Base-Backbone interact. energy: 0.119 local terms energy: -120.756270 where: bonds (distance) C4'-P energy: -39.047 bonds (distance) P-C4' energy: -44.002 flat angles C4'-P-C4' energy: -27.078 flat angles P-C4'-P energy: -13.756 tors. eta vs tors. theta energy: 3.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -729.650383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.650383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.650383 (E_RNA) where: Base-Base interactions energy: -509.048 where: short stacking energy: -199.122 Base-Backbone interact. energy: -0.517 local terms energy: -220.085912 where: bonds (distance) C4'-P energy: -37.561 bonds (distance) P-C4' energy: -43.018 flat angles C4'-P-C4' energy: -44.020 flat angles P-C4'-P energy: -33.007 tors. eta vs tors. theta energy: -62.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -725.132098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.132098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.132098 (E_RNA) where: Base-Base interactions energy: -504.436 where: short stacking energy: -215.921 Base-Backbone interact. energy: -1.902 local terms energy: -218.793705 where: bonds (distance) C4'-P energy: -39.450 bonds (distance) P-C4' energy: -41.595 flat angles C4'-P-C4' energy: -46.020 flat angles P-C4'-P energy: -21.538 tors. eta vs tors. theta energy: -70.191 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: 493 Temperature: 1.000000 Total energy: -673.105654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.105654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.105654 (E_RNA) where: Base-Base interactions energy: -453.236 where: short stacking energy: -194.295 Base-Backbone interact. energy: -0.130 local terms energy: -219.738970 where: bonds (distance) C4'-P energy: -38.973 bonds (distance) P-C4' energy: -37.855 flat angles C4'-P-C4' energy: -49.918 flat angles P-C4'-P energy: -32.313 tors. eta vs tors. theta energy: -60.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -669.492966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.492966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.492966 (E_RNA) where: Base-Base interactions energy: -449.336 where: short stacking energy: -201.297 Base-Backbone interact. energy: -0.113 local terms energy: -220.043264 where: bonds (distance) C4'-P energy: -42.383 bonds (distance) P-C4' energy: -34.730 flat angles C4'-P-C4' energy: -46.827 flat angles P-C4'-P energy: -29.916 tors. eta vs tors. theta energy: -66.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -635.597880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.597880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.597880 (E_RNA) where: Base-Base interactions energy: -419.152 where: short stacking energy: -189.699 Base-Backbone interact. energy: 0.500 local terms energy: -216.946523 where: bonds (distance) C4'-P energy: -34.280 bonds (distance) P-C4' energy: -38.916 flat angles C4'-P-C4' energy: -45.970 flat angles P-C4'-P energy: -36.893 tors. eta vs tors. theta energy: -60.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -612.520562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.520562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.520562 (E_RNA) where: Base-Base interactions energy: -410.690 where: short stacking energy: -169.719 Base-Backbone interact. energy: -0.071 local terms energy: -201.759862 where: bonds (distance) C4'-P energy: -37.127 bonds (distance) P-C4' energy: -35.979 flat angles C4'-P-C4' energy: -49.755 flat angles P-C4'-P energy: -22.937 tors. eta vs tors. theta energy: -55.962 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: 1 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -577.317870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.317870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.317870 (E_RNA) where: Base-Base interactions energy: -405.509 where: short stacking energy: -167.961 Base-Backbone interact. energy: -1.416 local terms energy: -170.393718 where: bonds (distance) C4'-P energy: -37.544 bonds (distance) P-C4' energy: -30.716 flat angles C4'-P-C4' energy: -32.716 flat angles P-C4'-P energy: -25.199 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: 8, replica: 6 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -544.951928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.951928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.951928 (E_RNA) where: Base-Base interactions energy: -357.972 where: short stacking energy: -148.563 Base-Backbone interact. energy: 0.158 local terms energy: -187.138073 where: bonds (distance) C4'-P energy: -36.165 bonds (distance) P-C4' energy: -38.373 flat angles C4'-P-C4' energy: -44.291 flat angles P-C4'-P energy: -26.279 tors. eta vs tors. theta energy: -42.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -236.213887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.213887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.213887 (E_RNA) where: Base-Base interactions energy: -120.218 where: short stacking energy: -77.952 Base-Backbone interact. energy: 0.977 local terms energy: -116.973102 where: bonds (distance) C4'-P energy: -34.460 bonds (distance) P-C4' energy: -25.784 flat angles C4'-P-C4' energy: -29.663 flat angles P-C4'-P energy: -23.464 tors. eta vs tors. theta energy: -3.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -186.904570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.904570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.904570 (E_RNA) where: Base-Base interactions energy: -65.024 where: short stacking energy: -43.969 Base-Backbone interact. energy: 0.373 local terms energy: -122.253799 where: bonds (distance) C4'-P energy: -33.573 bonds (distance) P-C4' energy: -41.235 flat angles C4'-P-C4' energy: -32.916 flat angles P-C4'-P energy: -12.179 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: 494 Temperature: 0.900000 Total energy: -744.511453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.511453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.511453 (E_RNA) where: Base-Base interactions energy: -518.775 where: short stacking energy: -214.470 Base-Backbone interact. energy: 0.010 local terms energy: -225.746243 where: bonds (distance) C4'-P energy: -34.061 bonds (distance) P-C4' energy: -44.463 flat angles C4'-P-C4' energy: -49.242 flat angles P-C4'-P energy: -30.320 tors. eta vs tors. theta energy: -67.661 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: 10 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -723.626100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.626100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.626100 (E_RNA) where: Base-Base interactions energy: -504.611 where: short stacking energy: -196.246 Base-Backbone interact. energy: -0.085 local terms energy: -218.930735 where: bonds (distance) C4'-P energy: -45.751 bonds (distance) P-C4' energy: -40.097 flat angles C4'-P-C4' energy: -44.712 flat angles P-C4'-P energy: -29.339 tors. eta vs tors. theta energy: -59.031 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: 9 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -698.136363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.136363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.136363 (E_RNA) where: Base-Base interactions energy: -475.911 where: short stacking energy: -209.802 Base-Backbone interact. energy: -0.165 local terms energy: -222.060954 where: bonds (distance) C4'-P energy: -31.289 bonds (distance) P-C4' energy: -45.406 flat angles C4'-P-C4' energy: -48.840 flat angles P-C4'-P energy: -34.169 tors. eta vs tors. theta energy: -62.357 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: 3 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -672.366835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.366835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.366835 (E_RNA) where: Base-Base interactions energy: -458.345 where: short stacking energy: -199.532 Base-Backbone interact. energy: 0.760 local terms energy: -214.782579 where: bonds (distance) C4'-P energy: -44.470 bonds (distance) P-C4' energy: -35.022 flat angles C4'-P-C4' energy: -46.143 flat angles P-C4'-P energy: -24.990 tors. eta vs tors. theta energy: -64.158 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: 5, replica: 8 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -629.610727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.610727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.610727 (E_RNA) where: Base-Base interactions energy: -446.730 where: short stacking energy: -195.643 Base-Backbone interact. energy: -0.280 local terms energy: -182.600414 where: bonds (distance) C4'-P energy: -30.149 bonds (distance) P-C4' energy: -40.250 flat angles C4'-P-C4' energy: -40.269 flat angles P-C4'-P energy: -23.952 tors. eta vs tors. theta energy: -47.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -628.153528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.153528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.153528 (E_RNA) where: Base-Base interactions energy: -425.366 where: short stacking energy: -178.531 Base-Backbone interact. energy: -0.188 local terms energy: -202.599193 where: bonds (distance) C4'-P energy: -32.480 bonds (distance) P-C4' energy: -45.202 flat angles C4'-P-C4' energy: -40.361 flat angles P-C4'-P energy: -28.822 tors. eta vs tors. theta energy: -55.734 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: 1 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -600.569860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.569860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.569860 (E_RNA) where: Base-Base interactions energy: -414.424 where: short stacking energy: -172.202 Base-Backbone interact. energy: 1.228 local terms energy: -187.373550 where: bonds (distance) C4'-P energy: -32.572 bonds (distance) P-C4' energy: -42.654 flat angles C4'-P-C4' energy: -41.823 flat angles P-C4'-P energy: -21.104 tors. eta vs tors. theta energy: -49.219 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: 6 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -516.035450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.035450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.035450 (E_RNA) where: Base-Base interactions energy: -346.536 where: short stacking energy: -139.817 Base-Backbone interact. energy: 0.457 local terms energy: -169.955963 where: bonds (distance) C4'-P energy: -44.234 bonds (distance) P-C4' energy: -31.182 flat angles C4'-P-C4' energy: -31.366 flat angles P-C4'-P energy: -25.238 tors. eta vs tors. theta energy: -37.936 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: 7 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -249.312588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.312588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.312588 (E_RNA) where: Base-Base interactions energy: -127.212 where: short stacking energy: -57.376 Base-Backbone interact. energy: 1.128 local terms energy: -123.229318 where: bonds (distance) C4'-P energy: -36.103 bonds (distance) P-C4' energy: -42.145 flat angles C4'-P-C4' energy: -29.948 flat angles P-C4'-P energy: -21.132 tors. eta vs tors. theta energy: 6.098 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: 2 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -178.163009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.163009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.163009 (E_RNA) where: Base-Base interactions energy: -54.529 where: short stacking energy: -44.042 Base-Backbone interact. energy: 0.057 local terms energy: -123.690626 where: bonds (distance) C4'-P energy: -33.677 bonds (distance) P-C4' energy: -42.228 flat angles C4'-P-C4' energy: -30.044 flat angles P-C4'-P energy: -24.793 tors. eta vs tors. theta energy: 7.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -747.849890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.849890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.849890 (E_RNA) where: Base-Base interactions energy: -512.123 where: short stacking energy: -221.271 Base-Backbone interact. energy: -1.254 local terms energy: -234.472785 where: bonds (distance) C4'-P energy: -42.092 bonds (distance) P-C4' energy: -45.328 flat angles C4'-P-C4' energy: -51.104 flat angles P-C4'-P energy: -27.357 tors. eta vs tors. theta energy: -68.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 495 Temperature: 0.950000 Total energy: -698.585809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.585809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.585809 (E_RNA) where: Base-Base interactions energy: -466.232 where: short stacking energy: -214.906 Base-Backbone interact. energy: -0.708 local terms energy: -231.646734 where: bonds (distance) C4'-P energy: -41.865 bonds (distance) P-C4' energy: -38.943 flat angles C4'-P-C4' energy: -50.022 flat angles P-C4'-P energy: -34.557 tors. eta vs tors. theta energy: -66.260 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: 10 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -673.784212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.784212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.784212 (E_RNA) where: Base-Base interactions energy: -472.216 where: short stacking energy: -200.645 Base-Backbone interact. energy: 4.131 local terms energy: -205.698732 where: bonds (distance) C4'-P energy: -38.558 bonds (distance) P-C4' energy: -41.014 flat angles C4'-P-C4' energy: -42.762 flat angles P-C4'-P energy: -27.176 tors. eta vs tors. theta energy: -56.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -658.746898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.746898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.746898 (E_RNA) where: Base-Base interactions energy: -452.701 where: short stacking energy: -207.361 Base-Backbone interact. energy: -0.096 local terms energy: -205.949469 where: bonds (distance) C4'-P energy: -31.486 bonds (distance) P-C4' energy: -42.318 flat angles C4'-P-C4' energy: -41.775 flat angles P-C4'-P energy: -22.897 tors. eta vs tors. theta energy: -67.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -642.371954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.371954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.371954 (E_RNA) where: Base-Base interactions energy: -443.758 where: short stacking energy: -174.678 Base-Backbone interact. energy: -0.605 local terms energy: -198.008451 where: bonds (distance) C4'-P energy: -39.403 bonds (distance) P-C4' energy: -34.790 flat angles C4'-P-C4' energy: -44.972 flat angles P-C4'-P energy: -23.775 tors. eta vs tors. theta energy: -55.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -631.287157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.287157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.287157 (E_RNA) where: Base-Base interactions energy: -430.652 where: short stacking energy: -188.102 Base-Backbone interact. energy: -0.399 local terms energy: -200.236581 where: bonds (distance) C4'-P energy: -39.989 bonds (distance) P-C4' energy: -28.181 flat angles C4'-P-C4' energy: -44.696 flat angles P-C4'-P energy: -31.449 tors. eta vs tors. theta energy: -55.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -607.474437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.474437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.474437 (E_RNA) where: Base-Base interactions energy: -421.313 where: short stacking energy: -173.173 Base-Backbone interact. energy: -0.574 local terms energy: -185.587032 where: bonds (distance) C4'-P energy: -36.577 bonds (distance) P-C4' energy: -37.942 flat angles C4'-P-C4' energy: -38.853 flat angles P-C4'-P energy: -20.270 tors. eta vs tors. theta energy: -51.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -534.222463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.222463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.222463 (E_RNA) where: Base-Base interactions energy: -368.063 where: short stacking energy: -162.609 Base-Backbone interact. energy: -0.041 local terms energy: -166.118682 where: bonds (distance) C4'-P energy: -28.105 bonds (distance) P-C4' energy: -30.321 flat angles C4'-P-C4' energy: -38.880 flat angles P-C4'-P energy: -30.617 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: 9, replica: 7 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -235.528105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.528105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.528105 (E_RNA) where: Base-Base interactions energy: -112.935 where: short stacking energy: -74.447 Base-Backbone interact. energy: 0.435 local terms energy: -123.028555 where: bonds (distance) C4'-P energy: -32.021 bonds (distance) P-C4' energy: -38.153 flat angles C4'-P-C4' energy: -27.563 flat angles P-C4'-P energy: -19.090 tors. eta vs tors. theta energy: -6.201 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: 495 Temperature: 1.350000 Total energy: -187.218317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.218317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.218317 (E_RNA) where: Base-Base interactions energy: -79.386 where: short stacking energy: -61.183 Base-Backbone interact. energy: 3.206 local terms energy: -111.037579 where: bonds (distance) C4'-P energy: -24.340 bonds (distance) P-C4' energy: -26.401 flat angles C4'-P-C4' energy: -33.228 flat angles P-C4'-P energy: -22.001 tors. eta vs tors. theta energy: -5.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -745.308345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.308345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.308345 (E_RNA) where: Base-Base interactions energy: -514.671 where: short stacking energy: -225.929 Base-Backbone interact. energy: 1.089 local terms energy: -231.725814 where: bonds (distance) C4'-P energy: -39.952 bonds (distance) P-C4' energy: -40.245 flat angles C4'-P-C4' energy: -46.929 flat angles P-C4'-P energy: -37.285 tors. eta vs tors. theta energy: -67.314 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: 9 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -689.644628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.644628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.644628 (E_RNA) where: Base-Base interactions energy: -472.274 where: short stacking energy: -207.123 Base-Backbone interact. energy: -0.173 local terms energy: -217.197946 where: bonds (distance) C4'-P energy: -43.993 bonds (distance) P-C4' energy: -38.358 flat angles C4'-P-C4' energy: -45.504 flat angles P-C4'-P energy: -27.169 tors. eta vs tors. theta energy: -62.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -671.933033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.933033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.933033 (E_RNA) where: Base-Base interactions energy: -465.459 where: short stacking energy: -195.008 Base-Backbone interact. energy: -0.234 local terms energy: -206.239202 where: bonds (distance) C4'-P energy: -31.519 bonds (distance) P-C4' energy: -35.526 flat angles C4'-P-C4' energy: -45.664 flat angles P-C4'-P energy: -30.139 tors. eta vs tors. theta energy: -63.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -680.643879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.643879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.643879 (E_RNA) where: Base-Base interactions energy: -468.810 where: short stacking energy: -193.237 Base-Backbone interact. energy: 1.210 local terms energy: -213.043941 where: bonds (distance) C4'-P energy: -35.966 bonds (distance) P-C4' energy: -40.596 flat angles C4'-P-C4' energy: -45.839 flat angles P-C4'-P energy: -27.607 tors. eta vs tors. theta energy: -63.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -636.766500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.766500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.766500 (E_RNA) where: Base-Base interactions energy: -431.568 where: short stacking energy: -178.085 Base-Backbone interact. energy: -0.603 local terms energy: -204.595476 where: bonds (distance) C4'-P energy: -38.211 bonds (distance) P-C4' energy: -39.719 flat angles C4'-P-C4' energy: -43.329 flat angles P-C4'-P energy: -26.565 tors. eta vs tors. theta energy: -56.772 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: 8 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -602.260299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.260299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.260299 (E_RNA) where: Base-Base interactions energy: -408.230 where: short stacking energy: -162.551 Base-Backbone interact. energy: 1.349 local terms energy: -195.379585 where: bonds (distance) C4'-P energy: -40.523 bonds (distance) P-C4' energy: -36.907 flat angles C4'-P-C4' energy: -46.216 flat angles P-C4'-P energy: -27.406 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: 7, replica: 1 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -590.905788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.905788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.905788 (E_RNA) where: Base-Base interactions energy: -388.716 where: short stacking energy: -160.086 Base-Backbone interact. energy: -0.416 local terms energy: -201.773828 where: bonds (distance) C4'-P energy: -31.988 bonds (distance) P-C4' energy: -43.553 flat angles C4'-P-C4' energy: -44.143 flat angles P-C4'-P energy: -35.705 tors. eta vs tors. theta energy: -46.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -549.218371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.218371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.218371 (E_RNA) where: Base-Base interactions energy: -367.446 where: short stacking energy: -157.419 Base-Backbone interact. energy: -0.213 local terms energy: -181.559833 where: bonds (distance) C4'-P energy: -41.013 bonds (distance) P-C4' energy: -34.085 flat angles C4'-P-C4' energy: -43.693 flat angles P-C4'-P energy: -21.645 tors. eta vs tors. theta energy: -41.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -247.310939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.310939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.310939 (E_RNA) where: Base-Base interactions energy: -121.581 where: short stacking energy: -69.719 Base-Backbone interact. energy: -0.632 local terms energy: -125.098230 where: bonds (distance) C4'-P energy: -34.363 bonds (distance) P-C4' energy: -32.903 flat angles C4'-P-C4' energy: -22.594 flat angles P-C4'-P energy: -24.103 tors. eta vs tors. theta energy: -11.134 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: 7 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -229.209703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.209703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.209703 (E_RNA) where: Base-Base interactions energy: -107.968 where: short stacking energy: -52.105 Base-Backbone interact. energy: -0.863 local terms energy: -120.378522 where: bonds (distance) C4'-P energy: -32.090 bonds (distance) P-C4' energy: -37.993 flat angles C4'-P-C4' energy: -38.114 flat angles P-C4'-P energy: -22.437 tors. eta vs tors. theta energy: 10.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -742.583348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.583348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.583348 (E_RNA) where: Base-Base interactions energy: -521.031 where: short stacking energy: -217.156 Base-Backbone interact. energy: -1.296 local terms energy: -220.256168 where: bonds (distance) C4'-P energy: -41.919 bonds (distance) P-C4' energy: -34.592 flat angles C4'-P-C4' energy: -46.468 flat angles P-C4'-P energy: -30.641 tors. eta vs tors. theta energy: -66.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 497 Temperature: 0.950000 Total energy: -689.546630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.546630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.546630 (E_RNA) where: Base-Base interactions energy: -460.042 where: short stacking energy: -203.122 Base-Backbone interact. energy: -0.327 local terms energy: -229.177076 where: bonds (distance) C4'-P energy: -40.660 bonds (distance) P-C4' energy: -43.351 flat angles C4'-P-C4' energy: -47.625 flat angles P-C4'-P energy: -33.436 tors. eta vs tors. theta energy: -64.105 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: 3 ===================================== Write number: 497 Temperature: 1.000000 Total energy: -673.832696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.832696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.832696 (E_RNA) where: Base-Base interactions energy: -449.502 where: short stacking energy: -197.412 Base-Backbone interact. energy: 0.577 local terms energy: -224.908065 where: bonds (distance) C4'-P energy: -45.646 bonds (distance) P-C4' energy: -40.653 flat angles C4'-P-C4' energy: -43.313 flat angles P-C4'-P energy: -31.198 tors. eta vs tors. theta energy: -64.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 497 Temperature: 1.050000 Total energy: -680.833852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.833852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.833852 (E_RNA) where: Base-Base interactions energy: -455.559 where: short stacking energy: -199.026 Base-Backbone interact. energy: -0.634 local terms energy: -224.640852 where: bonds (distance) C4'-P energy: -41.033 bonds (distance) P-C4' energy: -44.632 flat angles C4'-P-C4' energy: -47.302 flat angles P-C4'-P energy: -34.548 tors. eta vs tors. theta energy: -57.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 497 Temperature: 1.100000 Total energy: -627.681958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.681958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.681958 (E_RNA) where: Base-Base interactions energy: -420.173 where: short stacking energy: -186.593 Base-Backbone interact. energy: -0.101 local terms energy: -207.407639 where: bonds (distance) C4'-P energy: -35.637 bonds (distance) P-C4' energy: -37.784 flat angles C4'-P-C4' energy: -48.513 flat angles P-C4'-P energy: -27.808 tors. eta vs tors. theta energy: -57.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 497 Temperature: 1.150000 Total energy: -632.033121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.033121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.033121 (E_RNA) where: Base-Base interactions energy: -442.920 where: short stacking energy: -186.896 Base-Backbone interact. energy: -0.276 local terms energy: -188.836976 where: bonds (distance) C4'-P energy: -27.375 bonds (distance) P-C4' energy: -37.433 flat angles C4'-P-C4' energy: -39.778 flat angles P-C4'-P energy: -27.111 tors. eta vs tors. theta energy: -57.140 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: 497 Temperature: 1.200000 Total energy: -613.812118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.812118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.812118 (E_RNA) where: Base-Base interactions energy: -407.577 where: short stacking energy: -180.858 Base-Backbone interact. energy: -0.454 local terms energy: -205.781279 where: bonds (distance) C4'-P energy: -38.408 bonds (distance) P-C4' energy: -45.374 flat angles C4'-P-C4' energy: -40.396 flat angles P-C4'-P energy: -32.803 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: 8, replica: 6 ===================================== Write number: 497 Temperature: 1.250000 Total energy: -563.540481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.540481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.540481 (E_RNA) where: Base-Base interactions energy: -370.926 where: short stacking energy: -154.330 Base-Backbone interact. energy: -0.187 local terms energy: -192.427589 where: bonds (distance) C4'-P energy: -39.531 bonds (distance) P-C4' energy: -37.623 flat angles C4'-P-C4' energy: -37.209 flat angles P-C4'-P energy: -26.114 tors. eta vs tors. theta energy: -51.951 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: 2 ===================================== Write number: 497 Temperature: 1.300000 Total energy: -239.602671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.602671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.602671 (E_RNA) where: Base-Base interactions energy: -121.248 where: short stacking energy: -71.386 Base-Backbone interact. energy: -1.032 local terms energy: -117.322203 where: bonds (distance) C4'-P energy: -40.476 bonds (distance) P-C4' energy: -22.934 flat angles C4'-P-C4' energy: -30.655 flat angles P-C4'-P energy: -10.860 tors. eta vs tors. theta energy: -12.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -218.693747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.693747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.693747 (E_RNA) where: Base-Base interactions energy: -99.258 where: short stacking energy: -73.663 Base-Backbone interact. energy: -0.457 local terms energy: -118.978559 where: bonds (distance) C4'-P energy: -28.837 bonds (distance) P-C4' energy: -35.130 flat angles C4'-P-C4' energy: -29.444 flat angles P-C4'-P energy: -20.978 tors. eta vs tors. theta energy: -4.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -707.479916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.479916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.479916 (E_RNA) where: Base-Base interactions energy: -477.794 where: short stacking energy: -214.500 Base-Backbone interact. energy: 1.391 local terms energy: -231.076889 where: bonds (distance) C4'-P energy: -38.085 bonds (distance) P-C4' energy: -43.066 flat angles C4'-P-C4' energy: -47.413 flat angles P-C4'-P energy: -36.397 tors. eta vs tors. theta energy: -66.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 498 Temperature: 0.950000 Total energy: -722.800677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.800677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.800677 (E_RNA) where: Base-Base interactions energy: -494.538 where: short stacking energy: -201.502 Base-Backbone interact. energy: 0.603 local terms energy: -228.866107 where: bonds (distance) C4'-P energy: -43.080 bonds (distance) P-C4' energy: -42.592 flat angles C4'-P-C4' energy: -43.165 flat angles P-C4'-P energy: -33.524 tors. eta vs tors. theta energy: -66.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 498 Temperature: 1.000000 Total energy: -671.588507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.588507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.588507 (E_RNA) where: Base-Base interactions energy: -451.190 where: short stacking energy: -203.140 Base-Backbone interact. energy: -0.184 local terms energy: -220.214707 where: bonds (distance) C4'-P energy: -39.532 bonds (distance) P-C4' energy: -42.981 flat angles C4'-P-C4' energy: -49.904 flat angles P-C4'-P energy: -25.701 tors. eta vs tors. theta energy: -62.097 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: 4, replica: 10 ===================================== Write number: 498 Temperature: 1.050000 Total energy: -655.943777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.943777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.943777 (E_RNA) where: Base-Base interactions energy: -446.130 where: short stacking energy: -187.667 Base-Backbone interact. energy: -1.290 local terms energy: -208.524291 where: bonds (distance) C4'-P energy: -40.371 bonds (distance) P-C4' energy: -40.519 flat angles C4'-P-C4' energy: -37.951 flat angles P-C4'-P energy: -29.647 tors. eta vs tors. theta energy: -60.036 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: 8 ===================================== Write number: 498 Temperature: 1.100000 Total energy: -636.575361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.575361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.575361 (E_RNA) where: Base-Base interactions energy: -443.178 where: short stacking energy: -186.765 Base-Backbone interact. energy: -0.337 local terms energy: -193.061117 where: bonds (distance) C4'-P energy: -36.505 bonds (distance) P-C4' energy: -24.817 flat angles C4'-P-C4' energy: -38.508 flat angles P-C4'-P energy: -33.659 tors. eta vs tors. theta energy: -59.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 498 Temperature: 1.150000 Total energy: -591.682165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.682165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.682165 (E_RNA) where: Base-Base interactions energy: -402.630 where: short stacking energy: -168.585 Base-Backbone interact. energy: 0.180 local terms energy: -189.232443 where: bonds (distance) C4'-P energy: -33.533 bonds (distance) P-C4' energy: -37.868 flat angles C4'-P-C4' energy: -40.870 flat angles P-C4'-P energy: -27.678 tors. eta vs tors. theta energy: -49.282 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: 7, replica: 1 ===================================== Write number: 498 Temperature: 1.200000 Total energy: -597.001521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.001521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.001521 (E_RNA) where: Base-Base interactions energy: -419.603 where: short stacking energy: -176.923 Base-Backbone interact. energy: -0.096 local terms energy: -177.302522 where: bonds (distance) C4'-P energy: -25.686 bonds (distance) P-C4' energy: -31.820 flat angles C4'-P-C4' energy: -37.832 flat angles P-C4'-P energy: -26.383 tors. eta vs tors. theta energy: -55.582 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: 6 ===================================== Write number: 498 Temperature: 1.250000 Total energy: -537.884547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.884547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.884547 (E_RNA) where: Base-Base interactions energy: -362.649 where: short stacking energy: -142.717 Base-Backbone interact. energy: -0.453 local terms energy: -174.781775 where: bonds (distance) C4'-P energy: -28.689 bonds (distance) P-C4' energy: -38.445 flat angles C4'-P-C4' energy: -35.108 flat angles P-C4'-P energy: -28.700 tors. eta vs tors. theta energy: -43.840 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: 9, replica: 2 ===================================== Write number: 498 Temperature: 1.300000 Total energy: -266.429656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.429656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.429656 (E_RNA) where: Base-Base interactions energy: -128.276 where: short stacking energy: -83.196 Base-Backbone interact. energy: -0.521 local terms energy: -137.632008 where: bonds (distance) C4'-P energy: -38.652 bonds (distance) P-C4' energy: -45.288 flat angles C4'-P-C4' energy: -25.451 flat angles P-C4'-P energy: -14.890 tors. eta vs tors. theta energy: -13.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 498 Temperature: 1.350000 Total energy: -169.149951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.149951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.149951 (E_RNA) where: Base-Base interactions energy: -57.363 where: short stacking energy: -49.171 Base-Backbone interact. energy: 5.163 local terms energy: -116.950202 where: bonds (distance) C4'-P energy: -30.470 bonds (distance) P-C4' energy: -42.323 flat angles C4'-P-C4' energy: -26.884 flat angles P-C4'-P energy: -21.091 tors. eta vs tors. theta energy: 3.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 499 Temperature: 0.900000 Total energy: -705.459280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.459280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.459280 (E_RNA) where: Base-Base interactions energy: -480.298 where: short stacking energy: -207.818 Base-Backbone interact. energy: -0.997 local terms energy: -224.163843 where: bonds (distance) C4'-P energy: -43.948 bonds (distance) P-C4' energy: -37.663 flat angles C4'-P-C4' energy: -44.357 flat angles P-C4'-P energy: -36.008 tors. eta vs tors. theta energy: -62.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 499 Temperature: 0.950000 Total energy: -692.406409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.406409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.406409 (E_RNA) where: Base-Base interactions energy: -469.879 where: short stacking energy: -201.509 Base-Backbone interact. energy: -0.051 local terms energy: -222.476333 where: bonds (distance) C4'-P energy: -37.995 bonds (distance) P-C4' energy: -47.135 flat angles C4'-P-C4' energy: -40.907 flat angles P-C4'-P energy: -32.035 tors. eta vs tors. theta energy: -64.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 499 Temperature: 1.000000 Total energy: -690.446775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.446775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.446775 (E_RNA) where: Base-Base interactions energy: -465.209 where: short stacking energy: -195.032 Base-Backbone interact. energy: 0.287 local terms energy: -225.524600 where: bonds (distance) C4'-P energy: -42.113 bonds (distance) P-C4' energy: -44.810 flat angles C4'-P-C4' energy: -41.900 flat angles P-C4'-P energy: -34.209 tors. eta vs tors. theta energy: -62.493 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: 8 ===================================== Write number: 499 Temperature: 1.050000 Total energy: -653.923473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.923473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.923473 (E_RNA) where: Base-Base interactions energy: -436.533 where: short stacking energy: -188.550 Base-Backbone interact. energy: -0.259 local terms energy: -217.131642 where: bonds (distance) C4'-P energy: -32.287 bonds (distance) P-C4' energy: -45.316 flat angles C4'-P-C4' energy: -47.848 flat angles P-C4'-P energy: -32.335 tors. eta vs tors. theta energy: -59.346 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: 10 ===================================== Write number: 499 Temperature: 1.100000 Total energy: -653.732165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.732165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.732165 (E_RNA) where: Base-Base interactions energy: -438.585 where: short stacking energy: -186.725 Base-Backbone interact. energy: 0.350 local terms energy: -215.497175 where: bonds (distance) C4'-P energy: -40.111 bonds (distance) P-C4' energy: -45.828 flat angles C4'-P-C4' energy: -42.909 flat angles P-C4'-P energy: -34.244 tors. eta vs tors. theta energy: -52.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 499 Temperature: 1.150000 Total energy: -595.514993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.514993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.514993 (E_RNA) where: Base-Base interactions energy: -406.029 where: short stacking energy: -171.687 Base-Backbone interact. energy: -0.428 local terms energy: -189.058180 where: bonds (distance) C4'-P energy: -36.488 bonds (distance) P-C4' energy: -34.757 flat angles C4'-P-C4' energy: -41.530 flat angles P-C4'-P energy: -32.626 tors. eta vs tors. theta energy: -43.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 499 Temperature: 1.200000 Total energy: -561.635891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.635891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.635891 (E_RNA) where: Base-Base interactions energy: -381.439 where: short stacking energy: -159.341 Base-Backbone interact. energy: -0.208 local terms energy: -179.989058 where: bonds (distance) C4'-P energy: -36.423 bonds (distance) P-C4' energy: -38.399 flat angles C4'-P-C4' energy: -34.983 flat angles P-C4'-P energy: -30.043 tors. eta vs tors. theta energy: -40.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 499 Temperature: 1.250000 Total energy: -511.045245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.045245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.045245 (E_RNA) where: Base-Base interactions energy: -337.206 where: short stacking energy: -149.180 Base-Backbone interact. energy: -1.917 local terms energy: -171.922475 where: bonds (distance) C4'-P energy: -35.367 bonds (distance) P-C4' energy: -21.908 flat angles C4'-P-C4' energy: -40.175 flat angles P-C4'-P energy: -30.510 tors. eta vs tors. theta energy: -43.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 499 Temperature: 1.300000 Total energy: -260.470830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.470830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.470830 (E_RNA) where: Base-Base interactions energy: -120.571 where: short stacking energy: -78.622 Base-Backbone interact. energy: 0.551 local terms energy: -140.451044 where: bonds (distance) C4'-P energy: -35.823 bonds (distance) P-C4' energy: -33.148 flat angles C4'-P-C4' energy: -39.783 flat angles P-C4'-P energy: -20.376 tors. eta vs tors. theta energy: -11.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 499 Temperature: 1.350000 Total energy: -170.070578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.070578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.070578 (E_RNA) where: Base-Base interactions energy: -49.204 where: short stacking energy: -32.968 Base-Backbone interact. energy: 1.505 local terms energy: -122.371172 where: bonds (distance) C4'-P energy: -30.094 bonds (distance) P-C4' energy: -41.226 flat angles C4'-P-C4' energy: -32.823 flat angles P-C4'-P energy: -24.185 tors. eta vs tors. theta energy: 5.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 500 Temperature: 0.900000 Total energy: -721.876491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.876491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.876491 (E_RNA) where: Base-Base interactions energy: -487.000 where: short stacking energy: -205.603 Base-Backbone interact. energy: -0.380 local terms energy: -234.496594 where: bonds (distance) C4'-P energy: -43.146 bonds (distance) P-C4' energy: -45.445 flat angles C4'-P-C4' energy: -49.680 flat angles P-C4'-P energy: -35.970 tors. eta vs tors. theta energy: -60.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 500 Temperature: 0.950000 Total energy: -672.839238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.839238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.839238 (E_RNA) where: Base-Base interactions energy: -455.449 where: short stacking energy: -216.670 Base-Backbone interact. energy: -0.081 local terms energy: -217.308850 where: bonds (distance) C4'-P energy: -41.920 bonds (distance) P-C4' energy: -33.715 flat angles C4'-P-C4' energy: -52.138 flat angles P-C4'-P energy: -29.554 tors. eta vs tors. theta energy: -59.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 500 Temperature: 1.000000 Total energy: -688.179717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.179717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.179717 (E_RNA) where: Base-Base interactions energy: -469.631 where: short stacking energy: -193.334 Base-Backbone interact. energy: -1.504 local terms energy: -217.044991 where: bonds (distance) C4'-P energy: -38.723 bonds (distance) P-C4' energy: -35.829 flat angles C4'-P-C4' energy: -47.975 flat angles P-C4'-P energy: -32.254 tors. eta vs tors. theta energy: -62.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 500 Temperature: 1.050000 Total energy: -644.108609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.108609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.108609 (E_RNA) where: Base-Base interactions energy: -432.143 where: short stacking energy: -177.999 Base-Backbone interact. energy: -0.578 local terms energy: -211.387509 where: bonds (distance) C4'-P energy: -45.741 bonds (distance) P-C4' energy: -37.244 flat angles C4'-P-C4' energy: -44.419 flat angles P-C4'-P energy: -26.138 tors. eta vs tors. theta energy: -57.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 500 Temperature: 1.100000 Total energy: -673.301215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.301215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.301215 (E_RNA) where: Base-Base interactions energy: -467.586 where: short stacking energy: -194.642 Base-Backbone interact. energy: -0.371 local terms energy: -205.344393 where: bonds (distance) C4'-P energy: -39.897 bonds (distance) P-C4' energy: -39.991 flat angles C4'-P-C4' energy: -37.421 flat angles P-C4'-P energy: -32.770 tors. eta vs tors. theta energy: -55.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 500 Temperature: 1.150000 Total energy: -599.054141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.054141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.054141 (E_RNA) where: Base-Base interactions energy: -403.653 where: short stacking energy: -159.069 Base-Backbone interact. energy: -0.255 local terms energy: -195.145820 where: bonds (distance) C4'-P energy: -38.626 bonds (distance) P-C4' energy: -43.489 flat angles C4'-P-C4' energy: -41.547 flat angles P-C4'-P energy: -24.164 tors. eta vs tors. theta energy: -47.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 500 Temperature: 1.200000 Total energy: -551.402541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.402541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.402541 (E_RNA) where: Base-Base interactions energy: -372.527 where: short stacking energy: -150.294 Base-Backbone interact. energy: 0.973 local terms energy: -179.848523 where: bonds (distance) C4'-P energy: -36.710 bonds (distance) P-C4' energy: -40.475 flat angles C4'-P-C4' energy: -40.072 flat angles P-C4'-P energy: -29.131 tors. eta vs tors. theta energy: -33.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 500 Temperature: 1.250000 Total energy: -517.583466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.583466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.583466 (E_RNA) where: Base-Base interactions energy: -357.810 where: short stacking energy: -155.018 Base-Backbone interact. energy: -0.243 local terms energy: -159.530119 where: bonds (distance) C4'-P energy: -24.034 bonds (distance) P-C4' energy: -37.987 flat angles C4'-P-C4' energy: -35.007 flat angles P-C4'-P energy: -22.964 tors. eta vs tors. theta energy: -39.539 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: 2 ===================================== Write number: 500 Temperature: 1.300000 Total energy: -231.838327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.838327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.838327 (E_RNA) where: Base-Base interactions energy: -102.099 where: short stacking energy: -53.603 Base-Backbone interact. energy: -0.342 local terms energy: -129.397710 where: bonds (distance) C4'-P energy: -31.428 bonds (distance) P-C4' energy: -33.480 flat angles C4'-P-C4' energy: -36.194 flat angles P-C4'-P energy: -29.236 tors. eta vs tors. theta energy: 0.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 500 Temperature: 1.350000 Total energy: -190.556331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.556331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.556331 (E_RNA) where: Base-Base interactions energy: -95.834 where: short stacking energy: -61.775 Base-Backbone interact. energy: 3.518 local terms energy: -98.240162 where: bonds (distance) C4'-P energy: -24.404 bonds (distance) P-C4' energy: -31.035 flat angles C4'-P-C4' energy: -29.757 flat angles P-C4'-P energy: -17.749 tors. eta vs tors. theta energy: 4.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 501 Temperature: 0.900000 Total energy: -701.234761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.234761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.234761 (E_RNA) where: Base-Base interactions energy: -478.317 where: short stacking energy: -205.043 Base-Backbone interact. energy: -0.099 local terms energy: -222.819428 where: bonds (distance) C4'-P energy: -43.828 bonds (distance) P-C4' energy: -42.299 flat angles C4'-P-C4' energy: -41.749 flat angles P-C4'-P energy: -33.883 tors. eta vs tors. theta energy: -61.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 501 Temperature: 0.950000 Total energy: -677.023491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.023491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.023491 (E_RNA) where: Base-Base interactions energy: -471.876 where: short stacking energy: -199.960 Base-Backbone interact. energy: 0.483 local terms energy: -205.630253 where: bonds (distance) C4'-P energy: -43.790 bonds (distance) P-C4' energy: -34.732 flat angles C4'-P-C4' energy: -37.451 flat angles P-C4'-P energy: -27.334 tors. eta vs tors. theta energy: -62.324 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: 3, replica: 5 ===================================== Write number: 501 Temperature: 1.000000 Total energy: -686.627368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.627368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.627368 (E_RNA) where: Base-Base interactions energy: -469.384 where: short stacking energy: -188.739 Base-Backbone interact. energy: 0.499 local terms energy: -217.742087 where: bonds (distance) C4'-P energy: -38.208 bonds (distance) P-C4' energy: -43.637 flat angles C4'-P-C4' energy: -45.358 flat angles P-C4'-P energy: -29.998 tors. eta vs tors. theta energy: -60.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 501 Temperature: 1.050000 Total energy: -679.067766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.067766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.067766 (E_RNA) where: Base-Base interactions energy: -463.272 where: short stacking energy: -197.914 Base-Backbone interact. energy: 0.735 local terms energy: -216.530354 where: bonds (distance) C4'-P energy: -31.517 bonds (distance) P-C4' energy: -45.483 flat angles C4'-P-C4' energy: -41.989 flat angles P-C4'-P energy: -31.395 tors. eta vs tors. theta energy: -66.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 501 Temperature: 1.100000 Total energy: -639.138728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.138728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.138728 (E_RNA) where: Base-Base interactions energy: -446.846 where: short stacking energy: -178.607 Base-Backbone interact. energy: 0.305 local terms energy: -192.597698 where: bonds (distance) C4'-P energy: -41.050 bonds (distance) P-C4' energy: -31.071 flat angles C4'-P-C4' energy: -43.177 flat angles P-C4'-P energy: -28.379 tors. eta vs tors. theta energy: -48.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 501 Temperature: 1.150000 Total energy: -557.137056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.137056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.137056 (E_RNA) where: Base-Base interactions energy: -371.727 where: short stacking energy: -155.472 Base-Backbone interact. energy: -0.506 local terms energy: -184.904817 where: bonds (distance) C4'-P energy: -39.235 bonds (distance) P-C4' energy: -36.123 flat angles C4'-P-C4' energy: -39.234 flat angles P-C4'-P energy: -30.113 tors. eta vs tors. theta energy: -40.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 501 Temperature: 1.200000 Total energy: -575.011355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.011355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.011355 (E_RNA) where: Base-Base interactions energy: -389.166 where: short stacking energy: -170.224 Base-Backbone interact. energy: -0.928 local terms energy: -184.916509 where: bonds (distance) C4'-P energy: -33.122 bonds (distance) P-C4' energy: -37.320 flat angles C4'-P-C4' energy: -35.864 flat angles P-C4'-P energy: -32.371 tors. eta vs tors. theta energy: -46.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 501 Temperature: 1.250000 Total energy: -489.952149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.952149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.952149 (E_RNA) where: Base-Base interactions energy: -315.196 where: short stacking energy: -136.750 Base-Backbone interact. energy: -0.755 local terms energy: -174.001318 where: bonds (distance) C4'-P energy: -39.784 bonds (distance) P-C4' energy: -37.755 flat angles C4'-P-C4' energy: -39.962 flat angles P-C4'-P energy: -29.934 tors. eta vs tors. theta energy: -26.567 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: 501 Temperature: 1.300000 Total energy: -240.851450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.851450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.851450 (E_RNA) where: Base-Base interactions energy: -110.505 where: short stacking energy: -63.773 Base-Backbone interact. energy: -0.806 local terms energy: -129.540795 where: bonds (distance) C4'-P energy: -40.299 bonds (distance) P-C4' energy: -31.093 flat angles C4'-P-C4' energy: -34.630 flat angles P-C4'-P energy: -27.232 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: 7 ===================================== Write number: 501 Temperature: 1.350000 Total energy: -191.732956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.732956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.732956 (E_RNA) where: Base-Base interactions energy: -84.483 where: short stacking energy: -58.552 Base-Backbone interact. energy: -0.852 local terms energy: -106.398094 where: bonds (distance) C4'-P energy: -31.576 bonds (distance) P-C4' energy: -28.830 flat angles C4'-P-C4' energy: -25.360 flat angles P-C4'-P energy: -21.128 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) replica 9 ended at temp. level: 1, temp: 0.900000 for this replica: moves confirmed at first: 41674735 moves confirmed later: 47767127 all moves confirmed: 89441862 percent of confirmed moves: 11.180233 current total energy: -673.559093 recalc. total energy: -673.559093 replica 3 ended at temp. level: 2, temp: 0.950000 for this replica: moves confirmed at first: 37359012 moves confirmed later: 42104894 all moves confirmed: 79463906 percent of confirmed moves: 9.932988 current total energy: -623.164829 recalc. total energy: -623.164829 replica 10 ended at temp. level: 3, temp: 1.000000 for this replica: moves confirmed at first: 47605981 moves confirmed later: 55164593 all moves confirmed: 102770574 percent of confirmed moves: 12.846322 current total energy: -635.803505 recalc. total energy: -635.803505 replica 5 ended at temp. level: 4, temp: 1.050000 for this replica: moves confirmed at first: 30368609 moves confirmed later: 32923364 all moves confirmed: 63291973 percent of confirmed moves: 7.911497 current total energy: -601.174218 recalc. total energy: -601.174218 replica 8 ended at temp. level: 5, temp: 1.100000 for this replica: moves confirmed at first: 55538172 moves confirmed later: 65420720 all moves confirmed: 120958892 percent of confirmed moves: 15.119862 current total energy: -626.693385 recalc. total energy: -626.693385 replica 4 ended at temp. level: 6, temp: 1.150000 for this replica: moves confirmed at first: 42293021 moves confirmed later: 48295970 all moves confirmed: 90588991 percent of confirmed moves: 11.323624 current total energy: -496.343825 recalc. total energy: -496.343825 replica 1 ended at temp. level: 7, temp: 1.200000 for this replica: moves confirmed at first: 33744534 moves confirmed later: 37446944 all moves confirmed: 71191478 percent of confirmed moves: 8.898935 current total energy: -467.482707 recalc. total energy: -467.482707 replica 6 ended at temp. level: 8, temp: 1.250000 for this replica: moves confirmed at first: 52250809 moves confirmed later: 61569840 all moves confirmed: 113820649 percent of confirmed moves: 14.227581 current total energy: -411.223827 recalc. total energy: -411.223827 replica 2 ended at temp. level: 9, temp: 1.300000 for this replica: moves confirmed at first: 70769110 moves confirmed later: 85286276 all moves confirmed: 156055386 percent of confirmed moves: 19.506923 current total energy: -176.947239 recalc. total energy: -176.947239 replica 7 ended at temp. level: 10, temp: 1.350000 for this replica: moves confirmed at first: 74404054 moves confirmed later: 90051253 all moves confirmed: 164455307 percent of confirmed moves: 20.556913 current total energy: -117.939506 recalc. total energy: -117.939506 out arg RESULTS//1/Yang-fbec2e2e_01 Time of doing 8000000 iterations: 5958.767 seconds